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Summary Geometry Related PDB entries

A1LVP

Summary

Name:	1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione
Formula:	C21 H22 N2 O5
Formal charge:	0
Formula weight:	382.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H22N2O5/c1-4-10-23-11-17(26)22(3)14-9-8-13(12(2)18(14)21(23)28)20(27)19-15(24)6-5-7-16(19)25/h4,8-9,24H,1,5-7,10-11H2,2-3H3
InChIKey	InChI	1.06	NIWCIBOQMVCWFM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)CN(CC=C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
SMILES	CACTVS	3.385	CN1C(=O)CN(CC=C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)CC=C)C(=O)C3=C(CCCC3=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(CC(=O)N2C)CC=C)C(=O)C3=C(CCCC3=O)O

250359

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