BioLiP

PDB

BioLiP

PDB CCD ID:

WHR

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl2 N O2

InChI:

InChI=1S/C18H13Cl2NO2/c1-10-17(18(22)23)14(8-11-4-2-3-5-15(11)20)13-9-12(19)6-7-16(13)21-10/h2-7,9H,8H2,1H3,(H,22,23)

InChIKey:

YPDFGCUONULOEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c2cc(ccc2n1)Cl)Cc3ccccc3Cl)C(=O)O
CACTVS 3.385	Cc1nc2ccc(Cl)cc2c(Cc3ccccc3Cl)c1C(O)=O
ACDLabs 12.01	Clc1ccccc1Cc1c2cc(Cl)ccc2nc(C)c1C(=O)O

Name:

6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid

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).