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Summary Geometry Related PDB entries

XW6

Summary

Name:	N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-{4-oxo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide
Formula:	C25 H24 Cl2 N6 O2 S
Formal charge:	0
Formula weight:	543.468 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-{4-oxo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide
OpenEye OEToolkits	2.0.7	~{N}-[(3,4-dichlorophenyl)methyl]-~{N}-methyl-2-[4-oxidanylidene-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)CN(C)C(=O)CN1C=Nc2ccc(cc2C1=O)N1CCN(CC1)c1nccs1
InChI	InChI	1.06	InChI=1S/C25H24Cl2N6O2S/c1-30(14-17-2-4-20(26)21(27)12-17)23(34)15-33-16-29-22-5-3-18(13-19(22)24(33)35)31-7-9-32(10-8-31)25-28-6-11-36-25/h2-6,11-13,16H,7-10,14-15H2,1H3
InChIKey	InChI	1.06	RXRCJIGRRNJYRH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)c5sccn5
SMILES	CACTVS	3.385	CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)c5sccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(c(c1)Cl)Cl)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)c5nccs5
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1ccc(c(c1)Cl)Cl)C(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)c5nccs5

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