BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPW

Number of entries in BioLiP:

Chemical formula:

C30 H20 Cl F3 N2 O4

InChI:

InChI=1S/C30H20ClF3N2O4/c1-17-10-13-24-21(14-17)27(35-36(24)28(37)26-22(30(32,33)34)8-5-9-23(26)31)20-12-11-19(29(38)39)15-25(20)40-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,38,39)

InChIKey:

AVEDTSBKJVFTOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2n(nc(c3ccc(cc3OCc4ccccc4)C(O)=O)c2c1)C(=O)c5c(Cl)cccc5C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4OCc5ccccc5)C(=O)O

Name:

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