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- ChemComp-I1E: 1-phenylpropan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: I1E
NameName: 1-phenylpropan-1-one / Synonyms: 1-phenyl-2-propen-1-one, bound form

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Chemical information

Composition
Formula: C9H10O / Number of atoms: 20 / Formula weight: 134.175 / Formal charge: 0
Others

3szb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SZB
History
Create componentJul 26, 2011
Other modificationOct 25, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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 12.01O=C(c1ccccc1)CC
CACTVS 3.370CCC(=O)c1ccccc1
OpenEye OEToolkits 1.7.2CCC(=O)c1ccccc1

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SMILES CANONICAL

CACTVS 3.370CCC(=O)c1ccccc1
OpenEye OEToolkits 1.7.2CCC(=O)c1ccccc1

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InChI

InChI 1.03InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

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InChIKey

InChI 1.03KRIOVPPHQSLHCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-phenylpropan-1-one
OpenEye OEToolkits 1.7.21-phenylpropan-1-one

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PDB entries

Showing all 1 items

PDB-3szb:
Crystal structure of human ALDH3A1 modified with the beta-elimination product of Aldi-1; 1-phenyl- 2-propen-1-one

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