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- ChemComp-AY9: Ascopyrone M -

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Basic information

EntryDatabase: PDB chemical components / ID: AY9
NameName: Ascopyrone M

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Chemical information

Composition
Formula: C6H8O4 / Number of atoms: 18 / Formula weight: 144.125 / Formal charge: 0
Others

4a7z

Type: D-saccharide / PDB classification: ATOMS / Three letter code: AY9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A7Z
History
Create componentNov 15, 2011
Other modificationApr 30, 2014
Other modificationApr 11, 2020
Other modificationJul 3, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / PubChem / PubChem_TPharma / Rhea / 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 12.01O=C1C(O)=CC(OC1)CO
CACTVS 3.370OC[CH]1OCC(=O)C(=C1)O
OpenEye OEToolkits 1.7.6C1C(=O)C(=CC(O1)CO)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1OCC(=O)C(=C1)O
OpenEye OEToolkits 1.7.6C1C(=O)C(=C[C@H](O1)CO)O

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InChI

InChI 1.03InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1

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InChIKey

InChI 1.03XUKJGZOHRVCEJL-BYPYZUCNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one
OpenEye OEToolkits 1.7.6(2S)-2-(hydroxymethyl)-4-oxidanyl-2H-pyran-5-one

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PDB entries

Showing all 1 items

PDB-4a7z:
Complex of bifunctional aldos-2-ulose dehydratase with the reaction intermediate ascopyrone M

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