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Summary Geometry Related PDB entries

BMV

Summary

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
Formula:	C25 H23 N5 O2 S2
Formal charge:	0
Formula weight:	489.612 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N3C(Cc1ccccc1)CN(c2ccc(C#N)cc2C3)Cc4ncnc4)c5sccc5
SMILES_CANONICAL	CACTVS	3.341	O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
SMILES	CACTVS	3.341	O=[S](=O)(N1Cc2cc(ccc2N(C[CH]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H]2CN(c3ccc(cc3C[N@]2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5
InChI	InChI	1.03	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
InChIKey	InChI	1.03	OLCWFLWEHWLBTO-HSZRJFAPSA-N

223166

PDB entries from 2024-07-31

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