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- ChemComp-BJR: (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9... -

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Basic information

EntryDatabase: PDB chemical components / ID: BJR
NameName: (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium

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Chemical information

Composition
Formula: C42H85NO8P / Number of atoms: 137 / Formula weight: 763.1 / Formal charge: 1
Others

6jdm
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JDM
History
Create componentFeb 7, 2019
Other modificationFeb 7, 2019
Initial releaseApr 27, 2022
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 12.01O(C(COP(=O)(O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCC)=O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1

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InChIKey

InChI 1.03PZNPLUBHRSSFHT-RRHRGVEJSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
OpenEye OEToolkits 2.0.62-[[(2~{R})-3-hexadecanoyloxy-2-octadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

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PDB-7wld:
Cryo-EM structure of the human glycosylphosphatidylinositol transamidase complex at 2.53 Angstrom resolution

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