(2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
type: datablock
datablock name: 9VR
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

9VR
type: chem comp
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
chem comp.id: 9VR
chem comp.formula: C16 H19 F3 N4 O4
chem comp.formula weight: 388.342
chem comp.name: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates details: Corina
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2018-08-16
chem comp.pdbx model coordinates db code: 6ABM
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2019-04-12
chem comp.pdbx processing site: PDBJ
chem comp.pdbx release status: REL
chem comp.pdbx type: ATOMP
chem comp.three letter code: 9VR
chem comp.type: peptide linking

C10,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.260
chem comp atom.model cartn y: 47.047
chem comp atom.model cartn z: 204.593
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.018
chem comp atom.pdbx model cartn y ideal: 0.796
chem comp atom.pdbx model cartn z ideal: 1.081
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CE,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CE
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 225.186
chem comp atom.model cartn y: 45.710
chem comp atom.model cartn z: 205.688
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CE
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.656
chem comp atom.pdbx model cartn y ideal: 1.069
chem comp atom.pdbx model cartn z ideal: -0.154
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CB,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CB
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 223.349
chem comp atom.model cartn y: 46.502
chem comp atom.model cartn z: 209.010
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CB
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.110
chem comp atom.pdbx model cartn y ideal: -0.625
chem comp atom.pdbx model cartn z ideal: 0.007
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CA,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CA
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 223.537
chem comp atom.model cartn y: 48.020
chem comp atom.model cartn z: 209.246
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CA
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.526
chem comp atom.pdbx model cartn y ideal: -0.047
chem comp atom.pdbx model cartn z ideal: -0.050
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C

C26,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C26
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.665
chem comp atom.model cartn y: 46.219
chem comp atom.model cartn z: 202.366
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C26
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.020
chem comp atom.pdbx model cartn y ideal: 0.567
chem comp atom.pdbx model cartn z ideal: -1.303
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N1,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: N1
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 228.746
chem comp atom.model cartn y: 50.311
chem comp atom.model cartn z: 201.089
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N1
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.195
chem comp atom.pdbx model cartn y ideal: -2.435
chem comp atom.pdbx model cartn z ideal: -0.541
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N2,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: N2
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: N2
chem comp atom.charge: 0
chem comp atom.model cartn x: 230.026
chem comp atom.model cartn y: 50.221
chem comp atom.model cartn z: 200.992
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N2
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.132
chem comp atom.pdbx model cartn y ideal: -2.423
chem comp atom.pdbx model cartn z ideal: 0.697
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C3,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.481
chem comp atom.model cartn y: 50.006
chem comp atom.model cartn z: 202.324
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.119
chem comp atom.pdbx model cartn y ideal: -1.103
chem comp atom.pdbx model cartn z ideal: 0.063
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C4,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.781
chem comp atom.model cartn y: 51.051
chem comp atom.model cartn z: 203.439
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.388
chem comp atom.pdbx model cartn y ideal: -0.250
chem comp atom.pdbx model cartn z ideal: 0.120
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

F5,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: F5
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: F1
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.229
chem comp atom.model cartn y: 50.861
chem comp atom.model cartn z: 204.647
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: F5
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.293
chem comp atom.pdbx model cartn y ideal: 0.657
chem comp atom.pdbx model cartn z ideal: 1.181
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: F

F6,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: F6
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: F2
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.359
chem comp atom.model cartn y: 52.240
chem comp atom.model cartn z: 203.032
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: F6
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 8.498
chem comp atom.pdbx model cartn y ideal: -1.080
chem comp atom.pdbx model cartn z ideal: 0.313
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: F

F7,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: F7
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: F3
chem comp atom.charge: 0
chem comp atom.model cartn x: 231.095
chem comp atom.model cartn y: 51.142
chem comp atom.model cartn z: 203.629
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: F7
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.533
chem comp atom.pdbx model cartn y ideal: 0.451
chem comp atom.pdbx model cartn z ideal: -1.082
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: F

C8,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C8
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.478
chem comp atom.model cartn y: 48.597
chem comp atom.model cartn z: 202.791
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C8
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.814
chem comp atom.pdbx model cartn y ideal: -0.351
chem comp atom.pdbx model cartn z ideal: -0.010
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C9,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C9
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.257
chem comp atom.model cartn y: 48.328
chem comp atom.model cartn z: 204.130
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C9
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.214
chem comp atom.pdbx model cartn y ideal: 0.106
chem comp atom.pdbx model cartn z ideal: 1.148
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C11,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.447
chem comp atom.model cartn y: 45.991
chem comp atom.model cartn z: 203.736
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.419
chem comp atom.pdbx model cartn y ideal: 1.023
chem comp atom.pdbx model cartn z ideal: -0.144
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C12,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C12
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.424
chem comp atom.model cartn y: 44.608
chem comp atom.model cartn z: 204.294
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C12
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.112
chem comp atom.pdbx model cartn y ideal: 1.770
chem comp atom.pdbx model cartn z ideal: -0.217
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O13,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O13
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 228.936
chem comp atom.model cartn y: 44.827
chem comp atom.model cartn z: 205.653
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O13
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.011
chem comp atom.pdbx model cartn y ideal: 0.827
chem comp atom.pdbx model cartn z ideal: -0.127
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C14,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C14
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 227.509
chem comp atom.model cartn y: 44.715
chem comp atom.model cartn z: 205.804
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C14
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.234
chem comp atom.pdbx model cartn y ideal: 1.336
chem comp atom.pdbx model cartn z ideal: -0.177
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O15,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O15
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 227.011
chem comp atom.model cartn y: 43.659
chem comp atom.model cartn z: 206.164
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O15
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.397
chem comp atom.pdbx model cartn y ideal: 2.534
chem comp atom.pdbx model cartn z ideal: -0.293
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

NZ,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: NZ
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: N3
chem comp atom.charge: 0
chem comp atom.model cartn x: 226.632
chem comp atom.model cartn y: 45.852
chem comp atom.model cartn z: 205.512
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: NZ
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.301
chem comp atom.pdbx model cartn y ideal: 0.515
chem comp atom.pdbx model cartn z ideal: -0.099
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

CD,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CD
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 224.940
chem comp atom.model cartn y: 45.950
chem comp atom.model cartn z: 207.164
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CD
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.676
chem comp atom.pdbx model cartn y ideal: -0.067
chem comp atom.pdbx model cartn z ideal: -0.045
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CG,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CG
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 223.463
chem comp atom.model cartn y: 46.023
chem comp atom.model cartn z: 207.553
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CG
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.091
chem comp atom.pdbx model cartn y ideal: 0.511
chem comp atom.pdbx model cartn z ideal: -0.102
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: N
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: N4
chem comp atom.charge: 0
chem comp atom.model cartn x: 224.032
chem comp atom.model cartn y: 48.246
chem comp atom.model cartn z: 210.631
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.758
chem comp atom.pdbx model cartn y ideal: 0.797
chem comp atom.pdbx model cartn z ideal: 1.130
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 222.314
chem comp atom.model cartn y: 48.952
chem comp atom.model cartn z: 209.013
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -9.528
chem comp atom.pdbx model cartn y ideal: -1.173
chem comp atom.pdbx model cartn z ideal: -0.067
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: O3
chem comp atom.charge: 0
chem comp atom.model cartn x: 221.258
chem comp atom.model cartn y: 48.602
chem comp atom.model cartn z: 208.216
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -10.100
chem comp atom.pdbx model cartn y ideal: -1.487
chem comp atom.pdbx model cartn z ideal: 0.950
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

OXT,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: OXT
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: O4
chem comp atom.charge: 0
chem comp atom.model cartn x: 222.301
chem comp atom.model cartn y: 50.186
chem comp atom.model cartn z: 209.605
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: OXT
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: Y
chem comp atom.pdbx model cartn x ideal: -9.785
chem comp atom.pdbx model cartn y ideal: -1.826
chem comp atom.pdbx model cartn z ideal: -1.211
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C27,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C27
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: C16
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.682
chem comp atom.model cartn y: 47.547
chem comp atom.model cartn z: 201.884
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C27
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.219
chem comp atom.pdbx model cartn y ideal: -0.118
chem comp atom.pdbx model cartn z ideal: -1.236
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

H1,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.114
chem comp atom.model cartn y: 46.860
chem comp atom.model cartn z: 205.647
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.549
chem comp atom.pdbx model cartn y ideal: 1.153
chem comp atom.pdbx model cartn z ideal: 1.986
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HE2,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HE2
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 224.649
chem comp atom.model cartn y: 46.454
chem comp atom.model cartn z: 205.081
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HE2
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.798
chem comp atom.pdbx model cartn y ideal: 1.765
chem comp atom.pdbx model cartn z ideal: 0.673
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HE3,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HE3
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 224.860
chem comp atom.model cartn y: 44.699
chem comp atom.model cartn z: 205.402
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HE3
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.797
chem comp atom.pdbx model cartn y ideal: 1.594
chem comp atom.pdbx model cartn z ideal: -1.098
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HB2,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HB2
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 222.349
chem comp atom.model cartn y: 46.226
chem comp atom.model cartn z: 209.377
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HB2
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.970
chem comp atom.pdbx model cartn y ideal: -1.150
chem comp atom.pdbx model cartn z ideal: 0.952
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HB3,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HB3
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 224.114
chem comp atom.model cartn y: 45.974
chem comp atom.model cartn z: 209.598
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HB3
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.969
chem comp atom.pdbx model cartn y ideal: -1.321
chem comp atom.pdbx model cartn z ideal: -0.820
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HA,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HA
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 224.325
chem comp atom.model cartn y: 48.354
chem comp atom.model cartn z: 208.555
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HA
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.638
chem comp atom.pdbx model cartn y ideal: 0.552
chem comp atom.pdbx model cartn z ideal: -0.953
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.817
chem comp atom.model cartn y: 45.390
chem comp atom.model cartn z: 201.691
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H7
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.552
chem comp atom.pdbx model cartn y ideal: 0.744
chem comp atom.pdbx model cartn z ideal: -2.260
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.080
chem comp atom.model cartn y: 49.143
chem comp atom.model cartn z: 204.816
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.679
chem comp atom.pdbx model cartn y ideal: -0.076
chem comp atom.pdbx model cartn z ideal: 2.106
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 228.741
chem comp atom.model cartn y: 43.961
chem comp atom.model cartn z: 203.725
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H11
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.052
chem comp atom.pdbx model cartn y ideal: 2.479
chem comp atom.pdbx model cartn z ideal: 0.609
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 230.430
chem comp atom.model cartn y: 44.164
chem comp atom.model cartn z: 204.299
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H12
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.053
chem comp atom.pdbx model cartn y ideal: 2.308
chem comp atom.pdbx model cartn z ideal: -1.163
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HZ,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HZ
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 227.018
chem comp atom.model cartn y: 46.718
chem comp atom.model cartn z: 205.195
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HZ
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.171
chem comp atom.pdbx model cartn y ideal: -0.442
chem comp atom.pdbx model cartn z ideal: -0.007
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HD2,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HD2
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 225.405
chem comp atom.model cartn y: 45.128
chem comp atom.model cartn z: 207.729
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HD2
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.534
chem comp atom.pdbx model cartn y ideal: -0.763
chem comp atom.pdbx model cartn z ideal: -0.872
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HD3,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HD3
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: 225.417
chem comp atom.model cartn y: 46.901
chem comp atom.model cartn z: 207.442
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HD3
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.535
chem comp atom.pdbx model cartn y ideal: -0.592
chem comp atom.pdbx model cartn z ideal: 0.900
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HG2,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HG2
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H16
chem comp atom.charge: 0
chem comp atom.model cartn x: 222.942
chem comp atom.model cartn y: 46.731
chem comp atom.model cartn z: 206.891
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HG2
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.232
chem comp atom.pdbx model cartn y ideal: 1.036
chem comp atom.pdbx model cartn z ideal: -1.046
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HG3,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HG3
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H17
chem comp atom.charge: 0
chem comp atom.model cartn x: 223.007
chem comp atom.model cartn y: 45.027
chem comp atom.model cartn z: 207.456
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HG3
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.233
chem comp atom.pdbx model cartn y ideal: 1.207
chem comp atom.pdbx model cartn z ideal: 0.725
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H18
chem comp atom.charge: 0
chem comp atom.model cartn x: 224.154
chem comp atom.model cartn y: 49.226
chem comp atom.model cartn z: 210.786
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -9.662
chem comp atom.pdbx model cartn y ideal: 1.242
chem comp atom.pdbx model cartn z ideal: 1.084
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H19
chem comp atom.charge: 0
chem comp atom.model cartn x: 223.367
chem comp atom.model cartn y: 47.886
chem comp atom.model cartn z: 211.285
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: Y
chem comp atom.pdbx model cartn x ideal: -8.660
chem comp atom.pdbx model cartn y ideal: 0.264
chem comp atom.pdbx model cartn z ideal: 1.981
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HXT,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: HXT
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H21
chem comp atom.charge: 0
chem comp atom.model cartn x: 221.508
chem comp atom.model cartn y: 50.648
chem comp atom.model cartn z: 209.359
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HXT
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: Y
chem comp atom.pdbx model cartn x ideal: -10.435
chem comp atom.pdbx model cartn y ideal: -2.540
chem comp atom.pdbx model cartn z ideal: -1.172
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H22,9VR
type: chem comp atom
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H22
chem comp atom.comp id: 9VR
chem comp atom.alt atom id: H22
chem comp atom.charge: 0
chem comp atom.model cartn x: 229.849
chem comp atom.model cartn y: 47.750
chem comp atom.model cartn z: 200.836
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H22
chem comp atom.pdbx component comp id: 9VR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.688
chem comp atom.pdbx model cartn y ideal: -0.476
chem comp atom.pdbx model cartn z ideal: -2.141
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

N2,N1,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: N2
chem comp bond.atom id 2: N1
chem comp bond.comp id: 9VR
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

N2,C3,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: N2
chem comp bond.atom id 2: C3
chem comp bond.comp id: 9VR
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

N1,C3,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C3
chem comp bond.comp id: 9VR
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

C27,C26,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: C26
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C27,C8,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: C8
chem comp bond.comp id: 9VR
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: sing

C3,C8,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C8
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C3,C4,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C4
chem comp bond.comp id: 9VR
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

C26,C11,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: C11
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C8,C9,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C9
chem comp bond.comp id: 9VR
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: doub

F6,C4,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: F6
chem comp bond.atom id 2: C4
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,F7,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: F7
chem comp bond.comp id: 9VR
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

C4,F5,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: F5
chem comp bond.comp id: 9VR
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: sing

C11,C12,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C12
chem comp bond.comp id: 9VR
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

C11,C10,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C10
chem comp bond.comp id: 9VR
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,C10,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C10
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,O13,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: O13
chem comp bond.comp id: 9VR
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

NZ,CE,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: NZ
chem comp bond.atom id 2: CE
chem comp bond.comp id: 9VR
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: sing

NZ,C14,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: NZ
chem comp bond.atom id 2: C14
chem comp bond.comp id: 9VR
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

O13,C14,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: O13
chem comp bond.atom id 2: C14
chem comp bond.comp id: 9VR
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

CE,CD,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CE
chem comp bond.atom id 2: CD
chem comp bond.comp id: 9VR
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

C14,O15,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: O15
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CD,CG,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: CG
chem comp bond.comp id: 9VR
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

CG,CB,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CB
chem comp bond.comp id: 9VR
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

O,C,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: O
chem comp bond.atom id 2: C
chem comp bond.comp id: 9VR
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: doub

CB,CA,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CA
chem comp bond.comp id: 9VR
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

C,CA,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: CA
chem comp bond.comp id: 9VR
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

C,OXT,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: OXT
chem comp bond.comp id: 9VR
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

CA,N,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: N
chem comp bond.comp id: 9VR
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

C10,H1,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H1
chem comp bond.comp id: 9VR
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: sing

CE,HE2,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CE
chem comp bond.atom id 2: HE2
chem comp bond.comp id: 9VR
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

CE,HE3,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CE
chem comp bond.atom id 2: HE3
chem comp bond.comp id: 9VR
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

CB,HB2,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB2
chem comp bond.comp id: 9VR
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

CB,HB3,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HB3
chem comp bond.comp id: 9VR
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

CA,HA,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HA
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C26,H7,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: H7
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C9,H10,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H10
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,H11,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H11
chem comp bond.comp id: 9VR
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

C12,H12,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H12
chem comp bond.comp id: 9VR
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

NZ,HZ,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: NZ
chem comp bond.atom id 2: HZ
chem comp bond.comp id: 9VR
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

CD,HD2,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD2
chem comp bond.comp id: 9VR
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

CD,HD3,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HD3
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HG2,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG2
chem comp bond.comp id: 9VR
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

CG,HG3,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HG3
chem comp bond.comp id: 9VR
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

N,H,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H2,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H2
chem comp bond.comp id: 9VR
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: sing

OXT,HXT,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: OXT
chem comp bond.atom id 2: HXT
chem comp bond.comp id: 9VR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 46
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C27,H22,9VR
type: chem comp bond
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/9VR/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: H22
chem comp bond.comp id: 9VR
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

Create component,9VR,2018-08-16
type: pdbx chem comp audit
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 9VR
pdbx chem comp audit.date: 2018-08-16
pdbx chem comp audit.processing site: PDBJ

Initial release,9VR,2019-04-17
type: pdbx chem comp audit
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: 9VR
pdbx chem comp audit.date: 2019-04-17
pdbx chem comp audit.processing site: RCSB

9VR,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 9VR
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C16H19F3N4O4/c17-16(18,19)15(22-23-15)11-6-4-10(5-7-11)9-27-14(26)21-8-2-1-3-12(20)13(24)25/h4-7,12H,1-3,8-9,20H2,(H,21,26)(H,24,25)/t12-/m0/s1

9VR,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 9VR
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: MCWCMRBMGUKPHR-LBPRGKRZSA-N

9VR,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 9VR
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: N[C@@H](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O

9VR,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 9VR
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: N[CH](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)(F)F)C(O)=O

9VR,OpenEye OEToolkits,2.0.6,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 9VR
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.6
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: c1cc(ccc1COC(=O)NCCCC[C@@H](C(=O)O)N)C2(N=N2)C(F)(F)F

9VR,OpenEye OEToolkits,2.0.6,SMILES
type: pdbx chem comp descriptor
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 9VR
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.6
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)C2(N=N2)C(F)(F)F

9VR,OpenEye OEToolkits,2.0.6,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 9VR
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 2.0.6
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: (2~{S})-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid