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- ChemComp-3JE: triphenyl(phenylethynyl)phosphonium -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JE
NameName: triphenyl(phenylethynyl)phosphonium

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Chemical information

Composition
Formula: C26H20P / Number of atoms: 47 / Formula weight: 363.411 / Formal charge: 1
Others

4r5g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R5G
History
Create componentAug 27, 2014
Initial releaseSep 10, 2014
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / 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(#C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4
CACTVS 3.385c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C26H20P/c1-5-13-23(14-6-1)21-22-27(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H/q+1

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InChIKey

InChI 1.03ASHQSKHFJGRKOP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01triphenyl(phenylethynyl)phosphonium
OpenEye OEToolkits 1.7.6triphenyl(2-phenylethynyl)phosphanium

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PDB entries

Showing all 1 items

PDB-4r5g:
Crystal structure of the DnaK C-terminus with the inhibitor PET-16

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