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- ChemComp-M2R: [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azany... -

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Basic information

EntryDatabase: PDB chemical components / ID: M2R
NameName: [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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Chemical information

Composition
Formula: C44H81NO8P / Number of atoms: 135 / Formula weight: 783.09 / Formal charge: 1
Others

7u9d

Type: non-polymer / PDB classification: HETAIN / Three letter code: M2R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U9D
History
Create componentMar 11, 2022
Initial releaseApr 12, 2023
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / SureChEMBL / 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)CCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C/C=C\C\C=C/CCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

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InChI

InChI 1.03InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/p+1/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1

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InChIKey

InChI 1.03IIZPXYDJLKNOIY-JXPKJXOSSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7R,13Z,16Z,19Z,22Z)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphaoctacosa-13,16,19,22-tetraen-1-aminium
OpenEye OEToolkits 2.0.72-[[(2~{R})-3-hexadecanoyloxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 1 items

PDB-7u9d:
Crystal Structure of Human Phosphatidylcholine Transfer Protein in Complex with PC(16:0/20:4)

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