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- ChemComp-9GP: N-(hydroxyacetyl)-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 9GP
NameName: N-(hydroxyacetyl)-beta-D-glucopyranosylamine
Synonyms: N-(hydroxyacetyl)-beta-D-glucosylamine; N-(hydroxyacetyl)-D-glucosylamine; N-(hydroxyacetyl)-glucosylamine

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Chemical information

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

3g2j

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 9GP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G2J
History
Create componentFeb 5, 2009
Modify descriptorJun 4, 2011
Other modificationJul 3, 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
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / BindingDB / Nikkaji / 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 10.04O=C(NC1OC(C(O)C(O)C1O)CO)CO
CACTVS 3.341OC[CH]1O[CH](NC(=O)CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)NC(=O)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)CO)[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)NC(=O)CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C8H15NO7/c10-1-3-5(13)6(14)7(15)8(16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6+,7-,8-/m1/s1

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InChIKey

InChI 1.03DIGPTJYOVRRBRM-RHROMQPHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(hydroxyacetyl)-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.02-hydroxy-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-3g2j:
Crystal structure of 1-(beta-D-glucopyranosyl)-4-substituted-1,2,3-triazoles in complex with glycogen phosphorylase

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