BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPY

Number of entries in BioLiP:

Chemical formula:

C29 H17 Cl2 F3 N2 O4

InChI:

InChI=1S/C29H17Cl2F3N2O4/c30-18-10-12-24-21(14-18)26(35-36(24)27(37)25-22(29(32,33)34)7-4-8-23(25)31)20-11-9-16(28(38)39)13-17(20)15-40-19-5-2-1-3-6-19/h1-14H,15H2,(H,38,39)

InChIKey:

FCSSHVZAPAYBNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(COc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OCc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

Name:

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