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- ChemComp-XOG: (2E,6E)-2,6-dimethylocta-2,6-dienedial -

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Basic information

EntryDatabase: PDB chemical components / ID: XOG
NameName: (2E,6E)-2,6-dimethylocta-2,6-dienedial / Synonyms: 8-oxogeranial

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Chemical information

Composition
Formula: C10H14O2 / Number of atoms: 26 / Formula weight: 166.217 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: XOG / Ideal coordinates details: Corina
History
Create componentJul 27, 2015
Initial releaseNov 4, 2015
Other modificationFeb 14, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / 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@H]=C(C)CC[C@H]=C(C)C=O
CACTVS 3.385CC(CCC=C(C)C=O)=CC=O
OpenEye OEToolkits 1.9.2CC(=CC=O)CCC=C(C)C=O

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SMILES CANONICAL

CACTVS 3.385C\C(CC\C=C(/C)C=O)=C/C=O
OpenEye OEToolkits 1.9.2C/C(=C\C=O)/CC/C=C(\C)/C=O

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InChI

InChI 1.03InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+

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InChIKey

InChI 1.03GRHWFPUCRVCMRY-TXFIJWAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,6E)-2,6-dimethylocta-2,6-dienedial
OpenEye OEToolkits 1.9.2(2E,6E)-2,6-dimethylocta-2,6-dienedial

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PDB entries

Showing all 3 items

PDB-5cob:
Crystal structure of iridoid synthase in complex with NADP+ and 8-oxogeranial at 2.65-angstrom resolution

PDB-5dbi:
Crystal Structure of Iridoid Synthase from Cantharanthus roseus in complex with NAD+ and 10-oxogeranial

PDB-5mlh:
Plantago Major multifunctional oxidoreductase in complex with 8-oxogeranial and NADP+

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