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- ChemComp-WUA: (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: WUA
NameName: (4R,7S)-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~-phosphadotriacontan-1-aminium
Synonyms: N-lignoceroylsphingosine-1-phosphocholine; C24 Sphingomyelin

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Chemical information

Composition
Formula: C47H96N2O6P / Number of atoms: 152 / Formula weight: 816.249 / Formal charge: 1
Others

7kp0

Type: non-polymer / PDB classification: HETAIN / Three letter code: WUA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KP0
History
Create componentNov 13, 2020
Modify synonymsNov 20, 2020
Initial releaseMay 5, 2021
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 12.01[N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1

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InChIKey

InChI 1.03QEDPUVGSSDPBMD-ZVBYXNGSSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4R,7S)-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~-phosphadotriacontan-1-aminium
OpenEye OEToolkits 2.0.7trimethyl-[2-[oxidanyl-[(~{E},2~{S},3~{S})-3-oxidanyl-2-(tetracosanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl]azanium

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PDB entries

Showing all 1 items

PDB-7kp0:
CD1a-42:1 SM binary complex

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