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Summary Geometry Related PDB entries

D36

Summary

Name:	N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
Formula:	C20 H28 N8 O2 S
Formal charge:	0
Formula weight:	444.554 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
OpenEye OEToolkits	1.7.0	N-(2-azanylethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(c1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)CCN)C
SMILES_CANONICAL	CACTVS	3.370	C[S](=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
SMILES	CACTVS	3.370	C[S](=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CS(=O)(=O)N(CCN)c1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
SMILES	OpenEye OEToolkits	1.7.0	CS(=O)(=O)N(CCN)c1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
InChI	InChI	1.03	InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
InChIKey	InChI	1.03	SZKRTTIHILIRKD-UHFFFAOYSA-N

222926

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