BioLiP

PDB

BioLiP

PDB CCD ID:

LJ7

Number of entries in BioLiP:

Chemical formula:

C14 H16 F N3 O

InChI:

InChI=1S/C14H16FN3O/c1-10(2)18-8-7-13(17-18)14(19)16-9-11-3-5-12(15)6-4-11/h3-8,10H,9H2,1-2H3,(H,16,19)

InChIKey:

LNEKDDDRHINJQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)n1ccc(n1)C(=O)NCc2ccc(cc2)F
ACDLabs 12.01	n1(nc(cc1)C(NCc2ccc(cc2)F)=O)C(C)C
CACTVS 3.385	CC(C)n1ccc(n1)C(=O)NCc2ccc(F)cc2

Name:

N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-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).