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- ChemComp-GS1: 1-thio-beta-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: GS1
NameName: 1-thio-beta-D-glucopyranose
Synonyms: 1-thio-beta-D-glucose; 1-thio-D-glucose; 1-thio-glucose

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Chemical information

Composition
Formula: C6H12O5S / Number of atoms: 24 / Formula weight: 196.221 / Formal charge: 0
Others

1kfg

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: GS1 / Model coordinates PDB-ID: 1KFG
History
Create componentNov 26, 2001
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / DrugBank / Nikkaji / 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 10.04OC1C(O)C(OC(S)C1O)CO
CACTVS 3.341OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)S)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1

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InChIKey

InChI 1.03JUSMHIGDXPKSID-DVKNGEFBSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-thio-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-Glcp1SH

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PDB entries

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Cellobiohydrolase Cel7A from T. atroviride

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The structure of SenA in complex with N,N,N-trimethyl-histidine and thioglucose

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