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- ChemComp-AUI: 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: AUI
NameName: 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one
Synonyms: Dehydroxy-aurachin RE

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Chemical information

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

3wec

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AUI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WEC
History
Create componentJul 29, 2013
Initial releaseJan 1, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C2c1c(cccc1)NC(=C2C\C=C(/C)CC\C=C(/C)CC(O)\C=C(/C)C)C
CACTVS 3.385CC(C)=C[CH](O)CC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O
OpenEye OEToolkits 1.7.6CC1=C(C(=O)c2ccccc2N1)CC=C(C)CCC=C(C)CC(C=C(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)=C[C@H](O)CC(/C)=C/CCC(/C)=C/CC1=C(C)Nc2ccccc2C1=O
OpenEye OEToolkits 1.7.6CC1=C(C(=O)c2ccccc2N1)C/C=C(\C)/CC/C=C(\C)/C[C@H](C=C(C)C)O

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InChI

InChI 1.03InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+/t21-/m0/s1

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InChIKey

InChI 1.03ODRSQPIWTIGZOH-ZDQFAWOQSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one
OpenEye OEToolkits 1.7.62-methyl-3-[(2E,6E,9R)-3,7,11-trimethyl-9-oxidanyl-dodeca-2,6,10-trienyl]-1H-quinolin-4-one

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PDB entries

Showing all 1 items

PDB-3wec:
Structure of P450 RauA (CYP1050A1) complexed with a biosynthetic intermediate of aurachin RE

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