BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQD

Number of entries in BioLiP:

Chemical formula:

C28 H18 Cl F3 N2 O5 S

InChI:

InChI=1S/C28H18ClF3N2O5S/c29-19-11-13-23-21(15-19)26(33-34(23)40(37,38)25-9-5-4-8-22(25)28(30,31)32)20-12-10-18(27(35)36)14-24(20)39-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,35,36)

InChIKey:

ITHDMNAVELQSKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)S(=O)(=O)c5ccccc5C(F)(F)F)Cl)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(c4ccc(Cl)cc34)[S](=O)(=O)c5ccccc5C(F)(F)F

Name:

4-[5-chloranyl-1-[2-(trifluoromethyl)phenyl]sulfonyl-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).