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- ChemComp-PGK: (1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PGK
NameName: (1R)-2-{[{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl
Synonyms: DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)]
Commentphospholipid*YM

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Chemical information

Composition
Formula: C40H77Br2O10P / Number of atoms: 130 / Formula weight: 908.815 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PGK
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)(OCC(O)CO)O)COC(=O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C40H77Br2O10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-39(45)49-33-36(34-51-53(47,48)50-32-35(44)31-43)52-40(46)30-26-22-18-20-24-28-38(42)37(41)27-23-19-10-8-6-4-2/h35-38,43-44H,3-34H2,1-2H3,(H,47,48)/t35-,36-,37+,38+/m1/s1

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InChIKey

InChI 1.03SZYLEOPJERUXOZ-RNATXAOGSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2hhk:
Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with dibrominated phosphatidylglycerol

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