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Summary Geometry Related PDB entries

A1ETZ

Summary

Name:	(~{E})-3-[2-(4-hydroxyphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-~{N}-propan-2-yl-prop-2-enamide
Formula:	C20 H19 N3 O3
Formal charge:	0
Formula weight:	349.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(~{E})-3-[2-(4-hydroxyphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-~{N}-propan-2-yl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19N3O3/c1-12(2)21-17(25)11-8-13-4-3-5-16-18(13)22-19(23-20(16)26)14-6-9-15(24)10-7-14/h3-12,24H,1-2H3,(H,21,25)(H,22,23,26)/b11-8+
InChIKey	InChI	1.06	CXQGNEKRVQHULD-DHZHZOJOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)NC(=O)/C=C/c1cccc2C(=O)NC(=Nc12)c3ccc(O)cc3
SMILES	CACTVS	3.385	CC(C)NC(=O)C=Cc1cccc2C(=O)NC(=Nc12)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)/C=C/c1cccc2c1N=C(NC2=O)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)NC(=O)C=Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)O

253795

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