BioLiP

PDB

BioLiP

PDB CCD ID:

VCC

Number of entries in BioLiP:

Chemical formula:

C11 H8 F3 N3 O2

InChI:

InChI=1S/C11H8F3N3O2/c12-11(13,14)9-6(10(18)19)5-16-17(9)8-4-2-1-3-7(8)15/h1-5H,15H2,(H,18,19)

InChIKey:

NWURCYDONMHVOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)N)n2c(c(cn2)C(=O)O)C(F)(F)F
CACTVS 3.385	Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F

Name:

1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic 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).