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- ChemComp-PQ9: 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYLOCTACOSA... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQ9
NameName: 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-2,3-dimethylbenzo-1,4-quinone

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Chemical information

Composition
Formula: C43H64O2 / Number of atoms: 109 / Formula weight: 612.967 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQ9 / Ideal coordinates details: Corina
History
Create componentFeb 5, 2004
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
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=C1C(=CC(=O)C(=C1C)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C
OpenEye OEToolkits 1.7.5CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)C(=C(C)C1=O)C
OpenEye OEToolkits 1.7.5CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C

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InChI

InChI 1.03InChI=1S/C43H64O2/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-41-31-42(44)39(9)40(10)43(41)45/h17,19,21,23,25,27,29,31H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+

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InChIKey

InChI 1.03JXUCGUASMMLSBH-HOHOQCMASA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.05-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione

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PDB entries

Showing all 7 items

2axt

3a0b

3a0h

7czl

7dxa

7dxh

9grx

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