Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PEW : Summary

Code

PEW

One-letter code

X

Molecule name

(1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANOATE

Synonyms

DIBROMINATED PHOSPHATIDYLETHANOLAMINE
1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9S,10S)-9,10-dibromooctadecanoate
OpenEye OEToolkits 1.5.0 [(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-hexadecanoyloxy-propan-2-yl] (9S,10S)-9,10-dibromooctadecanoate

Formula

C39 H76 Br2 N O8 P

Formal charge

0

Molecular weight

877.804 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OC(COP(=O)(OCCN)O)COC(=O)CCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br

IUPAC InChI

InChI=1S/C39H76Br2NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(43)47-33-35(34-49-51(45,46)48-32-31-42)50-39(44)30-26-22-18-20-24-28-37(41)36(40)27-23-19-10-8-6-4-2/h35-37H,3-34,42H2,1-2H3,(H,45,46)/t35-,36+,37+/m1/s1

IUPAC InChI key

DQMAEWCVUIFGMB-BOALQFNTSA-N
PEW

wwPDB Information

Atom count

127 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned