A1A0E

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

Created:	2024-07-30
Last modified:	2025-04-30

Find Related PDB Entry
3 entries where A1A0E is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of A1A0E

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine
Systematic Name (OpenEye OEToolkits)	4-methyl-6-[5-(methylaminomethyl)pyridin-3-yl]pyridin-2-amine
Formula	C₁₃ H₁₆ N₄
Molecular Weight	228.293
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(nc(N)c1)c1cc(CNC)cnc1
SMILES	CACTVS	3.385	CNCc1cncc(c1)c2cc(C)cc(N)n2
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1)N)c2cc(cnc2)CNC
Canonical SMILES	CACTVS	3.385	CNCc1cncc(c1)c2cc(C)cc(N)n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1)N)c2cc(cnc2)CNC
InChI	InChI	1.06	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	InChI	1.06	HVNNTPIADDMWDC-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.