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- ChemComp-CYH: CYCLOHEXANONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CYH
NameName: cyclohexanone

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Chemical information

Composition
Formula: C6H10O / Number of atoms: 17 / Formula weight: 98.143 / Formal charge: 0
Others

1b2l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CYH / Model coordinates PDB-ID: 1B2L
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / 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 10.04O=C1CCCCC1
CACTVS 3.341O=C1CCCCC1
OpenEye OEToolkits 1.5.0C1CCC(=O)CC1

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SMILES CANONICAL

CACTVS 3.341O=C1CCCCC1
OpenEye OEToolkits 1.5.0C1CCC(=O)CC1

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InChI

InChI 1.03InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

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InChIKey

InChI 1.03JHIVVAPYMSGYDF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04cyclohexanone
OpenEye OEToolkits 1.5.0cyclohexanone

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PDB entries

Showing all 6 items

PDB-1b2l:
ALCOHOL DEHYDROGENASE FROM DROSOPHILA LEBANONENSIS: TERNARY COMPLEX WITH NAD-CYCLOHEXANONE

PDB-3qme:
Crystal Structure of an Anopheles gambiae Odorant-binding Protein AgamOBP22a with Bound Odorant Cyclohexanone

PDB-3ucl:
Cyclohexanone-bound crystal structure of cyclohexanone monooxygenase in the Rotated conformation

PDB-4i59:
Cyclohexylamine Oxidase from Brevibacterium oxydans IH-35A complexed with cyclohexanone

PDB-4j63:
Crystal structure of Ribonuclease A soaked in 40% Cyclohexanone: One of twelve in MSCS set

PDB-6h7p:
Reductive Aminase from Aspergillus terreus in complex with NADPH4, cyclohexanone and allyl amine

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