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- ChemComp-V8Z: (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: V8Z
NameName: (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene
Synonyms: (1E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene; 134687947; alpha-Caryophyllene; 3,7,10-Humulatriene

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Chemical information

Composition
Formula: C15H24 / Number of atoms: 39 / Formula weight: 204.351 / Formal charge: 0
Others

7oc4

Type: non-polymer / PDB classification: HETAIN / Three letter code: V8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OC4
History
Create componentApr 30, 2021
Initial releaseJul 7, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / 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

CACTVS 3.385CC1=CCC(C)(C)C=CCC(=CCC1)C
OpenEye OEToolkits 2.0.7CC1=CCC(C=CCC(=CCC1)C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)C
OpenEye OEToolkits 2.0.7C/C/1=C\CC(C=CC/C(=C/CC1)/C)(C)C

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InChI

InChI 1.03InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+

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InChIKey

InChI 1.03FAMPSKZZVDUYOS-HRGUGZIWSA-N

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PDB entries

Showing all 1 items

PDB-7oc4:
Alpha-humulene synthase AsR6 from Sarocladium schorii in complex with thiolodiphosphate and a cyclized reaction product.

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