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- ChemComp-3XX: (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 3XX
NameName: (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one

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Chemical information

Composition
Formula: C7H8O3 / Number of atoms: 18 / Formula weight: 140.137 / Formal charge: 0
Others

4ide

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3XX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IDE
History
Create componentDec 20, 2012
Initial releaseApr 17, 2013
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 12.01O=C1C(\OC(=C1O)C)=C/C
CACTVS 3.370CC=C1OC(=C(O)C1=O)C
OpenEye OEToolkits 1.7.6CC=C1C(=O)C(=C(O1)C)O

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SMILES CANONICAL

CACTVS 3.370C\C=C/1OC(=C(O)C/1=O)C
OpenEye OEToolkits 1.7.6C/C=C/1\C(=O)C(=C(O1)C)O

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InChI

InChI 1.03InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+

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InChIKey

InChI 1.03CWXWDRXNERDGHE-HWKANZROSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
OpenEye OEToolkits 1.7.6(2E)-2-ethylidene-5-methyl-4-oxidanyl-furan-3-one

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PDB entries

Showing all 1 items

PDB-4ide:
Structure of the Fragaria x ananassa enone oxidoreductase in complex with NADP+ and EDHMF

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