BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKC

Number of entries in BioLiP:

Chemical formula:

C12 H10 F3 N3 O

InChI:

InChI=1S/C12H10F3N3O/c1-18-7-8(6-16-18)17-11(19)9-4-2-3-5-10(9)12(13,14)15/h2-7H,1H3,(H,17,19)

InChIKey:

HJOQMJVPFXCEBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cn(C)nc1)c1ccccc1C(F)(F)F
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)NC(=O)c2ccccc2C(F)(F)F
CACTVS 3.385	Cn1cc(NC(=O)c2ccccc2C(F)(F)F)cn1

Name:

N-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide

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).