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- ChemComp-PCK: (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: PCK
NameName: (7R,18S,19R)-18,19-dibromo-7-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-P
Synonyms: TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE

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Chemical information

Composition
Formula: C44H85Br4NO8P / Number of atoms: 143 / Formula weight: 1106.737 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PCK
History
Create componentJun 30, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)OCC(OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O
CACTVS 3.341CCCCCCCC[CH](Br)[CH](Br)CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCC(C(CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br)Br)Br

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C44H84Br4NO8P/c1-6-8-10-12-16-22-28-39(45)41(47)30-24-18-14-20-26-32-43(50)54-36-38(37-56-58(52,53)55-35-34-49(3,4)5)57-44(51)33-27-21-15-19-25-31-42(48)40(46)29-23-17-13-11-9-7-2/h38-42H,6-37H2,1-5H3/p+1/t38-,39-,40+,41+,42+/m1/s1

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InChIKey

InChI 1.03YUUHMVDKYQRXLY-LPAYBXTFSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(4R,7R,18S,19R)-18,19-dibromo-7-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.02-[[(2R)-2,3-bis[[(9S,10S)-9,10-dibromooctadecanoyl]oxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 1 items

PDB-2hg9:
Reaction centre from Rhodobacter sphaeroides strain R-26.1 complexed with tetrabrominated phosphatidylcholine

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