BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0E

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4

InChI:

InChI=1S/C13H16N4/c1-9-3-12(17-13(14)4-9)11-5-10(6-15-2)7-16-8-11/h3-5,7-8,15H,6H2,1-2H3,(H2,14,17)

InChIKey:

HVNNTPIADDMWDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCc1cncc(c1)c2cc(C)cc(N)n2
ACDLabs 12.01	Cc1cc(nc(N)c1)c1cc(CNC)cnc1
OpenEye OEToolkits 2.0.7	Cc1cc(nc(c1)N)c2cc(cnc2)CNC

Name:

(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine

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).