A1BLA

(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine

Created:	2024-12-13
Last modified:	2025-01-01

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1 entries where A1BLA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	23

2D diagram of A1BLA

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Chemical Component Summary
Name	(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine
Systematic Name (OpenEye OEToolkits)	~{N},~{N}-dimethyl-5-naphthalen-1-yl-6-pyridin-4-yl-pyrazin-2-amine
Formula	C₂₁ H₁₈ N₄
Molecular Weight	326.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)c1cnc(c2cccc3ccccc23)c(n1)c1ccncc1
SMILES	CACTVS	3.385	CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc4
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)c1cnc(c(n1)c2ccncc2)c3cccc4c3cccc4
Canonical SMILES	CACTVS	3.385	CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc4
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)c1cnc(c(n1)c2ccncc2)c3cccc4c3cccc4
InChI	InChI	1.06	InChI=1S/C21H18N4/c1-25(2)19-14-23-21(20(24-19)16-10-12-22-13-11-16)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3
InChIKey	InChI	1.06	CDYRUKWQQPYHTN-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.