Chemical Components in the PDB

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82T : Summary

Code

82T

One-letter code

X

Molecule name

[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] octadecanoate

Systematic names

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

Formula

C23 H48 N O7 P

Formal charge

0

Molecular weight

481.603 Da

SMILES

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

IUPAC InChI

InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1

IUPAC InChI key

BBYWOYAFBUOUFP-JOCHJYFZSA-N
82T

wwPDB Information

Atom count

80 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-16

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned