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- ChemComp-PEW: (1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: PEW
NameName: (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
Commentphospholipid*YM

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Chemical information

Composition
Formula: C39H76Br2NO8P / Number of atoms: 127 / Formula weight: 877.804 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PEW
History
Create componentJul 6, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DQMAEWCVUIFGMB-BOALQFNTSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2hit:
Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with dibrominated phosphatidylethanolamine

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