BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6S

Number of entries in BioLiP:

Chemical formula:

C28 H21 Cl2 F3 N2 O4

InChI:

InChI=1S/C28H21Cl2F3N2O4/c29-17-9-11-22-19(13-17)25(34-35(22)26(36)24-20(28(31,32)33)6-3-7-21(24)30)18-10-8-16(27(37)38)12-23(18)39-14-15-4-1-2-5-15/h3,6-13,15H,1-2,4-5,14H2,(H,37,38)

InChIKey:

LFVBUTLTUQINGT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCC2CCCC2)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(cc4OCC5CCCC5)C(=O)O)Cl)C(F)(F)F

Name:

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