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- ChemComp-8PP: 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8PP
NameName: 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol

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Chemical information

Composition
Formula: C46H70O / Number of atoms: 117 / Formula weight: 639.047 / Formal charge: 0
Others

1y0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8PP / Model coordinates PDB-ID: 1Y0G
History
Create componentDec 6, 2004
Modify descriptorJun 4, 2011
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 10.04Oc1ccccc1C/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)CC/C=C(/C)C
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1ccccc1O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCc1ccccc1O)C)C)C)C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/Cc1ccccc1O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCC/C(=C/CC/C(=C/CCC(=CCC/C(=C/CCC(=CCCC(=CCc1ccccc1O)C)C)/C)C)/C)/C)C)C

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InChI

InChI 1.03InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

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InChIKey

InChI 1.03VUNQJPPPTJIREN-CMAXTTDKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol
OpenEye OEToolkits 1.5.02-[(10E,18E,22E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol

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PDB entries

Showing all 2 items

PDB-1y0g:
CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI YCEI PROTEIN, STRUCTURAL GENOMICS

PDB-7sss:
Structure of the NADH-bound human COQ7:COQ9 complex by single-particle electron cryo-microscopy

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