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Summary Geometry Related PDB entries

3PZ

Summary

Name:	(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
Formula:	C29 H29 N5 O3 S
Formal charge:	0
Formula weight:	527.637 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
OpenEye OEToolkits	1.7.0	(3R,4R)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)cc2)C3)Cc4cncn4C)Cc5ccccc5
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N
SMILES	CACTVS	3.370	COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)Cc5cncn5C)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5
SMILES	OpenEye OEToolkits	1.7.0	Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5
InChI	InChI	1.03	InChI=1S/C29H29N5O3S/c1-32-21-31-17-26(32)20-33-19-25(15-22-6-4-3-5-7-22)34(18-24-14-23(16-30)8-13-29(24)33)38(35,36)28-11-9-27(37-2)10-12-28/h3-14,17,21,25H,15,18-20H2,1-2H3/t25-/m1/s1
InChIKey	InChI	1.03	BJWZXDNEKWSGQH-RUZDIDTESA-N

222415

PDB entries from 2024-07-10

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