4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
type: datablock
datablock name: KVR
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

KVR
type: chem comp
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
chem comp.id: KVR
chem comp.formula: C18 H19 N O3 S
chem comp.formula weight: 329.413
chem comp.name: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic 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: 2022-02-16
chem comp.pdbx model coordinates db code: 7TZC
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2022-05-13
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: KVR
chem comp.type: non-polymer

C01,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C01
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 187.898
chem comp atom.model cartn y: 59.420
chem comp atom.model cartn z: 246.782
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C01
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.528
chem comp atom.pdbx model cartn y ideal: 3.228
chem comp atom.pdbx model cartn z ideal: 0.591
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C03,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C03
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 189.285
chem comp atom.model cartn y: 57.534
chem comp atom.model cartn z: 246.905
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C03
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.051
chem comp atom.pdbx model cartn y ideal: 1.481
chem comp atom.pdbx model cartn z ideal: -0.058
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C04,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C04
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 189.724
chem comp atom.model cartn y: 56.364
chem comp atom.model cartn z: 247.504
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C04
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.113
chem comp atom.pdbx model cartn y ideal: 0.923
chem comp atom.pdbx model cartn z ideal: -0.914
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C05,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C05
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 190.870
chem comp atom.model cartn y: 55.719
chem comp atom.model cartn z: 247.022
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C05
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.593
chem comp atom.pdbx model cartn y ideal: -0.331
chem comp atom.pdbx model cartn z ideal: -0.639
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C06,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C06
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 191.551
chem comp atom.model cartn y: 56.253
chem comp atom.model cartn z: 245.946
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C06
chem comp atom.pdbx component comp id: KVR
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: -1.011
chem comp atom.pdbx model cartn z ideal: 0.480
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C07,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C07
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 191.112
chem comp atom.model cartn y: 57.429
chem comp atom.model cartn z: 245.342
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C07
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.951
chem comp atom.pdbx model cartn y ideal: -0.460
chem comp atom.pdbx model cartn z ideal: 1.345
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C08,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C08
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 189.976
chem comp atom.model cartn y: 58.067
chem comp atom.model cartn z: 245.824
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C08
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.473
chem comp atom.pdbx model cartn y ideal: 0.791
chem comp atom.pdbx model cartn z ideal: 1.069
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C10,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 193.818
chem comp atom.model cartn y: 54.364
chem comp atom.model cartn z: 246.531
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.610
chem comp atom.pdbx model cartn y ideal: -2.236
chem comp atom.pdbx model cartn z ideal: 1.120
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C11,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 193.706
chem comp atom.model cartn y: 54.952
chem comp atom.model cartn z: 247.935
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.118
chem comp atom.pdbx model cartn y ideal: -2.022
chem comp atom.pdbx model cartn z ideal: -0.191
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C13,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C13
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 191.351
chem comp atom.model cartn y: 54.410
chem comp atom.model cartn z: 247.696
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C13
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.559
chem comp atom.pdbx model cartn y ideal: -0.920
chem comp atom.pdbx model cartn z ideal: -1.575
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C14,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C14
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 192.720
chem comp atom.model cartn y: 53.386
chem comp atom.model cartn z: 249.394
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: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.800
chem comp atom.pdbx model cartn y ideal: -0.502
chem comp atom.pdbx model cartn z ideal: -1.928
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C15,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C15
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 191.553
chem comp atom.model cartn y: 52.400
chem comp atom.model cartn z: 249.351
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C15
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.068
chem comp atom.pdbx model cartn y ideal: -0.112
chem comp atom.pdbx model cartn z ideal: -1.214
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C16,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C16
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 190.535
chem comp atom.model cartn y: 52.500
chem comp atom.model cartn z: 250.285
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C16
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.291
chem comp atom.pdbx model cartn y ideal: 1.213
chem comp atom.pdbx model cartn z ideal: -0.880
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C17,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C17
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 189.477
chem comp atom.model cartn y: 51.607
chem comp atom.model cartn z: 250.257
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C17
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.450
chem comp atom.pdbx model cartn y ideal: 1.577
chem comp atom.pdbx model cartn z ideal: -0.227
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C18,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C18
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 189.441
chem comp atom.model cartn y: 50.609
chem comp atom.model cartn z: 249.298
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C18
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.400
chem comp atom.pdbx model cartn y ideal: 0.606
chem comp atom.pdbx model cartn z ideal: 0.098
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C19,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C19
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C16
chem comp atom.charge: 0
chem comp atom.model cartn x: 190.460
chem comp atom.model cartn y: 50.503
chem comp atom.model cartn z: 248.367
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C19
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.168
chem comp atom.pdbx model cartn y ideal: -0.729
chem comp atom.pdbx model cartn z ideal: -0.241
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C20,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C20
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C17
chem comp atom.charge: 0
chem comp atom.model cartn x: 191.519
chem comp atom.model cartn y: 51.395
chem comp atom.model cartn z: 248.396
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C20
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.007
chem comp atom.pdbx model cartn y ideal: -1.078
chem comp atom.pdbx model cartn z ideal: -0.899
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C21,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C21
chem comp atom.comp id: KVR
chem comp atom.alt atom id: C18
chem comp atom.charge: 0
chem comp atom.model cartn x: 188.277
chem comp atom.model cartn y: 49.622
chem comp atom.model cartn z: 249.265
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C21
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.643
chem comp atom.pdbx model cartn y ideal: 0.989
chem comp atom.pdbx model cartn z ideal: 0.798
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N12,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: N12
chem comp atom.comp id: KVR
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 192.471
chem comp atom.model cartn y: 54.586
chem comp atom.model cartn z: 248.606
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N12
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.237
chem comp atom.pdbx model cartn y ideal: -0.831
chem comp atom.pdbx model cartn z ideal: -0.940
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

O02,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O02
chem comp atom.comp id: KVR
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 188.141
chem comp atom.model cartn y: 58.183
chem comp atom.model cartn z: 247.386
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O02
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.566
chem comp atom.pdbx model cartn y ideal: 2.710
chem comp atom.pdbx model cartn z ideal: -0.329
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O22,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O22
chem comp atom.comp id: KVR
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 188.227
chem comp atom.model cartn y: 48.746
chem comp atom.model cartn z: 248.364
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O22
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.841
chem comp atom.pdbx model cartn y ideal: 2.151
chem comp atom.pdbx model cartn z ideal: 1.092
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O23,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O23
chem comp atom.comp id: KVR
chem comp atom.alt atom id: O3
chem comp atom.charge: 0
chem comp atom.model cartn x: 187.369
chem comp atom.model cartn y: 49.685
chem comp atom.model cartn z: 250.134
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O23
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.557
chem comp atom.pdbx model cartn y ideal: 0.049
chem comp atom.pdbx model cartn z ideal: 1.110
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

S09,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: S09
chem comp atom.comp id: KVR
chem comp atom.alt atom id: S1
chem comp atom.charge: 0
chem comp atom.model cartn x: 193.046
chem comp atom.model cartn y: 55.438
chem comp atom.model cartn z: 245.291
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: S09
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.359
chem comp atom.pdbx model cartn y ideal: -2.629
chem comp atom.pdbx model cartn z ideal: 0.789
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: S

H1,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 186.988
chem comp atom.model cartn y: 59.865
chem comp atom.model cartn z: 247.210
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: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.856
chem comp atom.pdbx model cartn y ideal: 4.213
chem comp atom.pdbx model cartn z ideal: 0.258
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 188.753
chem comp atom.model cartn y: 60.089
chem comp atom.model cartn z: 246.961
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: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.077
chem comp atom.pdbx model cartn y ideal: 3.311
chem comp atom.pdbx model cartn z ideal: 1.580
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 187.763
chem comp atom.model cartn y: 59.279
chem comp atom.model cartn z: 245.699
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.385
chem comp atom.pdbx model cartn y ideal: 2.556
chem comp atom.pdbx model cartn z ideal: 0.638
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 189.183
chem comp atom.model cartn y: 55.950
chem comp atom.model cartn z: 248.342
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.789
chem comp atom.pdbx model cartn y ideal: 1.464
chem comp atom.pdbx model cartn z ideal: -1.791
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 191.652
chem comp atom.model cartn y: 57.843
chem comp atom.model cartn z: 244.503
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.272
chem comp atom.pdbx model cartn y ideal: -1.005
chem comp atom.pdbx model cartn z ideal: 2.221
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 189.630
chem comp atom.model cartn y: 58.978
chem comp atom.model cartn z: 245.358
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.201
chem comp atom.pdbx model cartn y ideal: 1.233
chem comp atom.pdbx model cartn z ideal: 1.733
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 193.319
chem comp atom.model cartn y: 53.384
chem comp atom.model cartn z: 246.514
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: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.550
chem comp atom.pdbx model cartn y ideal: -1.328
chem comp atom.pdbx model cartn z ideal: 1.721
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 194.882
chem comp atom.model cartn y: 54.238
chem comp atom.model cartn z: 246.281
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.149
chem comp atom.pdbx model cartn y ideal: -3.061
chem comp atom.pdbx model cartn z ideal: 1.662
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H9
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: 194.553
chem comp atom.model cartn y: 54.589
chem comp atom.model cartn z: 248.536
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H9
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.067
chem comp atom.pdbx model cartn y ideal: -2.888
chem comp atom.pdbx model cartn z ideal: -0.825
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 193.753
chem comp atom.model cartn y: 56.048
chem comp atom.model cartn z: 247.861
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: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.187
chem comp atom.pdbx model cartn y ideal: -1.983
chem comp atom.pdbx model cartn z ideal: 0.019
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 190.510
chem comp atom.model cartn y: 53.984
chem comp atom.model cartn z: 248.262
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: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.554
chem comp atom.pdbx model cartn y ideal: -0.362
chem comp atom.pdbx model cartn z ideal: -2.511
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 191.655
chem comp atom.model cartn y: 53.707
chem comp atom.model cartn z: 246.907
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: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.799
chem comp atom.pdbx model cartn y ideal: -1.965
chem comp atom.pdbx model cartn z ideal: -1.773
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H13,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H13
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 193.618
chem comp atom.model cartn y: 52.886
chem comp atom.model cartn z: 249.000
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H13
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.991
chem comp atom.pdbx model cartn y ideal: -1.371
chem comp atom.pdbx model cartn z ideal: -2.558
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H14,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H14
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 192.893
chem comp atom.model cartn y: 53.681
chem comp atom.model cartn z: 250.439
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H14
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.462
chem comp atom.pdbx model cartn y ideal: 0.329
chem comp atom.pdbx model cartn z ideal: -2.547
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H15
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: 190.566
chem comp atom.model cartn y: 53.275
chem comp atom.model cartn z: 251.036
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.556
chem comp atom.pdbx model cartn y ideal: 1.963
chem comp atom.pdbx model cartn z ideal: -1.132
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H16,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H16
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H16
chem comp atom.charge: 0
chem comp atom.model cartn x: 188.681
chem comp atom.model cartn y: 51.689
chem comp atom.model cartn z: 250.982
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H16
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.623
chem comp atom.pdbx model cartn y ideal: 2.611
chem comp atom.pdbx model cartn z ideal: 0.033
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H17,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H17
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H17
chem comp atom.charge: 0
chem comp atom.model cartn x: 190.429
chem comp atom.model cartn y: 49.725
chem comp atom.model cartn z: 247.618
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H17
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.900
chem comp atom.pdbx model cartn y ideal: -1.484
chem comp atom.pdbx model cartn z ideal: 0.004
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H18,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H18
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H18
chem comp atom.charge: 0
chem comp atom.model cartn x: 192.318
chem comp atom.model cartn y: 51.308
chem comp atom.model cartn z: 247.675
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H18
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.827
chem comp atom.pdbx model cartn y ideal: -2.110
chem comp atom.pdbx model cartn z ideal: -1.163
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H20,KVR
type: chem comp atom
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H20
chem comp atom.comp id: KVR
chem comp atom.alt atom id: H20
chem comp atom.charge: 0
chem comp atom.model cartn x: 186.725
chem comp atom.model cartn y: 49.006
chem comp atom.model cartn z: 249.970
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H20
chem comp atom.pdbx component comp id: KVR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.354
chem comp atom.pdbx model cartn y ideal: 0.348
chem comp atom.pdbx model cartn z ideal: 1.568
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

S09,C06,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: S09
chem comp bond.atom id 2: C06
chem comp bond.comp id: KVR
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: sing

S09,C10,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: S09
chem comp bond.atom id 2: C10
chem comp bond.comp id: KVR
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

C07,C08,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: C08
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C07,C06,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: C06
chem comp bond.comp id: KVR
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: sing

C08,C03,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: C03
chem comp bond.comp id: KVR
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

C06,C05,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: C05
chem comp bond.comp id: KVR
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: doub

C10,C11,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C11
chem comp bond.comp id: KVR
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

C01,O02,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: O02
chem comp bond.comp id: KVR
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

C03,O02,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C03
chem comp bond.atom id 2: O02
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C03,C04,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C03
chem comp bond.atom id 2: C04
chem comp bond.comp id: KVR
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

C05,C04,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C05
chem comp bond.atom id 2: C04
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C05,C13,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C05
chem comp bond.atom id 2: C13
chem comp bond.comp id: KVR
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

C13,N12,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: N12
chem comp bond.comp id: KVR
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,N12,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: N12
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O22,C21,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: O22
chem comp bond.atom id 2: C21
chem comp bond.comp id: KVR
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: doub

C19,C20,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C20
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C19,C18,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C18
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C20,C15,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: C15
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N12,C14,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: N12
chem comp bond.atom id 2: C14
chem comp bond.comp id: KVR
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

C21,C18,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: C18
chem comp bond.comp id: KVR
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,O23,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: O23
chem comp bond.comp id: KVR
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: sing

C18,C17,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C17
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C15,C14,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C14
chem comp bond.comp id: KVR
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,C16,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C16
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C17,C16,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C16
chem comp bond.comp id: KVR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C01,H1,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: H1
chem comp bond.comp id: KVR
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

C01,H2,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: H2
chem comp bond.comp id: KVR
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

C01,H3,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: H3
chem comp bond.comp id: KVR
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

C04,H4,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C04
chem comp bond.atom id 2: H4
chem comp bond.comp id: KVR
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

C07,H5,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: H5
chem comp bond.comp id: KVR
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

C08,H6,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: H6
chem comp bond.comp id: KVR
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

C10,H7,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H7
chem comp bond.comp id: KVR
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

C10,H8,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H8
chem comp bond.comp id: KVR
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

C11,H9,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H9
chem comp bond.comp id: KVR
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

C11,H10,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H10
chem comp bond.comp id: KVR
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

C13,H11,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H11
chem comp bond.comp id: KVR
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

C13,H12,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H12
chem comp bond.comp id: KVR
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

C14,H13,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H13
chem comp bond.comp id: KVR
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

C14,H14,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H14
chem comp bond.comp id: KVR
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

C16,H15,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H15
chem comp bond.comp id: KVR
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

C17,H16,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: H16
chem comp bond.comp id: KVR
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

C19,H17,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H17
chem comp bond.comp id: KVR
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

C20,H18,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: H18
chem comp bond.comp id: KVR
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

O23,H20,KVR
type: chem comp bond
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/KVR/chem_comp_atom/,
chem comp bond.atom id 1: O23
chem comp bond.atom id 2: H20
chem comp bond.comp id: KVR
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

Create component,KVR,2022-02-16
type: pdbx chem comp audit
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: KVR
pdbx chem comp audit.date: 2022-02-16
pdbx chem comp audit.processing site: RCSB

Initial release,KVR,2022-05-18
type: pdbx chem comp audit
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: KVR
pdbx chem comp audit.date: 2022-05-18
pdbx chem comp audit.processing site: RCSB

KVR,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: KVR
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 12.01
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC

KVR,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: KVR
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/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)

KVR,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: KVR
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: JIGDAUOKKYKRKO-UHFFFAOYSA-N

KVR,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: KVR
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: COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1

KVR,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: KVR
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: COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1

KVR,OpenEye OEToolkits,2.0.7,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: KVR
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: COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O

KVR,OpenEye OEToolkits,2.0.7,SMILES
type: pdbx chem comp descriptor
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: KVR
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: COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O

KVR,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: KVR
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 12.01
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid

KVR,OpenEye OEToolkits,2.0.7,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: KVR
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: 4-[(7-methoxy-3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)methyl]benzoic acid