BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ4

Number of entries in BioLiP:

Chemical formula:

C31 H21 Cl2 F3 N2 O6

InChI:

InChI=1S/C31H21Cl2F3N2O6/c1-42-19-10-16(11-20(14-19)43-2)15-44-26-12-17(30(40)41)6-8-21(26)28-22-13-18(32)7-9-25(22)38(37-28)29(39)27-23(31(34,35)36)4-3-5-24(27)33/h3-14H,15H2,1-2H3,(H,40,41)

InChIKey:

ZUHUFQZHXZCZKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1)OC)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
CACTVS 3.385	COc1cc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc(OC)c1

Name:

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