BioLiP

PDB

BioLiP

PDB CCD ID:

A1IP4

Number of entries in BioLiP:

Chemical formula:

C29 H18 Cl2 F3 N3 O3

InChI:

InChI=1S/C29H18Cl2F3N3O3/c30-18-10-12-24-21(14-18)26(36-37(24)27(38)25-22(29(32,33)34)7-4-8-23(25)31)20-11-9-16(28(39)40)13-17(20)15-35-19-5-2-1-3-6-19/h1-14,35H,15H2,(H,39,40)

InChIKey:

OSFUNYOHKCIHLP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(c(CNc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NCc2cc(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-(phenylazanylmethyl)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).