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- ChemComp-1Y9: vibralactone, bound form -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Y9
NameName: vibralactone, bound form
Synonyms: (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde

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Chemical information

Composition
Formula: C12H18O3 / Number of atoms: 33 / Formula weight: 210.27 / Formal charge: 0
Others

4lqi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Y9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LQI
History
Create componentAug 1, 2013
Other modificationAug 2, 2013
Initial releaseDec 25, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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=CC1(C=C(CC1O)CO)C\C=C(/C)C
CACTVS 3.385CC(C)=CC[C]1(C=O)C=C(CO)C[CH]1O
OpenEye OEToolkits 1.7.6CC(=CCC1(C=C(CC1O)CO)C=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O
OpenEye OEToolkits 1.7.6CC(=CC[C@]1(C=C(C[C@@H]1O)CO)C=O)C

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InChI

InChI 1.03InChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1

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InChIKey

InChI 1.03WFKBKCXWCUVGHP-RYUDHWBXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde
OpenEye OEToolkits 1.7.6(1R,5S)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-5-oxidanyl-cyclopent-2-ene-1-carbaldehyde

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PDB entries

Showing all 1 items

PDB-4lqi:
Yeast 20S Proteasome in complex with Vibralactone

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