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- ChemComp-WU7: (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,... -

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Basic information

EntryDatabase: PDB chemical components / ID: WU7
NameName: (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium
Synonyms: N-oleoylsphingosine-1-phosphocholine; C18:1 Sphingomyelin

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Chemical information

Composition
Formula: C41H82N2O6P / Number of atoms: 132 / Formula weight: 730.073 / Formal charge: 1
Others

7koz

Type: non-polymer / PDB classification: HETAIN / Three letter code: WU7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KOZ
History
Create componentNov 13, 2020
Modify synonymsNov 20, 2020
Initial releaseMay 5, 2021
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 12.01C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=O
CACTVS 3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40-/m0/s1

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InChIKey

InChI 1.03NBEADXWAAWCCDG-MIWXFSMVSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium
OpenEye OEToolkits 2.0.7trimethyl-[2-[[(~{E},2~{S},3~{S})-2-[[(~{Z})-octadec-9-enoyl]amino]-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

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PDB entries

Showing all 1 items

PDB-7koz:
CD1a-36:2 SM binary complex

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