Chemical Components in the PDB

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B5J : Summary

Code

B5J

One-letter code

X

Molecule name

methyltriphenylphosphonium

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl(triphenyl)phosphanium
OpenEye OEToolkits 2.0.7 methyl(triphenyl)phosphanium

Formula

C19 H18 P

Formal charge

1

Molecular weight

277.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
SMILES CACTVS 3.385 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
Canonical SMILES CACTVS 3.385 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3

IUPAC InChI

InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1

IUPAC InChI key

AZFQCTBZOPUVOW-UHFFFAOYSA-N
B5J

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-12

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned