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- ChemComp-IMK: 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: IMK
NameName: 2-(beta-D-glucopyranosyl)-5-methyl-1-benzimidazole
Synonyms: 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE

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Chemical information

Composition
Formula: C14H18N2O5 / Number of atoms: 39 / Formula weight: 294.303 / Formal charge: 0
Others

1xkx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1XKX
History
Create componentOct 5, 2004
Modify descriptorJun 4, 2011
Modify linking typeDec 21, 2012
Modify synonymsJun 5, 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 12.01OC1C(O)C(O)C(OC1CO)c3nc2cc(ccc2n3)C
CACTVS 3.370Cc1ccc2[nH]c(nc2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc([nH]2)C3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ccc2[nH]c(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc([nH]2)[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/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1

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InChIKey

InChI 1.03XIJZORUYQZBFJK-UJPOAAIJSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1xkx:
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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