Chemical Components in the PDB

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BMV : Summary

Code

BMV

One-letter code

X

Molecule name

3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONITRILE

Synonyms

BMS-214662

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-benzyl-1-(1H-imidazol-4-ylmethyl)-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
OpenEye OEToolkits 1.5.0 (3R,4R)-1-(1H-imidazol-4-ylmethyl)-3-(phenylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

Formula

C25 H23 N5 O2 S2

Formal charge

0

Molecular weight

489.612 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N3C(Cc1ccccc1)CN(c2ccc(C#N)cc2C3)Cc4ncnc4)c5sccc5
SMILES CACTVS 3.341 O=[S](=O)(N1Cc2cc(ccc2N(C[CH]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5
Canonical SMILES CACTVS 3.341 O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H]2CN(c3ccc(cc3C[N@]2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5

IUPAC InChI

InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1

IUPAC InChI key

OLCWFLWEHWLBTO-HSZRJFAPSA-N
BMV

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned