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- ChemComp-JF1: (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quino... -

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Basic information

EntryDatabase: PDB chemical components / ID: JF1
NameName: (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium

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Chemical information

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

4kvy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JF1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KVY
History
Create componentMay 24, 2013
Initial releaseAug 14, 2013
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(/C2CC1(C(CCC[NH+]1CC2)C)C)C
CACTVS 3.370C[CH]1CCC[NH+]2CC[CH](C[C]12C)C(C)=C
OpenEye OEToolkits 1.7.6CC1CCC[NH+]2C1(CC(CC2)C(=C)C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H]1CCC[NH+]2CC[C@@H](C[C@]12C)C(C)=C
OpenEye OEToolkits 1.7.6C[C@H]1CCC[NH+]2[C@@]1(C[C@H](CC2)C(=C)C)C

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InChI

InChI 1.03InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m0/s1

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InChIKey

InChI 1.03XJMHVRNRJICXTC-MELADBBJSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
OpenEye OEToolkits 1.7.6(1S,8S,9aR)-1,9a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-quinolizin-5-ium

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PDB entries

Showing all 4 items

PDB-4kvy:
Crystal structure of Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium

PDB-5imi:
Crystal structure of S303A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium

PDB-5imn:
Crystal structure of N299A/S303A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium

PDB-5imp:
Crystal structure of N299A Aspergillus terreus aristolochene synthase complexed with (1S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)decahydroquinolizin-5-ium

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