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- ChemComp-3IY: [(2~{R})-1-dodecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3IY
NameName: [(2~{R})-1-dodecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (8~{Z},11~{Z},14~{Z},24~{Z},27~{Z})-triaconta-8,11,14,24,27-pentaenoate

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Chemical information

Composition
Formula: C50H91NO8P / Number of atoms: 151 / Formula weight: 865.233 / Formal charge: 1
Others

7rbd
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3IY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RBD
History
Create componentJul 6, 2021
Initial releaseSep 20, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC/C=C\C/C=C\CC
CACTVS 3.385CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CCC=CCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CCC=CCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C/C=C\C\C=C/CCCCCCCC\C=C/C\C=C/CC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC/C=C\C/C=C\CC

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InChI

InChI 1.03InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-15-13-11-9-7-2/h8,10,14,16,25-26,28-29,31-32,48H,6-7,9,11-13,15,17-24,27,30,33-47H2,1-5H3/p+1/b10-8-,16-14-,26-25-,29-28-,32-31-/t48-/m1/s1

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InChIKey

InChI 1.03JZJDDTSQGYPVAU-XFFLUJDDSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4R,7R,16Z,19Z,22Z,32Z,35Z)-7-[(dodecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphaoctatriaconta-16,19,22,32,35-pentaen-1-aminium
OpenEye OEToolkits 2.0.72-[[(2~{R})-3-dodecanoyloxy-2-[(8~{Z},11~{Z},14~{Z},24~{Z},27~{Z})-triaconta-8,11,14,24,27-pentaenoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

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PDB-8glh:
Crystal Structure of Human CD1b in Complex with Endogenous PC C40:5

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