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Summary

Name:	2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
Formula:	C25 H25 Cl N6 O3
Formal charge:	0
Formula weight:	492.957 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-[(3-chloro-4-cyanophenyl)methyl]-N-methylacetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3-chloranyl-4-cyano-phenyl)methyl]-2-[6-(4-ethanoylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C=Nc2cc1
InChI	InChI	1.06	InChI=1S/C25H25ClN6O3/c1-17(33)30-7-9-31(10-8-30)20-5-6-23-21(12-20)25(35)32(16-28-23)15-24(34)29(2)14-18-3-4-19(13-27)22(26)11-18/h3-6,11-12,16H,7-10,14-15H2,1-2H3
InChIKey	InChI	1.06	GLALTMTYDCCMKH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(C)=O
SMILES	CACTVS	3.385	CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4ccc(c(c4)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N(C)Cc4ccc(c(c4)Cl)C#N

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