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- ChemComp-VF2: 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: VF2
NameName: 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline

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Chemical information

Composition
Formula: C22H30ClN2 / Number of atoms: 55 / Formula weight: 357.94 / Formal charge: 1
Others

7oir
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: VF2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OIR
History
Create componentMay 12, 2021
Modify formulaMay 13, 2021
Initial releaseJul 21, 2021
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 3.385CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)cc2)cc1
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)C=Cc2cc[n+](cc2)CCCCCCCCl

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(\C=C\c2cc[n+](CCCCCCCCl)cc2)cc1
OpenEye OEToolkits 2.0.7CN(C)c1ccc(cc1)/C=C/c2cc[n+](cc2)CCCCCCCCl

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InChI

InChI 1.03InChI=1S/C22H30ClN2/c1-24(2)22-12-10-20(11-13-22)8-9-21-14-18-25(19-15-21)17-7-5-3-4-6-16-23/h8-15,18-19H,3-7,16-17H2,1-2H3/q+1

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InChIKey

InChI 1.03WTHMXSWCQZGWBE-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7ond:
HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye

PDB-7oo4:
HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye

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