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Summary Geometry Related PDB entries

KAE

Summary

Name:	4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one
Formula:	C25 H26 Cl2 N4 O3
Formal charge:	0
Formula weight:	501.405 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H26Cl2N4O3/c26-21-6-5-17(13-22(21)27)30-7-8-31(18(16-30)15-29-9-11-34-12-10-29)25(33)20-14-24(32)28-23-4-2-1-3-19(20)23/h1-6,13-14,18H,7-12,15-16H2,(H,28,32)/t18-/m0/s1
InChIKey	InChI	1.06	LBLGMVCPRZTJIF-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(cc1Cl)N2CCN([C@@H](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
SMILES	CACTVS	3.385	Clc1ccc(cc1Cl)N2CCN([CH](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@@H]3CN4CCOCC4)c5ccc(c(c5)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3CN4CCOCC4)c5ccc(c(c5)Cl)Cl

222415

数据于2024-07-10公开中

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