BioLiP

PDB

BioLiP

PDB CCD ID:

A1IQ6

Number of entries in BioLiP:

Chemical formula:

C29 H15 Cl4 F3 N2 O4

InChI:

InChI=1S/C29H15Cl4F3N2O4/c30-16-6-9-23-18(12-16)26(37-38(23)27(39)25-19(29(34,35)36)2-1-3-21(25)32)17-7-5-15(28(40)41)11-24(17)42-13-14-4-8-20(31)22(33)10-14/h1-12H,13H2,(H,40,41)

InChIKey:

UAPDXFTWMZWVRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccc(Cl)c(Cl)c2)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(cc4OCc5ccc(c(c5)Cl)Cl)C(=O)O)Cl)C(F)(F)F

Name:

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