BioLiP

PDB

BioLiP

PDB CCD ID:

WSG

Number of entries in BioLiP:

Chemical formula:

C12 H12 F N3 O

InChI:

InChI=1S/C12H12FN3O/c1-2-16-8-11(7-14-16)15-12(17)9-3-5-10(13)6-4-9/h3-8H,2H2,1H3,(H,15,17)

InChIKey:

OBDJLTJVFBLJIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1cc(NC(=O)c2ccc(F)cc2)cn1
ACDLabs 12.01	n2(CC)ncc(NC(=O)c1ccc(cc1)F)c2
OpenEye OEToolkits 2.0.7	CCn1cc(cn1)NC(=O)c2ccc(cc2)F

Name:

N-(1-ethyl-1H-pyrazol-4-yl)-4-fluorobenzamide

ZINC:

ZINC000037501556

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).