BioLiP

PDB

BioLiP

PDB CCD ID:

KAE

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl2 N4 O3

InChI:

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:

LBLGMVCPRZTJIF-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(cc1Cl)N2CCN([CH](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(CC3CN4CCOCC4)c5ccc(c(c5)Cl)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3CCN(C[C@@H]3CN4CCOCC4)c5ccc(c(c5)Cl)Cl
CACTVS 3.385	Clc1ccc(cc1Cl)N2CCN([C@@H](CN3CCOCC3)C2)C(=O)C4=CC(=O)Nc5ccccc45

Name:

4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).