BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ5

Number of entries in BioLiP:

Chemical formula:

C29 H23 Cl2 F3 N2 O4

InChI:

InChI=1S/C29H23Cl2F3N2O4/c30-18-10-12-23-20(14-18)26(35-36(23)27(37)25-21(29(32,33)34)7-4-8-22(25)31)19-11-9-17(28(38)39)13-24(19)40-15-16-5-2-1-3-6-16/h4,7-14,16H,1-3,5-6,15H2,(H,38,39)

InChIKey:

DTQSWAPVCBUZRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCC2CCCCC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCCC5)C(=O)O)Cl)C(F)(F)F

Name:

4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(cyclohexylmethoxy)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).