BioLiP

PDB

BioLiP

PDB CCD ID:

A1IP5

Number of entries in BioLiP:

Chemical formula:

C30 H17 Cl2 F3 N2 O6

InChI:

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

InChIKey:

XHSUIRBEBQRQNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C(=O)O)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
CACTVS 3.385	OC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1

Name:

3-[(3-carboxyphenyl)methoxy]-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).