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- ChemComp-DH7: (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13... -

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Basic information

EntryDatabase: PDB chemical components / ID: DH7
NameName: (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene
Synonyms: dehydrosqualene

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Chemical information

Composition
Formula: C30H46 / Number of atoms: 76 / Formula weight: 406.686 / Formal charge: 0
Others

3nri

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DH7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NRI
History
Create componentJul 7, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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

ACDLabs 12.01C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)=C\C=C=C(/C)CC/C=C(\C)CC\C=C(/C)C
CACTVS 3.370CC(C)=CCCC(C)=CCC[C](C)=[C]=[CH][CH]=[C]=[C](C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC(=C=CC=C=C(C)CCC=C(C)CCC=C(C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)=CCCC(/C)=C/CC[C](C)=[C@@]=[CH][CH]=[C@]=[C](C)CC\C=C(/C)CCC=C(C)C
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CCC(=C=CC=C=C(CC/C=C(/CCC=C(C)C)\C)C)C)/C)C

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InChI

InChI 1.03InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-16,23-24H,11-14,19-22H2,1-8H3/b29-23+,30-24+

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InChIKey

InChI 1.03PALVLARMLPXARO-HCTXVGCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene
OpenEye OEToolkits 1.7.0(6E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene

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PDB entries

Showing all 1 items

PDB-3nri:
Crystal structure of the C(30) carotenoid dehydrosqualene synthase from S. aureus complexed with dehydrosqualene (DHS)

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