BioLiP

PDB

BioLiP

PDB CCD ID:

A1IP9

Number of entries in BioLiP:

Chemical formula:

C29 H17 Cl2 F3 N2 O4

InChI:

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

InChIKey:

UWDSLRWKGRPNFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5c(Cl)cccc35
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2cc(ccc2c3c4cccc(c4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

Name:

4-[7-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-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).