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- ChemComp-AC0: 1-PHENYLETHANONE -

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Basic information

EntryDatabase: PDB chemical components / ID: AC0
NameName: 1-phenylethanone / Synonyms: ACETOPHENONE

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Chemical information

Composition
Formula: C8H8O / Number of atoms: 17 / Formula weight: 120.149 / Formal charge: 0
Others

1zk4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AC0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ZK4
History
Create componentMay 10, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 11.02O=C(c1ccccc1)C
CACTVS 3.352CC(=O)c1ccccc1
OpenEye OEToolkits 1.7.0CC(=O)c1ccccc1

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SMILES CANONICAL

CACTVS 3.352CC(=O)c1ccccc1
OpenEye OEToolkits 1.7.0CC(=O)c1ccccc1

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InChI

InChI 1.03InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

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InChIKey

InChI 1.03KWOLFJPFCHCOCG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-phenylethanone
OpenEye OEToolkits 1.6.11-phenylethanone

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PDB entries

Showing all 5 items

PDB-1zk1:
Structure of R-specific alcohol dehydrogenase (mutant G37D) from Lactobacillus brevis in complex with phenylethanol and NAD

PDB-1zk4:
Structure of R-specific alcohol dehydrogenase (wildtype) from Lactobacillus brevis in complex with acetophenone and NADP

PDB-6q7n:
Crystal structure of BH32 alkylated with the mechanistic inhibitor 2-bromoacetophenone

PDB-6q7p:
Crystal structure of OE1.2

PDB-6q7r:
Crystal structure of OE1.3 alkylated with the mechanistic inhibitor 2-bromoacetophenone

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