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- ChemComp-SAZ: (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SAZ
NameName: (1S)-N,4-dimethyl-N-(4-methylpent-3-enyl)cyclohex-3-enaminium
Synonyms: (4S)-7-AZABISABOLENE; S-AZABISABOLENE

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Chemical information

Composition
Formula: C14H26N / Number of atoms: 41 / Formula weight: 208.363 / Formal charge: 1
Others

1yys

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SAZ / Model coordinates PDB-ID: 1YYS
History
Create componentMar 4, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04C1=C(C)CCC([NH+](C)CC\C=C(/C)C)C1
CACTVS 3.341C[NH+](CCC=C(C)C)[CH]1CCC(=CC1)C
OpenEye OEToolkits 1.5.0CC1=CCC(CC1)[NH+](C)CCC=C(C)C

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SMILES CANONICAL

CACTVS 3.341C[NH+](CCC=C(C)C)[C@@H]1CCC(=CC1)C
OpenEye OEToolkits 1.5.0CC1=CC[C@@H](CC1)[N@@H+](C)CCC=C(C)C

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InChI

InChI 1.03InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1

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InChIKey

InChI 1.03GGPFTSMJRHEOJG-AWEZNQCLSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium
OpenEye OEToolkits 1.5.0(S)-methyl-[(1R)-4-methyl-1-cyclohex-3-enyl]-(4-methylpent-3-enyl)azanium

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PDB entries

Showing all 5 items

PDB-1yyr:
Y305F Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-7-azabisabolene

PDB-1yys:
Y305F Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4S)-7-azabisabolene

PDB-1yyt:
D100E Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-7-azabisabolene

PDB-1yyu:
D100E Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4S)-7-azabisabolene

PDB-2ael:
R304K Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-7-Azabisabolene

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