(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
type: datablock
datablock name: 4AI
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory
has pdbx chem comp synonyms category: pdbx chem comp synonymsCategory

4AI
type: chem comp
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
chem comp.id: 4AI
chem comp.formula weight: 588.740
chem comp.name: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx initial date: 2023-01-05
chem comp.pdbx model coordinates db code: 8HNL
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2023-11-24
chem comp.pdbx processing site: PDBC
chem comp.pdbx release status: REL
chem comp.pdbx synonyms: PS372424
chem comp.pdbx type: HETAIN
chem comp.three letter code: 4AI
chem comp.type: non-polymer

C1,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 116.952
chem comp atom.model cartn y: 131.143
chem comp atom.model cartn z: 89.556
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C10,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.265
chem comp atom.model cartn y: 134.228
chem comp atom.model cartn z: 84.087
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C11,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.483
chem comp atom.model cartn y: 133.795
chem comp atom.model cartn z: 82.851
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C12,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C12
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.568
chem comp atom.model cartn y: 134.903
chem comp atom.model cartn z: 82.382
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C12
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C13,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C13
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.619
chem comp atom.model cartn y: 136.955
chem comp atom.model cartn z: 83.280
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C13
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C14,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C14
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.475
chem comp atom.model cartn y: 131.255
chem comp atom.model cartn z: 85.194
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C14
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C15,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C15
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.340
chem comp atom.model cartn y: 130.710
chem comp atom.model cartn z: 86.066
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C15
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C

C16,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C16
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.120
chem comp atom.model cartn y: 130.452
chem comp atom.model cartn z: 85.187
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C16
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C17,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C17
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.545
chem comp atom.model cartn y: 131.749
chem comp atom.model cartn z: 84.706
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C17
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C18,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C18
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.128
chem comp atom.model cartn y: 131.935
chem comp atom.model cartn z: 83.388
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C18
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C19,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C19
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 106.608
chem comp atom.model cartn y: 133.144
chem comp atom.model cartn z: 82.985
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C19
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 116.975
chem comp atom.model cartn y: 132.531
chem comp atom.model cartn z: 90.160
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C20,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C20
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 106.506
chem comp atom.model cartn y: 134.181
chem comp atom.model cartn z: 83.889
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C20
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C21,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C21
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 106.926
chem comp atom.model cartn y: 134.010
chem comp atom.model cartn z: 85.195
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C21
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C22,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C22
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.454
chem comp atom.model cartn y: 132.796
chem comp atom.model cartn z: 85.610
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C22
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C23,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C23
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C16
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.902
chem comp atom.model cartn y: 132.593
chem comp atom.model cartn z: 87.028
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C23
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C24,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C24
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C17
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.751
chem comp atom.model cartn y: 131.534
chem comp atom.model cartn z: 88.289
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C24
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C25,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C25
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C18
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.648
chem comp atom.model cartn y: 132.632
chem comp atom.model cartn z: 89.307
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C25
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C26,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C26
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C19
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.681
chem comp atom.model cartn y: 133.712
chem comp atom.model cartn z: 89.069
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C26
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C27,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C27
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C20
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.849
chem comp atom.model cartn y: 134.596
chem comp atom.model cartn z: 90.271
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C27
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C28,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C28
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C21
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.345
chem comp atom.model cartn y: 135.987
chem comp atom.model cartn z: 90.074
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C28
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C29,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C29
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C22
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.247
chem comp atom.model cartn y: 136.548
chem comp atom.model cartn z: 90.966
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C29
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C23
chem comp atom.charge: 0
chem comp atom.model cartn x: 115.768
chem comp atom.model cartn y: 133.346
chem comp atom.model cartn z: 89.705
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C30,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C30
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C24
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.707
chem comp atom.model cartn y: 137.838
chem comp atom.model cartn z: 90.775
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C30
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C31,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C31
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C25
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.270
chem comp atom.model cartn y: 138.574
chem comp atom.model cartn z: 89.700
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C31
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C32,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C32
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C26
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.375
chem comp atom.model cartn y: 138.030
chem comp atom.model cartn z: 88.811
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C32
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C33,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C33
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C27
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.911
chem comp atom.model cartn y: 136.741
chem comp atom.model cartn z: 88.994
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C33
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C4,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C28
chem comp atom.charge: 0
chem comp atom.model cartn x: 115.256
chem comp atom.model cartn y: 132.881
chem comp atom.model cartn z: 88.357
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C29
chem comp atom.charge: 0
chem comp atom.model cartn x: 114.718
chem comp atom.model cartn y: 131.468
chem comp atom.model cartn z: 88.466
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C5
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C30
chem comp atom.charge: 0
chem comp atom.model cartn x: 115.533
chem comp atom.model cartn y: 130.629
chem comp atom.model cartn z: 89.445
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C31
chem comp atom.charge: 0
chem comp atom.model cartn x: 114.207
chem comp atom.model cartn y: 133.830
chem comp atom.model cartn z: 87.799
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C8,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C32
chem comp atom.charge: 0
chem comp atom.model cartn x: 113.192
chem comp atom.model cartn y: 133.650
chem comp atom.model cartn z: 85.587
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C8
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C9,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: C9
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: C33
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.018
chem comp atom.model cartn y: 133.098
chem comp atom.model cartn z: 84.783
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: C9
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C

N1,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N1
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 113.344
chem comp atom.model cartn y: 133.177
chem comp atom.model cartn z: 86.825
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: N1
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N2,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N2
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: N2
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.263
chem comp atom.model cartn y: 135.820
chem comp atom.model cartn z: 83.491
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: N2
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N3,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N3
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: N3
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.669
chem comp atom.model cartn y: 137.371
chem comp atom.model cartn z: 84.119
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: N3
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N4,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N4
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: N4
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.897
chem comp atom.model cartn y: 137.728
chem comp atom.model cartn z: 82.230
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: N4
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N5,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N5
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: N5
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.132
chem comp atom.model cartn y: 132.334
chem comp atom.model cartn z: 85.641
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: N5
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N6,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: N6
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: N6
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.007
chem comp atom.model cartn y: 131.627
chem comp atom.model cartn z: 87.165
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: N6
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

O1,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: O1
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 113.937
chem comp atom.model cartn y: 134.495
chem comp atom.model cartn z: 85.100
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: O1
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O2,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: O2
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.774
chem comp atom.model cartn y: 130.726
chem comp atom.model cartn z: 84.121
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: O2
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O3,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: O3
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: O3
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.507
chem comp atom.model cartn y: 130.589
chem comp atom.model cartn z: 88.470
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: O3
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O4,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: O4
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: O4
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.582
chem comp atom.model cartn y: 134.186
chem comp atom.model cartn z: 91.383
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: O4
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

H1,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 117.533
chem comp atom.model cartn y: 130.462
chem comp atom.model cartn z: 90.195
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 117.402
chem comp atom.model cartn y: 131.179
chem comp atom.model cartn z: 88.553
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.995
chem comp atom.model cartn y: 134.992
chem comp atom.model cartn z: 83.782
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.557
chem comp atom.model cartn y: 134.664
chem comp atom.model cartn z: 84.807
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 47
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.880
chem comp atom.model cartn y: 132.909
chem comp atom.model cartn z: 83.098
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 48
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.190
chem comp atom.model cartn y: 133.545
chem comp atom.model cartn z: 82.046
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 49
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.061
chem comp atom.model cartn y: 135.463
chem comp atom.model cartn z: 81.574
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H7
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 50
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.632
chem comp atom.model cartn y: 134.465
chem comp atom.model cartn z: 82.006
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 51
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H9
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.666
chem comp atom.model cartn y: 129.749
chem comp atom.model cartn z: 86.490
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H9
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 52
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.360
chem comp atom.model cartn y: 129.912
chem comp atom.model cartn z: 85.770
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 53
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.419
chem comp atom.model cartn y: 129.843
chem comp atom.model cartn z: 84.321
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H11
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 54
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.214
chem comp atom.model cartn y: 131.125
chem comp atom.model cartn z: 82.679
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H12
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 55
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H13,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H13
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 106.281
chem comp atom.model cartn y: 133.280
chem comp atom.model cartn z: 81.965
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H13
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 56
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H14,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H14
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 116.959
chem comp atom.model cartn y: 132.446
chem comp atom.model cartn z: 91.257
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H14
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 57
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H15
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: 117.895
chem comp atom.model cartn y: 133.045
chem comp atom.model cartn z: 89.845
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H15
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 58
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H16,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H16
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H16
chem comp atom.charge: 0
chem comp atom.model cartn x: 106.097
chem comp atom.model cartn y: 135.130
chem comp atom.model cartn z: 83.575
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H16
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 59
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H17,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H17
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H17
chem comp atom.charge: 0
chem comp atom.model cartn x: 106.843
chem comp atom.model cartn y: 134.827
chem comp atom.model cartn z: 85.897
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H17
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 60
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H18,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H18
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H18
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.235
chem comp atom.model cartn y: 133.561
chem comp atom.model cartn z: 87.430
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H18
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 61
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H19,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H19
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H19
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.046
chem comp atom.model cartn y: 132.228
chem comp atom.model cartn z: 87.614
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H19
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 62
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H20,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H20
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H20
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.645
chem comp atom.model cartn y: 133.079
chem comp atom.model cartn z: 89.249
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H20
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 63
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H21,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H21
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H21
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.802
chem comp atom.model cartn y: 132.205
chem comp atom.model cartn z: 90.309
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H21
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 64
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H22,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H22
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H22
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.646
chem comp atom.model cartn y: 133.237
chem comp atom.model cartn z: 88.838
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H22
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 65
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H23,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H23
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H23
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.362
chem comp atom.model cartn y: 134.328
chem comp atom.model cartn z: 88.215
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H23
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 66
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H24,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H24
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H24
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.592
chem comp atom.model cartn y: 135.975
chem comp atom.model cartn z: 91.814
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H24
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 67
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H25,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H25
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H25
chem comp atom.charge: 0
chem comp atom.model cartn x: 116.060
chem comp atom.model cartn y: 134.404
chem comp atom.model cartn z: 89.630
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H25
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 68
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H26,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H26
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H26
chem comp atom.charge: 0
chem comp atom.model cartn x: 114.964
chem comp atom.model cartn y: 133.239
chem comp atom.model cartn z: 90.448
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H26
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 69
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H27,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H27
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H27
chem comp atom.charge: 0
chem comp atom.model cartn x: 113.411
chem comp atom.model cartn y: 138.268
chem comp atom.model cartn z: 91.472
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H27
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 70
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H28,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H28
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H28
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.631
chem comp atom.model cartn y: 139.581
chem comp atom.model cartn z: 89.554
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H28
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 71
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H29,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H29
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H29
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.033
chem comp atom.model cartn y: 138.611
chem comp atom.model cartn z: 87.967
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H29
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 72
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H30,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H30
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H30
chem comp atom.charge: 0
chem comp atom.model cartn x: 110.207
chem comp atom.model cartn y: 136.319
chem comp atom.model cartn z: 88.292
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H30
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 73
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H31,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H31
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H31
chem comp atom.charge: 0
chem comp atom.model cartn x: 116.105
chem comp atom.model cartn y: 132.867
chem comp atom.model cartn z: 87.658
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H31
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 74
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H32,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H32
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H32
chem comp atom.charge: 0
chem comp atom.model cartn x: 113.675
chem comp atom.model cartn y: 131.509
chem comp atom.model cartn z: 88.814
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H32
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 75
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H33,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H33
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H33
chem comp atom.charge: 0
chem comp atom.model cartn x: 114.755
chem comp atom.model cartn y: 130.995
chem comp atom.model cartn z: 87.474
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H33
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 76
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H34,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H34
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H34
chem comp atom.charge: 0
chem comp atom.model cartn x: 115.058
chem comp atom.model cartn y: 130.671
chem comp atom.model cartn z: 90.436
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H34
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 77
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H35,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H35
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H35
chem comp atom.charge: 0
chem comp atom.model cartn x: 115.555
chem comp atom.model cartn y: 129.587
chem comp atom.model cartn z: 89.093
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H35
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 78
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H36,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H36
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H36
chem comp atom.charge: 0
chem comp atom.model cartn x: 114.716
chem comp atom.model cartn y: 134.675
chem comp atom.model cartn z: 87.313
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H36
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 79
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H37,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H37
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H37
chem comp atom.charge: 0
chem comp atom.model cartn x: 113.588
chem comp atom.model cartn y: 134.203
chem comp atom.model cartn z: 88.628
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H37
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 80
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H38,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H38
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H38
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.423
chem comp atom.model cartn y: 132.432
chem comp atom.model cartn z: 84.006
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H38
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 81
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H39,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H39
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H39
chem comp atom.charge: 0
chem comp atom.model cartn x: 112.851
chem comp atom.model cartn y: 132.349
chem comp atom.model cartn z: 87.092
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H39
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 82
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H40,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H40
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H40
chem comp atom.charge: 0
chem comp atom.model cartn x: 109.547
chem comp atom.model cartn y: 135.581
chem comp atom.model cartn z: 84.419
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H40
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 83
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H41,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H41
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H41
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.435
chem comp atom.model cartn y: 136.822
chem comp atom.model cartn z: 84.921
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H41
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 84
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H42,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H42
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H42
chem comp atom.charge: 0
chem comp atom.model cartn x: 107.191
chem comp atom.model cartn y: 138.232
chem comp atom.model cartn z: 83.946
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H42
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 85
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H43,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H43
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H43
chem comp atom.charge: 0
chem comp atom.model cartn x: 108.331
chem comp atom.model cartn y: 138.552
chem comp atom.model cartn z: 82.211
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H43
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 86
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H44,4AI
type: chem comp atom
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
chem comp atom.atom id: H44
chem comp atom.comp id: 4AI
chem comp atom.alt atom id: H44
chem comp atom.charge: 0
chem comp atom.model cartn x: 111.008
chem comp atom.model cartn y: 132.620
chem comp atom.model cartn z: 86.591
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx backbone atom flag: N
chem comp atom.pdbx c terminal atom flag: N
chem comp atom.pdbx component atom id: H44
chem comp atom.pdbx component comp id: 4AI
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx n terminal atom flag: N
chem comp atom.pdbx ordinal: 87
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

N4,C13,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N4
chem comp bond.atom id 2: C13
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C12,C11,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C11
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,N2,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: N2
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,C10,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C10
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C19,C18,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C18
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C19,C20,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C20
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C13,N2,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: N2
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C13,N3,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: N3
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C18,C17,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C17
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C20,C21,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: C21
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C10,C9,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C9
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O2,C14,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: O2
chem comp bond.atom id 2: C14
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C17,C16,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C16
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C17,C22,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C22
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C9,C8,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C8
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,N5,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: N5
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1,C8,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: O1
chem comp bond.atom id 2: C8
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C16,C15,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: C15
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,N5,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: N5
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,C15,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C15
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C21,C22,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: C22
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,N1,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: N1
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C22,C23,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: C23
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,N6,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: N6
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N1,C7,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C7
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C23,N6,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: N6
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N6,C24,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N6
chem comp bond.atom id 2: C24
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,C4,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C4
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C24,O3,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: O3
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C24,C25,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: C25
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C5,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C3,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C3
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,C6,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C6
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C32,C33,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: C33
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C32,C31,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: C31
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,C28,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: C28
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C26,C25,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: C25
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C26,C27,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: C27
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,C1,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C1
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,C2,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C2
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C31,C30,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: C30
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,C2,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C2
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C28,C27,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: C27
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C28,C29,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: C29
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C27,O4,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: O4
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 45
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C30,C29,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: C29
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 46
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,H1,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H1
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 47
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,H2,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H2
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 48
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,H3,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H3
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 49
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,H4,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H4
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 50
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H5,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H5
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 51
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,H6,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H6
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 52
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,H7,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H7
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 53
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,H8,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H8
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 54
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,H9,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H9
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 55
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C16,H10,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H10
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 56
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C16,H11,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H11
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 57
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C18,H12,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: H12
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 58
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C19,H13,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H13
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 59
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,H14,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H14
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 60
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,H15,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H15
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 61
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C20,H16,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: H16
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 62
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C21,H17,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: H17
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 63
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C23,H18,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: H18
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 64
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C23,H19,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: H19
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 65
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C25,H20,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: H20
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 66
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C25,H21,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: H21
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 67
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C26,H22,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: H22
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 68
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C26,H23,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: H23
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 69
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C29,H24,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: H24
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 70
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3,H25,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H25
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 71
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3,H26,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H26
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 72
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,H27,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: H27
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 73
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C31,H28,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: H28
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 74
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C32,H29,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: H29
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 75
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,H30,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H30
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 76
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,H31,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H31
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 77
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H32,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H32
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 78
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H33,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H33
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 79
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,H34,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H34
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 80
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,H35,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H35
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 81
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,H36,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H36
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 82
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C7,H37,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H37
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 83
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,H38,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H38
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 84
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N1,H39,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: H39
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 85
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N2,H40,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N2
chem comp bond.atom id 2: H40
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 86
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N3,H41,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N3
chem comp bond.atom id 2: H41
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 87
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N3,H42,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N3
chem comp bond.atom id 2: H42
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 88
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N4,H43,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N4
chem comp bond.atom id 2: H43
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 89
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N5,H44,4AI
type: chem comp bond
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/4AI/chem_comp_atom/,
chem comp bond.atom id 1: N5
chem comp bond.atom id 2: H44
chem comp bond.comp id: 4AI
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 90
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,4AI,2023-01-05
type: pdbx chem comp audit
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 4AI
pdbx chem comp audit.date: 2023-01-05
pdbx chem comp audit.processing site: PDBC

Initial release,4AI,2023-11-29
type: pdbx chem comp audit
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: 4AI
pdbx chem comp audit.date: 2023-11-29
pdbx chem comp audit.processing site: RCSB

4AI,InChI,1.06,InChI
type: pdbx chem comp descriptor
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4AI
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.06
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1

4AI,InChI,1.06,InChIKey
type: pdbx chem comp descriptor
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4AI
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.06
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: KEDBAZLDJVHMAV-NSOVKSMOSA-N

4AI,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4AI
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: NC(=N)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4

4AI,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4AI
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4

4AI,OpenEye OEToolkits,2.0.7,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4AI
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: [H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4

4AI,OpenEye OEToolkits,2.0.7,SMILES
type: pdbx chem comp descriptor
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 4AI
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: c1ccc(cc1)C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCCNC(=N)N)C(=O)NCC4CCCCC4

4AI,OpenEye OEToolkits,2.0.7,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 4AI
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 2.0.7
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: (3~{S})-~{N}-[(2~{S})-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide

4AI,1
type: pdbx chem comp synonyms
of datablock: (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
reference to chem comp: chem comp
pdbx chem comp synonyms.comp id: 4AI
pdbx chem comp synonyms.ordinal: 1
pdbx chem comp synonyms.name: PS372424
pdbx chem comp synonyms.provenance: PUBCHEM