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- ChemComp-LUF: (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: LUF
NameName: (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one
Synonyms: Luffariellolide

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Chemical information

Composition
Formula: C25H38O3 / Number of atoms: 66 / Formula weight: 386.567 / Formal charge: 0
Others

4dqm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DQM
History
Create componentFeb 21, 2012
Initial releaseSep 28, 2012
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=C1OC(O)C(=C1)CC/C=C(\C)CC\C=C(/C)CCC2=C(C)CCCC2(C)C
CACTVS 3.370CC(CCC=C(C)CCC1=C(C)CCCC1(C)C)=CCCC2=CC(=O)O[CH]2O
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCCC2=CC(=O)OC2O)C)C

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SMILES CANONICAL

CACTVS 3.370C\C(CC\C=C(C)\CCC1=C(C)CCCC1(C)C)=C/CCC2=CC(=O)O[C@@H]2O
OpenEye OEToolkits 1.7.6CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CCC2=CC(=O)O[C@@H]2O)/C)/C

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InChI

InChI 1.03InChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+/t24-/m0/s1

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InChIKey

InChI 1.03JPWPYTMXSXYUPG-XKILHPSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one
OpenEye OEToolkits 1.7.6(2S)-3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-oxidanyl-2H-furan-5-one

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PDB entries

Showing all 1 items

PDB-4dqm:
Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity

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