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- ChemComp-1SS: (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium -

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Basic information

EntryDatabase: PDB chemical components / ID: 1SS
NameName: (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium

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Chemical information

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

4kvd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1SS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KVD
History
Create componentMay 23, 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(\C1CCC2(C(C1)[NH+](C)CCC2)C)C
CACTVS 3.370C[NH+]1CCC[C]2(C)CC[CH](C[CH]12)C(C)=C
OpenEye OEToolkits 1.7.6CC(=C)C1CCC2(CCC[NH+](C2C1)C)C

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SMILES CANONICAL

CACTVS 3.370C[NH+]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C
OpenEye OEToolkits 1.7.6CC(=C)[C@H]1CC[C@]2(CCC[NH+]([C@@H]2C1)C)C

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InChI

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

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InChIKey

InChI 1.03HQXXDILNZLFDML-BFHYXJOUSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
OpenEye OEToolkits 1.7.6(4aS,7S,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-1-ium

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PDB entries

Showing all 1 items

PDB-4kvd:
Crystal structure of Aspergillus terreus aristolochene synthase complexed with (4aS,7S)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolin-1-ium

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