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- ChemComp-NK2: (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: NK2
NameName: (1R,6S,7R,8S)-1-thioniabicyclo[4.3.0]nonan-7,8-diol

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Chemical information

Composition
Formula: C8H15O2S / Number of atoms: 26 / Formula weight: 175.268 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NK2 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 9, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04OC2C1[S+](CCCC1)CC2O
CACTVS 3.341O[CH]1C[S+]2CCCC[CH]2[CH]1O
OpenEye OEToolkits 1.5.0C1CC[S+]2CC(C(C2C1)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1C[S@@+]2CCCC[C@H]2[C@@H]1O
OpenEye OEToolkits 1.5.0C1CC[S@@+]2C[C@H]([C@H]([C@@H]2C1)O)O

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InChI

InChI 1.03InChI=1S/C8H15O2S/c9-6-5-11-4-2-1-3-7(11)8(6)10/h6-10H,1-5H2/q+1/t6-,7+,8-,11-/m1/s1

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InChIKey

InChI 1.03CTIJTKTUZSCTEC-FBSDJGSXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,8aS)-1,2-dihydroxyoctahydrothieno[1,2-a]thiopyranium (non-preferred name)
OpenEye OEToolkits 1.5.0(1R,2S,4R,8aS)-1,2,3,5,6,7,8,8a-octahydrothieno[1,2-a]thiopyran-4-ium-1,2-diol

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PDB entries

Showing all 1 items

PDB-2ow7:
Golgi alpha-mannosidase II complex with (1R,6S,7R,8S)-1-thioniabicyclo[4.3.0]nonan-7,8-diol chloride

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