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- ChemComp-SFF: (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: SFF
NameName: (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide

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Chemical information

Composition
Formula: C13H22N2O3S / Number of atoms: 41 / Formula weight: 286.39 / Formal charge: 0
Others

4k1l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SFF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K1L
History
Create componentApr 27, 2013
Initial releaseApr 9, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3
CACTVS 3.370O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]13
OpenEye OEToolkits 1.7.6C1CCC(CC1)NC2=NS(=O)(=O)C3CCCCC3O2

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SMILES CANONICAL

CACTVS 3.370O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13
OpenEye OEToolkits 1.7.6C1CCC(CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2

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InChI

InChI 1.03InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1

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InChIKey

InChI 1.03ZMDVQNCMHSXAPA-NWDGAFQWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide
OpenEye OEToolkits 1.7.6(4aS,8aR)-N-cyclohexyl-1,1-bis(oxidanylidene)-4a,5,6,7,8,8a-hexahydro-4,1$l^{6},2-benzoxathiazin-3-amine

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PDB entries

Showing all 2 items

PDB-4k1l:
4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 beta-HSD1 inhibitors for the treatment of diabetes

PDB-4k26:
4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 -HSD1 inhibitors for the treatment of diabetes

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