BioLiP

PDB

BioLiP

PDB CCD ID:

A1A52

Number of entries in BioLiP:

Chemical formula:

C16 H17 F3 N4 O

InChI:

InChI=1S/C16H17F3N4O/c1-9-12(7-10-3-6-13(20-8-10)16(17,18)19)23(2)22-14(9)15(24)21-11-4-5-11/h3,6,8,11H,4-5,7H2,1-2H3,(H,21,24)

InChIKey:

AMRWUDNUTGWQIA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C(=O)NC2CC2)c(C)c1Cc3ccc(nc3)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1c(n(nc1C(=O)NC2CC2)C)Cc3ccc(nc3)C(F)(F)F
ACDLabs 14.52	Cc1c(Cc2ccc(nc2)C(F)(F)F)n(C)nc1C(=O)NC1CC1

Name:

N-cyclopropyl-1,4-dimethyl-5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

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).