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- ChemComp-PS2: O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-(PALMITOYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: PS2
NameName: O-[{[(2R)-2-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-3-(palmitoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine
Synonyms: DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM SALT)
Commentphospholipid*YM

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Chemical information

Composition
Formula: C40H76Br2NO10P / Number of atoms: 130 / Formula weight: 921.814 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PS2
History
Create componentJul 7, 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 10.04O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC(Br)C(Br)CCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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](N)C(O)=O)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](C(=O)O)N)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br

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InChI

InChI 1.03InChI=1S/C40H76Br2NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-37(43)40(46)47)53-39(45)30-26-22-18-20-24-28-36(42)35(41)27-23-19-10-8-6-4-2/h34-37H,3-33,43H2,1-2H3,(H,46,47)(H,48,49)/t34-,35+,36+,37+/m1/s1

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InChIKey

InChI 1.03HQCXPRBKTHCWQI-HQPLKVBUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04O-[(S)-{[(2R)-2-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-3-(hexadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-[[(2R)-2-[(9S,10S)-9,10-dibromooctadecanoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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PDB entries

Showing all 1 items

PDB-2hj6:
Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with dibrominated phosphatidylserine

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