BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRA

Number of entries in BioLiP:

Chemical formula:

C30 H19 Cl2 F3 N2 O6 S

InChI:

InChI=1S/C30H19Cl2F3N2O6S/c1-44(41,42)19-9-5-16(6-10-19)15-43-25-13-17(29(39)40)7-11-20(25)27-21-14-18(31)8-12-24(21)37(36-27)28(38)26-22(30(33,34)35)3-2-4-23(26)32/h2-14H,15H2,1H3,(H,39,40)

InChIKey:

XFMUGFWLWHPCIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
CACTVS 3.385	C[S](=O)(=O)c1ccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)cc1

Name:

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