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- ChemComp-A2Q: cyclohex-2-en-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: A2Q
NameName: cyclohex-2-en-1-one / Synonyms: cyclohex-2-enone

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Chemical information

Composition
Formula: C6H8O / Number of atoms: 15 / Formula weight: 96.127 / Formal charge: 0
Others

3zog

Type: non-polymer / PDB classification: HETAIN / Three letter code: A2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZOG
History
Create componentFeb 21, 2013
Initial releaseMay 14, 2014
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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=C1C=CCCC1
CACTVS 3.385O=C1CCCC=C1
OpenEye OEToolkits 1.9.2C1CC=CC(=O)C1

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SMILES CANONICAL

CACTVS 3.385O=C1CCCC=C1
OpenEye OEToolkits 1.9.2C1CC=CC(=O)C1

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InChI

InChI 1.03InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

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InChIKey

InChI 1.03FWFSEYBSWVRWGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01cyclohex-2-en-1-one
OpenEye OEToolkits 1.9.2cyclohex-2-en-1-one

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PDB entries

Showing all 5 items

PDB-1gvq:
STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE AND COMPLEXED WITH 2-CYCLOHEXENONE

PDB-3zog:
Crystal structure of FMN-binding protein (NP_142786.1) from Pyrococcus horikoshii with bound 1-Cyclohex-2-enone

PDB-3zoh:
Crystal structure of FMN-binding protein (YP_005476) from Thermus thermophilus with bound 1-Cyclohex-2-enone

PDB-8am6:
Cyclohexanone dehydrogenase (CDH) from Alicycliphilus denitrificans K601 complexed with dehydrogenated substrate cyclohex-2-en-1-one - inactive mutant (Y195F)

PDB-8am8:
Cyclohexanone dehydrogenase (CDH) from Alicycliphilus denitrificans K601 complexed with dehydrogenated substrate - W113A mutant

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