BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6T

Number of entries in BioLiP:

Chemical formula:

C29 H16 Cl2 F4 N2 O4

InChI:

InChI=1S/C29H16Cl2F4N2O4/c30-16-9-12-22-19(13-16)25(36-37(22)27(38)23-20(29(33,34)35)7-4-8-21(23)31)18-11-10-17(28(39)40)24(32)26(18)41-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,39,40)

InChIKey:

HVUVQLNDRAOGAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COc2c(ccc(c2F)C(=O)O)c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1F)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35

Name:

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