BioLiP

PDB

BioLiP

PDB CCD ID:

65Z

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl2 N2 O2

InChI:

InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27)

InChIKey:

CXDOFNPXCPTGNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc(cc1)c2c3cc(cc(c3nc(c2C(=O)O)N4CCCCC4)Cl)Cl
CACTVS 3.385	OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1c3ccccc3)N4CCCCC4
ACDLabs 12.01	N1(CCCCC1)c2nc4c(cc(cc4c(c2C(=O)O)c3ccccc3)Cl)Cl

Name:

6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid

ChEMBL:

CHEMBL3971182

ZINC:

ZINC000205463719

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).