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- ChemComp-AUK: 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien... -

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Basic information

EntryDatabase: PDB chemical components / ID: AUK
NameName: 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one
Synonyms: Aurachin C

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Chemical information

Composition
Formula: C25H33NO2 / Number of atoms: 61 / Formula weight: 379.535 / Formal charge: 0
Others

3h29
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AUK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H29
History
Create componentApr 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)CCC=C(C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(C)N(O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2N1O)C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C

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InChI

InChI 1.03InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+

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InChIKey

InChI 1.03FIHXCHBEHLCXEG-YEFHWUCQSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one
OpenEye OEToolkits 1.5.01-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]quinolin-4-one

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PDB entries

Showing all 1 items

PDB-3hyx:
3-D X-Ray structure of the sulfide:quinone oxidoreductase from Aquifex aeolicus in complex with Aurachin C

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