BioLiP

PDB

BioLiP

PDB CCD ID:

LE7

Number of entries in BioLiP:

Chemical formula:

C14 H16 F N3 O

InChI:

InChI=1S/C14H16FN3O/c1-2-3-12-8-13(18-17-12)14(19)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H,16,19)(H,17,18)

InChIKey:

KKFBJVYZUOHAJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCc1cc([nH]n1)C(=O)NCc2ccc(F)cc2
ACDLabs 12.01	n1c(cc(CCC)n1)C(NCc2ccc(cc2)F)=O
OpenEye OEToolkits 2.0.6	CCCc1cc([nH]n1)C(=O)NCc2ccc(cc2)F

Name:

N-[(4-fluorophenyl)methyl]-3-propyl-1H-pyrazole-5-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).