BioLiP

PDB

BioLiP

PDB CCD ID:

LEJ

Number of entries in BioLiP:

Chemical formula:

C12 H10 F3 N3 O

InChI:

InChI=1S/C12H10F3N3O/c13-9-3-1-8(2-4-9)7-16-11(19)10-5-6-18(17-10)12(14)15/h1-6,12H,7H2,(H,16,19)

InChIKey:

VWUCCGXVOAIBBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n2(ccc(C(NCc1ccc(F)cc1)=O)n2)C(F)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNC(=O)c2ccn(n2)C(F)F)F
CACTVS 3.385	FC(F)n1ccc(n1)C(=O)NCc2ccc(F)cc2

Name:

1-(difluoromethyl)-N-[(4-fluorophenyl)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).