BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRG

Number of entries in BioLiP:

Chemical formula:

C30 H17 Cl2 F3 N2 O6

InChI:

InChI=1S/C30H17Cl2F3N2O6/c31-17-8-10-22-19(12-17)26(36-37(22)28(38)25-20(30(33,34)35)4-2-5-21(25)32)18-9-7-15(29(39)40)11-24(18)41-13-16-3-1-6-23-27(16)43-14-42-23/h1-12H,13-14H2,(H,39,40)

InChIKey:

TYVMOSTVNXQUSK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)OCO2)COc3cc(ccc3c4c5cc(ccc5n(n4)C(=O)c6c(cccc6Cl)C(F)(F)F)Cl)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(c(OCc2cccc3OCOc23)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46

Name:

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