BioLiP

PDB

BioLiP

PDB CCD ID:

GV4

Number of entries in BioLiP:

Chemical formula:

C9 H12 N4 O

InChI:

InChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)

InChIKey:

GCDMTIQQHYQVGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)C)C)NC(=O)CC#N
CACTVS 3.385	Cn1nc(C)c(NC(=O)CC#N)c1C

Name:

2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide

ZINC:

ZINC000000141498

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).