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- ChemComp-8GP: N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8GP
NameName: N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosylamine
Synonyms: N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE; N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucosylamine;

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Chemical information

Composition
Formula: C11H18N2O7 / Number of atoms: 38 / Formula weight: 290.27 / Formal charge: 0
Others

2f3u

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 8GP / Model coordinates PDB-ID: 2F3U
History
Create componentJan 25, 2006
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 leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / 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)C(=O)NC2CC2
CACTVS 3.341OC[CH]1O[CH](NC(=O)C(=O)NC2CC2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1CC1NC(=O)C(=O)NC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@@H](NC(=O)C(=O)NC2CC2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1CC1NC(=O)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C11H18N2O7/c14-3-5-6(15)7(16)8(17)11(20-5)13-10(19)9(18)12-4-1-2-4/h4-8,11,14-17H,1-3H2,(H,12,18)(H,13,19)/t5-,6-,7+,8-,11-/m1/s1

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InChIKey

InChI 1.03ZDEMZENRHYGLSV-NEBGFLKFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(cyclopropylamino)(oxo)acetyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.0N'-cyclopropyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanediamide

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PDB entries

Showing all 1 items

PDB-2f3u:
Crystal Structure of the glycogen phosphorylase B / N-(beta-D-glucopyranosyl)-N'-cyclopropyl oxalamide complex

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