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- ChemComp-650: Beta-Myrcene -

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Basic information

EntryDatabase: PDB chemical components / ID: 650
NameName: Beta-Myrcene

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Chemical information

Composition
Formula: C10H18 / Number of atoms: 28 / Formula weight: 138.25 / Formal charge: 0
Others

5hss

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 650 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HSS
History
Create componentJan 26, 2016
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01C(=[C@H]CCC(=[C@H]C)C)(C)C
CACTVS 3.385CC=C(C)CCC=C(C)C
OpenEye OEToolkits 2.0.4CC=C(C)CCC=C(C)C

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SMILES CANONICAL

CACTVS 3.385C/C=C(C)/CCC=C(C)C
OpenEye OEToolkits 2.0.4C/C=C(\C)/CCC=C(C)C

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InChI

InChI 1.03InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+

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InChIKey

InChI 1.03MZPDTOMKQCMETI-BJMVGYQFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6E)-2,6-dimethylocta-2,6-diene
OpenEye OEToolkits 2.0.4(6~{E})-2,6-dimethylocta-2,6-diene

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PDB entries

Showing all 1 items

PDB-5hss:
Linalool dehydratase/isomerase: Ldi with monoterpene substrate

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