BioLiP

PDB

BioLiP

PDB CCD ID:

AJO

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O

InChI:

InChI=1S/C11H14N4O/c1-9-4-3-5-10(13-9)14-11(16)8-15(2)7-6-12/h3-5H,7-8H2,1-2H3,(H,13,14,16)

InChIKey:

HQGFIXPFALUWCM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)NC(=O)CN(C)CC#N
CACTVS 3.385	CN(CC#N)CC(=O)Nc1cccc(C)n1

Name:

2-[cyanomethyl(methyl)amino]-N-(6-methylpyridin-2-yl)ethanamide

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).