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Summary Geometry Related PDB entries

D37

Summary

Name:	N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
Formula:	C18 H23 N7 O2 S
Formal charge:	0
Formula weight:	401.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
OpenEye OEToolkits	1.7.0	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)(Nc1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)C
SMILES_CANONICAL	CACTVS	3.370	C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
SMILES	CACTVS	3.370	C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
SMILES	OpenEye OEToolkits	1.7.0	CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4
InChI	InChI	1.03	InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)
InChIKey	InChI	1.03	PARUULGUCQEWNM-UHFFFAOYSA-N

222926

PDB entries from 2024-07-24

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