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Summary Geometry Related PDB entries

NZS

Summary

Name:	6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C17 H20 N6 O3 S
Formal charge:	0
Formula weight:	388.444 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.0	6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methoxyphenyl)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n2)C)CC4
SMILES_CANONICAL	CACTVS	3.370	COc1cccc(Nc2nc(nc3n(C)ncc23)N4CC[S](=O)(=O)CC4)c1
SMILES	CACTVS	3.370	COc1cccc(Nc2nc(nc3n(C)ncc23)N4CC[S](=O)(=O)CC4)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O)CC3)Nc4cccc(c4)OC
SMILES	OpenEye OEToolkits	1.7.0	Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O)CC3)Nc4cccc(c4)OC
InChI	InChI	1.03	InChI=1S/C17H20N6O3S/c1-22-16-14(11-18-22)15(19-12-4-3-5-13(10-12)26-2)20-17(21-16)23-6-8-27(24,25)9-7-23/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)
InChIKey	InChI	1.03	IDYJWHSIWMIDKD-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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