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Summary Geometry Related PDB entries

A1AAA

Summary

Name:	(3M)-N~6~-(1,4-dimethyl-1H-pyrazol-3-yl)-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
Formula:	C17 H18 N8
Formal charge:	0
Formula weight:	334.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3M)-N~6~-(1,4-dimethyl-1H-pyrazol-3-yl)-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
OpenEye OEToolkits	2.0.7	~{N}6-(1,4-dimethylpyrazol-3-yl)-3-(3-methylimidazol-4-yl)-2,7-naphthyridine-1,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(C)c(Nc2ncc3c(c2)cc(nc3N)c2cncn2C)n1
InChI	InChI	1.06	InChI=1S/C17H18N8/c1-10-8-25(3)23-17(10)22-15-5-11-4-13(14-7-19-9-24(14)2)21-16(18)12(11)6-20-15/h4-9H,1-3H3,(H2,18,21)(H,20,22,23)
InChIKey	InChI	1.06	XPTAASNOZLTEFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(C)c(Nc2cc3cc(nc(N)c3cn2)c4cncn4C)n1
SMILES	CACTVS	3.385	Cn1cc(C)c(Nc2cc3cc(nc(N)c3cn2)c4cncn4C)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cn(nc1Nc2cc3cc(nc(c3cn2)N)c4cncn4C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cn(nc1Nc2cc3cc(nc(c3cn2)N)c4cncn4C)C

249697

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