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- ChemComp-F5W: 2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: F5W
NameName: 2-propyl-2-azoniatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7-trien-8-amine
Synonyms: 2-Propyl-2-azoniatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-amine

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Chemical information

Composition
Formula: C14H21N2 / Number of atoms: 37 / Formula weight: 217.33 / Formal charge: 1
Others

8jtn

Type: non-polymer / PDB classification: HETAIN / Three letter code: F5W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JTN
History
Create componentJun 28, 2023
Initial releaseAug 9, 2023
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

CACTVS 3.385CCC[n+]1c2CCCc2c(N)c3CCCc13
OpenEye OEToolkits 2.0.7CCC[n+]1c2c(c(c3c1CCC3)N)CCC2

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SMILES CANONICAL

CACTVS 3.385CCC[n+]1c2CCCc2c(N)c3CCCc13
OpenEye OEToolkits 2.0.7CCC[n+]1c2c(c(c3c1CCC3)N)CCC2

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InChI

InChI 1.06InChI=1S/C14H20N2/c1-2-9-16-12-7-3-5-10(12)14(15)11-6-4-8-13(11)16/h15H,2-9H2,1H3/p+1

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InChIKey

InChI 1.06AWNLVKPHFGNVQD-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-8jtn:
Tudor domain of TDRD3 in complex with a small molecule

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