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- ChemComp-WRF: 1-methyl-4-phenylpyridin-1-ium -

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Basic information

EntryDatabase: PDB chemical components / ID: WRF
NameName: 1-methyl-4-phenylpyridin-1-ium

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Chemical information

Composition
Formula: C12H12N / Number of atoms: 25 / Formula weight: 170.23 / Formal charge: 1
Others

8et9

Type: non-polymer / PDB classification: HETAIN / Three letter code: WRF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ET9
History
Create componentOct 17, 2022
Initial releaseMay 31, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / GtoPharmacology / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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[n+]1ccc(cc1)c1ccccc1
CACTVS 3.385C[n+]1ccc(cc1)c2ccccc2
OpenEye OEToolkits 2.0.7C[n+]1ccc(cc1)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385C[n+]1ccc(cc1)c2ccccc2
OpenEye OEToolkits 2.0.7C[n+]1ccc(cc1)c2ccccc2

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InChI

InChI 1.06InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1

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InChIKey

InChI 1.06FMGYKKMPNATWHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-4-phenylpyridin-1-ium
OpenEye OEToolkits 2.0.71-methyl-4-phenyl-pyridin-1-ium

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PDB entries

Showing all 3 items

PDB-8et9:
Cryo-EM structure of the organic cation transporter 2 in complex with 1-methyl-4-phenylpyridinium

PDB-8tgg:
VMAT1 dimer with MPP+ and reserpine

PDB-8xoa:
VMAT2 complex with MPP+

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