BioLiP

PDB

BioLiP

PDB CCD ID:

K3A

Number of entries in BioLiP:

Chemical formula:

C6 H9 N3 O

InChI:

InChI=1S/C6H9N3O/c1-4-3-6(9-8-4)7-5(2)10/h3H,1-2H3,(H2,7,8,9,10)

InChIKey:

LUFRABHJXNJTNZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1cc(C)[nH]n1
ACDLabs 12.01	n1nc(NC(C)=O)cc1C
OpenEye OEToolkits 2.0.6	Cc1cc(n[nH]1)NC(=O)C

Name:

N-(5-methyl-1H-pyrazol-3-yl)acetamide

ZINC:

ZINC000012539065

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).