A1A3F

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

Created:	2024-08-23
Last modified:	2025-04-30

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1 entries where A1A3F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of A1A3F

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Chemical Component Summary
Name	(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile
Systematic Name (OpenEye OEToolkits)	3-(6-azanyl-4-methyl-pyridin-2-yl)-5-(methylaminomethyl)benzenecarbonitrile
Formula	C₁₅ H₁₆ N₄
Molecular Weight	252.314
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(nc(N)c1)c1cc(C#N)cc(CNC)c1
SMILES	CACTVS	3.385	CNCc1cc(cc(c1)c2cc(C)cc(N)n2)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2)C#N)CNC
Canonical SMILES	CACTVS	3.385	CNCc1cc(cc(c1)c2cc(C)cc(N)n2)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(c1)N)c2cc(cc(c2)C#N)CNC
InChI	InChI	1.06	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	InChI	1.06	KMIIYZIQKGGZIB-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.