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- ChemComp-9AU: 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9AU
NameName: 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one

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Chemical information

Composition
Formula: C24H30O3 / Number of atoms: 57 / Formula weight: 366.493 / Formal charge: 0
Others

5zdp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9AU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZDP
History
Create componentFeb 26, 2018
Initial releaseFeb 27, 2019
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

CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O
OpenEye OEToolkits 2.0.6CC(=CCCC(=CCCC(=CCC1=C(c2ccccc2OC1=O)O)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)c2ccccc2OC1=O
OpenEye OEToolkits 2.0.6CC(=CCC/C(=C/CC/C(=C/CC1=C(c2ccccc2OC1=O)O)/C)/C)C

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InChI

InChI 1.03InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+

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InChIKey

InChI 1.03NJJDBBUWWOAOLD-CFBAGHHKSA-N

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PDB entries

Showing all 4 items

PDB-5zdp:
Crystal structure of cyanide-insensitive alternative oxidase from Trypanosoma brucei with ferulenol

PDB-6aje:
Crystal structure of DHODH in complex with ferulenol from Eimeria tenella

PDB-6idj:
Crystal structure of human DHODH in complex with ferulenol

PDB-6myq:
Avian mitochondrial complex II with ferulenol bound

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