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- ChemComp-LSC: (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: LSC
NameName: (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide

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Chemical information

Composition
Formula: C26H53NO7P / Number of atoms: 88 / Formula weight: 522.675 / Formal charge: 1
Others

3tzv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LSC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TZV
History
Create componentOct 14, 2011
External linksUniChem / ChemSpider / Nikkaji / 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 12.01O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
CACTVS 3.370CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.7.2CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.7.2CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O

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InChI

InChI 1.03InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1

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InChIKey

InChI 1.03YAMUFBLWGFFICM-ZOGNMOHXSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
OpenEye OEToolkits 1.7.2trimethyl-[2-[[(2R)-3-[(E)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

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PDB entries

Showing all 3 items

PDB-3tzv:
Crystal structure of an iNKT TCR in complex with CD1d-lysophosphatidylcholine

PDB-3u0p:
Crystal structure of human CD1d-lysophosphatidylcholine

PDB-7xz5:
GPR119-Gs-LPC complex

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