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- ChemComp-0NI: Aurachin D -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NI
NameName: Aurachin D
Synonyms: 2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one

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Chemical information

Composition
Formula: C25H33NO / Number of atoms: 60 / Formula weight: 363.536 / Formal charge: 0
Others

7ose

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0NI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OSE
History
Create componentJun 9, 2021
Initial releaseNov 17, 2021
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(C)Nc2ccccc2C1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)c2ccccc2N1)CC=C(C)CCC=C(C)CCC=C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C\CC1=C(C)Nc2ccccc2C1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)c2ccccc2N1)CC=C(C)CC/C=C(\C)/CCC=C(C)C

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InChI

InChI 1.03InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16-

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InChIKey

InChI 1.03JHMLNOXMSHURLQ-LULTWYLNSA-N

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PDB entries

Showing all 3 items

PDB-7ose:
cytochrome bd-II type oxidase with bound aurachin D

PDB-7xk6:
Cryo-EM structure of Na+-pumping NADH-ubiquinone oxidoreductase from Vibrio cholerae, with aurachin D-42

PDB-9udg:
Cryo-EM structure of Na+-translocating NADH-ubiquinone oxidoreductase from Vibrio cholerae reduced by NADH, with bound aurachin D-42

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