BioLiP

PDB

BioLiP

PDB CCD ID:

A1JOT

Number of entries in BioLiP:

Chemical formula:

C19 H15 F3 N2 O2

InChI:

InChI=1S/C19H15F3N2O2/c20-19(21,22)14-7-4-8-16(11-14)24-17(13-5-2-1-3-6-13)12-15(23-24)9-10-18(25)26/h1-8,11-12H,9-10H2,(H,25,26)

InChIKey:

HDOULFPBAFNSDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCc1cc(n(n1)c2cccc(c2)C(F)(F)F)c3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(nn2c3cccc(c3)C(F)(F)F)CCC(=O)O

Name:

3-[5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic 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).