BioLiP

PDB

BioLiP

PDB CCD ID:

EGO

Number of entries in BioLiP:

Chemical formula:

C24 H18 Cl F N2 O3

InChI:

InChI=1S/C24H18ClFN2O3/c1-15-13-27-28(23(15)17-7-9-20(25)21(26)11-17)18-8-10-22(19(12-18)24(29)30)31-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,29,30)

InChIKey:

NWWKXTLGLBRUHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cnn(c2ccc(OCc3ccccc3)c(c2)C(O)=O)c1c4ccc(Cl)c(F)c4
OpenEye OEToolkits 2.0.7	Cc1cnn(c1c2ccc(c(c2)F)Cl)c3ccc(c(c3)C(=O)O)OCc4ccccc4

Name:

5-[5-(4-chloranyl-3-fluoranyl-phenyl)-4-methyl-pyrazol-1-yl]-2-phenylmethoxy-benzoic 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).