BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3F

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4

InChI:

InChI=1S/C15H16N4/c1-10-3-14(19-15(17)4-10)13-6-11(8-16)5-12(7-13)9-18-2/h3-7,18H,9H2,1-2H3,(H2,17,19)

InChIKey:

KMIIYZIQKGGZIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2)C#N)CNC
CACTVS 3.385	CNCc1cc(cc(c1)c2cc(C)cc(N)n2)C#N
ACDLabs 14.52	Cc1cc(nc(N)c1)c1cc(C#N)cc(CNC)c1

Name:

(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile

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).