BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPS

Number of entries in BioLiP:

Chemical formula:

C31 H21 Cl2 F3 N2 O6

InChI:

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

InChIKey:

ZUYOKBQICCCCIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1OC)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
CACTVS 3.385	COc1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1OC

Name:

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