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Summary Geometry Related PDB entries

O38

Summary

Name:	6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
Formula:	C24 H25 N7 O
Formal charge:	0
Formula weight:	427.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
OpenEye OEToolkits	1.7.6	6-[[3-(cyanomethoxy)-4-(1-methylpyrazol-4-yl)phenyl]amino]-2-(cyclohexylamino)pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn(nc3)C)cc4
InChI	InChI	1.03	InChI=1S/C24H25N7O/c1-31-16-18(15-27-31)21-9-8-20(13-22(21)32-12-11-25)28-23-10-7-17(14-26)24(30-23)29-19-5-3-2-4-6-19/h7-10,13,15-16,19H,2-6,12H2,1H3,(H2,28,29,30)
InChIKey	InChI	1.03	OVHGMKGIRAADEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3ccc(c(n3)NC4CCCCC4)C#N
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3ccc(c(n3)NC4CCCCC4)C#N

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