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Summary Geometry Related PDB entries

YQH

Summary

Name:	(2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
Formula:	C16 H13 N3 O4
Formal charge:	0
Formula weight:	311.292 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
OpenEye OEToolkits	2.0.7	(~{Z})-2-cyano-~{N}-(4-ethanoylphenyl)-3-(5-methyl-1,2-oxazol-4-yl)-3-oxidanyl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)C(C)=O
InChI	InChI	1.06	InChI=1S/C16H13N3O4/c1-9(20)11-3-5-12(6-4-11)19-16(22)13(7-17)15(21)14-8-18-23-10(14)2/h3-6,8,21H,1-2H3,(H,19,22)/b15-13-
InChIKey	InChI	1.06	QDFLPOTVNLFIHJ-SQFISAMPSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1ccc(NC(=O)/C(C#N)=C(O)/c2cnoc2C)cc1
SMILES	CACTVS	3.385	CC(=O)c1ccc(NC(=O)C(C#N)=C(O)c2cnoc2C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(cc2)C(=O)C)/O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)C(=O)C)O

224931

数据于2024-09-11公开中

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