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Summary Geometry Related PDB entries

A1LWU

Summary

Name:	4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile
Formula:	C26 H23 N3 O5
Formal charge:	0
Formula weight:	457.478 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[[1,6-dimethyl-2,5-bis(oxidanylidene)-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepin-4-yl]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H23N3O5/c1-15-18(25(33)24-20(30)4-3-5-21(24)31)10-11-19-23(15)26(34)29(14-22(32)28(19)2)13-17-8-6-16(12-27)7-9-17/h6-11,30H,3-5,13-14H2,1-2H3
InChIKey	InChI	1.06	UFOLPYYCKLLBGZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
SMILES	CACTVS	3.385	CN1C(=O)CN(Cc2ccc(cc2)C#N)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C#N)C(=O)C4=C(CCCC4=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C#N)C(=O)C4=C(CCCC4=O)O

251801

PDB entries from 2026-04-08

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