Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TJR : Summary

Code

TJR

One-letter code

X

Molecule name

[(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate

Formula

C21 H43 O7 P

Formal charge

0

Molecular weight

438.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/t20-/m1/s1

IUPAC InChI key

LAYXSTYJRSVXIH-HXUWFJFHSA-N
TJR

wwPDB Information

Atom count

72 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-25

Last modified at

2024-04-05

Status

Released

Obsoleted

Not Assigned