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- ChemComp-TS8: 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: TS8
NameName: 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose
Synonyms: 3,4,5-TRIACETYLOXY-6-(ACETYLOXYMETHYL)OXANE-2-THIOL; 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucose;

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Chemical information

Composition
Formula: C14H20O9S / Number of atoms: 44 / Formula weight: 364.368 / Formal charge: 0
Others

2yau

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: TS8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YAU
History
Create componentFeb 24, 2011
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C(OCC1OC(S)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
CACTVS 3.352CC(=O)OC[CH]1O[CH](S)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O
OpenEye OEToolkits 1.6.1CC(=O)OCC1C(C(C(C(O1)S)OC(=O)C)OC(=O)C)OC(=O)C

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SMILES CANONICAL

CACTVS 3.352CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
OpenEye OEToolkits 1.6.1CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)OC(=O)C)OC(=O)C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1

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InChIKey

InChI 1.03SFOZKJGZNOBSHF-RGDJUOJXSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose
OpenEye OEToolkits 1.6.1[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyl-oxan-2-yl]methyl ethanoate

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-Glcp1SH2Ac3Ac4Ac6Ac

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PDB entries

Showing all 1 items

PDB-2yau:
X-ray structure of the Leishmania infantum tryopanothione reductase in complex with auranofin

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