Chemical Components in the PDB

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3PE : Summary

Code

3PE

One-letter code

X

Molecule name

1,2-Distearoyl-sn-glycerophosphoethanolamine

Synonyms

3-SN-PHOSPHATIDYLETHANOLAMINE
1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(octadecanoyloxy)propyl octadecanoate
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-octadecanoyloxy-propyl] octadecanoate

Formula

C41 H82 N O8 P

Formal charge

0

Molecular weight

748.065 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

IUPAC InChI key

LVNGJLRDBYCPGB-LDLOPFEMSA-N
3PE

wwPDB Information

Atom count

133 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-09

Last modified at

2021-05-26

Status

Released

Obsoleted

Not Assigned