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- ChemComp-ID3: (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ID3
NameName: (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Synonyms: beta-ionone

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Chemical information

Composition
Formula: C13H20O / Number of atoms: 34 / Formula weight: 192.297 / Formal charge: 0
Others

3oax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ID3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OAX
History
Create componentOct 12, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C(\C=C\C1=C(C)CCCC1(C)C)C
CACTVS 3.370CC(=O)C=CC1=C(C)CCCC1(C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)C=CC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(=O)/C=C/C1=C(C)CCCC1(C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)/C=C/C(=O)C

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InChI

InChI 1.03InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

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InChIKey

InChI 1.03PSQYTAPXSHCGMF-BQYQJAHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
OpenEye OEToolkits 1.7.0(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

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PDB entries

Showing all 2 items

PDB-3oax:
Crystal structure of bovine rhodopsin with beta-ionone

PDB-3ofu:
Crystal Structure of Cytochrome P450 CYP101C1

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