BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQA

Number of entries in BioLiP:

Chemical formula:

C30 H17 Cl F3 N3 O4

InChI:

InChI=1S/C30H17ClF3N3O4/c31-23-8-4-7-22(30(32,33)34)26(23)28(38)37-24-12-9-18(15-35)13-21(24)27(36-37)20-11-10-19(29(39)40)14-25(20)41-16-17-5-2-1-3-6-17/h1-14H,16H2,(H,39,40)

InChIKey:

SPDOCHVXMWIAEJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(cc35)C#N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C#N)C(=O)O

Name:

4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-5-cyano-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).