BioLiP

PDB

BioLiP

PDB CCD ID:

9QT

Number of entries in BioLiP:

Chemical formula:

C16 H9 Cl F N O2

InChI:

InChI=1S/C16H9ClFNO2/c17-10-5-9(6-11(18)7-10)15-8-13(16(20)21)12-3-1-2-4-14(12)19-15/h1-8H,(H,20,21)

InChIKey:

NIKQCFUMVUWEJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(cc(n2)c3cc(cc(c3)Cl)F)C(=O)O

Name:

2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-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).