BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPT

Number of entries in BioLiP:

Chemical formula:

C31 H20 Cl2 F3 N3 O5

InChI:

InChI=1S/C31H20Cl2F3N3O5/c1-37-28(40)17-5-2-4-16(12-17)15-44-25-13-18(30(42)43)8-10-20(25)27-21-14-19(32)9-11-24(21)39(38-27)29(41)26-22(31(34,35)36)6-3-7-23(26)33/h2-14H,15H2,1H3,(H,37,40)(H,42,43)

InChIKey:

VBRQXIPDXSTPRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1
OpenEye OEToolkits 2.0.7	CNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O

Name:

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