Chemical Components in the PDB

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PEE : Summary

Code

PEE

One-letter code

X

Molecule name

1,2-dioleoyl-sn-glycero-3-phosphoethanolamine

Synonyms

DOPE

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate

Formula

C41 H78 N O8 P

Formal charge

0

Molecular weight

744.034 Da

SMILES

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

IUPAC InChI

InChI=1S/C41H78NO8P/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/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1

IUPAC InChI key

MWRBNPKJOOWZPW-NYVOMTAGSA-N
PEE

wwPDB Information

Atom count

129 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

Yes

Standard parent

PEE

Defined at

1999-07-08

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned