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- ChemComp-NK1: (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: NK1
NameName: (1R,5S,6S,7R,8S)-1-thioniabicyclo[4.3.0]nonan-5,7,8-triol

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Chemical information

Composition
Formula: C8H15O3S / Number of atoms: 27 / Formula weight: 191.268 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NK1 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 8, 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 10.04OC1CCC[S+]2C1C(O)C(O)C2
CACTVS 3.341O[CH]1CCC[S+]2C[CH](O)[CH](O)[CH]12
OpenEye OEToolkits 1.5.0C1CC(C2C(C(C[S+]2C1)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1CCC[S@+]2C[C@@H](O)[C@@H](O)[C@H]12
OpenEye OEToolkits 1.5.0C1C[C@@H]([C@H]2[C@@H]([C@@H](C[S@+]2C1)O)O)O

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InChI

InChI 1.03InChI=1S/C8H15O3S/c9-5-2-1-3-12-4-6(10)7(11)8(5)12/h5-11H,1-4H2/q+1/t5-,6+,7+,8-,12+/m0/s1

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InChIKey

InChI 1.03YXHBFMXISHCSIQ-OZFRBSTCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2ow6:
Golgi alpha-mannosidase II complex with (1r,5s,6s,7r,8s)-1-thioniabicyclo[4.3.0]nonan-5,7,8-triol chloride

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