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- ChemComp-CR1: N-(methoxycarbonyl)-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: CR1
NameName: N-(methoxycarbonyl)-beta-D-glucopyranosylamine
Synonyms: 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE; N-(methoxycarbonyl)-beta-D-glucosylamine;

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Chemical information

Composition
Formula: C8H15NO7 / Number of atoms: 31 / Formula weight: 237.207 / Formal charge: 0
Others

1fu7

Type: D-saccharide / PDB classification: ATOMS / Three letter code: CR1 / Model coordinates PDB-ID: 1FU7
History
Create componentSep 15, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(OC)NC1OC(C(O)C(O)C1O)CO
CACTVS 3.341COC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC(=O)NC1C(C(C(C(O1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0COC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1

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InChIKey

InChI 1.03IZZJOGWXTFEDLL-XUUWZHRGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(methoxycarbonyl)-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.0methyl N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.01-deoxy-1-methoxycarbamido-b-D-glucopyranose

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PDB entries

Showing all 1 items

PDB-1fu7:
STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN

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