BioLiP

PDB

BioLiP

PDB CCD ID:

F54

Number of entries in BioLiP:

Chemical formula:

C23 H16 Cl F N2 O2

InChI:

InChI=1S/C23H16ClFN2O2/c1-12-3-9-17(22(24)26-12)14-4-6-15(7-5-14)21-13(2)20(23(28)29)18-11-16(25)8-10-19(18)27-21/h3-11H,1-2H3,(H,28,29)

InChIKey:

NPMKPVGSRBWMIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(c(Cl)n1)c2ccc(cc2)c3nc4ccc(F)cc4c(C(O)=O)c3C
OpenEye OEToolkits 2.0.6	Cc1ccc(c(n1)Cl)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)O)C
ACDLabs 12.01	c2(c1ccc(C)nc1Cl)ccc(cc2)c4nc3ccc(F)cc3c(c4C)C(=O)O

Name:

2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid

ChEMBL:

CHEMBL4228971

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).