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Summary Geometry Related PDB entries

A1AI7

Summary

Name:	(3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
Formula:	C11 H15 N5 O2 S
Formal charge:	0
Formula weight:	281.334 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits	2.0.7	~{N}-[[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]methyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1
InChI	InChI	1.06	InChI=1S/C11H15N5O2S/c17-19(18)3-1-2-8(6-19)4-12-10-9-5-15-16-11(9)14-7-13-10/h5,7-8H,1-4,6H2,(H2,12,13,14,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	NIEGNBSQCXGIRB-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C1
SMILES	CACTVS	3.385	O=[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3
SMILES	OpenEye OEToolkits	2.0.7	c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3

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