Chemical Components in the PDB

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3JE : Summary

Code

3JE

One-letter code

X

Molecule name

triphenyl(phenylethynyl)phosphonium

Systematic names

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

Formula

C26 H20 P

Formal charge

1

Molecular weight

363.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4
SMILES CACTVS 3.385 c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4
Canonical SMILES CACTVS 3.385 c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C#C[P+](c2ccccc2)(c3ccccc3)c4ccccc4

IUPAC InChI

InChI=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

IUPAC InChI key

ASHQSKHFJGRKOP-UHFFFAOYSA-N
3JE

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-27

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned