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- ChemComp-TH1: (1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol -

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Basic information

EntryDatabase: PDB chemical components / ID: TH1
NameName: (1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol
Synonyms: 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE; 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE

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Chemical information

Composition
Formula: C14H17NO5S / Number of atoms: 38 / Formula weight: 311.353 / Formal charge: 0
Others

1xl1

Type: D-saccharide / PDB classification: ATOMS / Three letter code: TH1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1XL1
History
Create componentOct 5, 2004
Modify descriptorJun 4, 2011
Modify linking typeDec 21, 2012
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 12.01n1c3cc(ccc3sc1C2OC(CO)C(O)C(O)C2O)C
CACTVS 3.370Cc1ccc2sc(nc2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ccc2sc(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc(s2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1

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InChIKey

InChI 1.03WGJFWQVWYRZPEP-KABOQKQYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1,5-anhydro-1-(5-methyl-1,3-benzothiazol-2-yl)-D-glucitol
OpenEye OEToolkits 1.7.6(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-1xl1:
Kinetic and crystallographic studies on 2-(beta-D-glucopyranosyl)-5-methyl-1,3,4-oxadiazole,-benzothiazole, and-benzimidazole, inhibitors of muscle glycogen phosphorylase b. Evidence for a new binding site.

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