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Summary Geometry Related PDB entries

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Summary

Name:	2-{6-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-3(4H)-yl}-N-[(3,4-dichlorophenyl)methyl]acetamide
Formula:	C27 H29 Cl2 N5 O3
Formal charge:	0
Formula weight:	542.457 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C1CCCC1)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C=Nc2cc1
InChI	InChI	1.06	InChI=1S/C27H29Cl2N5O3/c28-22-7-5-18(13-23(22)29)15-30-25(35)16-34-17-31-24-8-6-20(14-21(24)27(34)37)32-9-11-33(12-10-32)26(36)19-3-1-2-4-19/h5-8,13-14,17,19H,1-4,9-12,15-16H2,(H,30,35)
InChIKey	InChI	1.06	GQWGTQUITMTEIN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5CCCC5)cc1Cl
SMILES	CACTVS	3.385	Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5CCCC5)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5CCCC5)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)C5CCCC5)Cl)Cl

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건을2026-02-04부터공개중

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