BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPU

Number of entries in BioLiP:

Chemical formula:

C30 H17 Cl2 F3 N2 O6

InChI:

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

InChIKey:

IMYWYUCUSTYKTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(OCc2ccc3[oH]coc3c2)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc6c(c5)OC=[OH]6)C(=O)O)Cl)C(F)(F)F

Name:

3-(1,3-benzodioxol-5-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).