BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQH

Number of entries in BioLiP:

Chemical formula:

C22 H11 Cl2 F3 N2 O3

InChI:

InChI=1S/C22H11Cl2F3N2O3/c23-13-8-9-17-14(10-13)19(11-4-6-12(7-5-11)21(31)32)28-29(17)20(30)18-15(22(25,26)27)2-1-3-16(18)24/h1-10H,(H,31,32)

InChIKey:

OXJOKAGFOQIGMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4)C(=O)O)Cl)C(F)(F)F

Name:

4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]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).