BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPR

Number of entries in BioLiP:

Chemical formula:

C30 H17 Cl F6 N2 O4

InChI:

InChI=1S/C30H17ClF6N2O4/c31-22-8-4-7-21(30(35,36)37)25(22)27(40)39-23-14-18(29(32,33)34)10-12-19(23)26(38-39)20-11-9-17(28(41)42)13-24(20)43-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,41,42)

InChIKey:

CGJLEBFMPUVSCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(ccc35)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2cc(ccc2c3c4ccc(cc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C(F)(F)F)C(=O)O

Name:

4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-6-(trifluoromethyl)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).