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- ChemComp-SQA: 2-AZASQUALENE -

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Basic information

EntryDatabase: PDB chemical components / ID: SQA
NameName: 2-azasqualene
Synonyms: (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,12,16,20-PENTAEN-1-AMINE

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Chemical information

Composition
Formula: C29H51N / Number of atoms: 81 / Formula weight: 413.722 / Formal charge: 0
Others

1ump

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SQA / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1UMP
History
Create componentAug 27, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / 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 10.04C(=C(/CCCN(C)C)C)\CCC(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)/C
CACTVS 3.341CN(C)CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCCN(C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C/CC\C=C(/C)\CC\C=C(/C)\CCCN(C)C)/C)/C)C

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InChI

InChI 1.03InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+

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InChIKey

InChI 1.03OBYAAZRQFIVRJS-GUUMBNHASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine
OpenEye OEToolkits 1.5.0(4E,8E,12E,16E)-N,N,4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine

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PDB entries

Showing all 1 items

PDB-1ump:
GEOMETRY OF TRITERPENE CONVERSION TO PENTACARBOCYCLIC HOPENE

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