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- ChemComp-1GA: Geraniline -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GA
NameName: Geraniline
Synonyms: (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene

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Chemical information

Composition
Formula: C16H21N / Number of atoms: 38 / Formula weight: 227.345 / Formal charge: 0
Others

4di5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DI5
History
Create componentJan 31, 2012
Modify formulaFeb 10, 2012
Modify synonymsFeb 10, 2012
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 12.01C2=C(CCC=C(CNc1ccc(cc1)C2)C)C
CACTVS 3.370CC1=CCc2ccc(NCC(=CCC1)C)cc2
OpenEye OEToolkits 1.7.6CC1=CCc2ccc(cc2)NCC(=CCC1)C

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SMILES CANONICAL

CACTVS 3.370C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2
OpenEye OEToolkits 1.7.6CC1=CCc2ccc(cc2)NC/C(=C/CC1)/C

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InChI

InChI 1.03InChI=1S/C16H21N/c1-13-4-3-5-14(2)12-17-16-10-8-15(7-6-13)9-11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3/b13-6?,14-5+

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InChIKey

InChI 1.03QEYKICLOTYFCMW-QEKYNVLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene
OpenEye OEToolkits 1.7.6(7E)-4,8-dimethyl-10-azabicyclo[9.2.2]pentadeca-1(14),3,7,11(15),12-pentaene

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PDB entries

Showing all 2 items

PDB-4di5:
Co-crystal structure of WT 5-epi-Aristolochene synthase from Nicotiana tobaccum with geraniline

PDB-4rnq:
Crystal structure of tobacco 5-epi-aristolochene synthase (TEAS) with anilinogeranyl diphosphate (AGPP) and geraniline

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