Chemical Components in the PDB

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PQJ : Summary

Code

PQJ

One-letter code

X

Molecule name

fos-choline-14

Synonyms

tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate

Formula

C19 H43 N O4 P

Formal charge

0

Molecular weight

380.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCOP(=O)(O)OCC[N](C)(C)C
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCOP(=O)(O)OCC[N](C)(C)C

IUPAC InChI

InChI=1S/C19H43NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-23-25(21,22)24-19-17-20(2,3)4/h5-19H2,1-4H3,(H,21,22)

IUPAC InChI key

JOPCRKJIQSCIFM-UHFFFAOYSA-N
PQJ

wwPDB Information

Atom count

68 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned