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- ChemComp-FO4: sphingomyelin -

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Basic information

EntryDatabase: PDB chemical components / ID: FO4
NameName: sphingomyelin

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Chemical information

Composition
Formula: C47H94N2O6P / Number of atoms: 150 / Formula weight: 814.233 / Formal charge: 0
Others

6cyw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FO4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CYW
History
Create componentApr 10, 2018
Initial releaseApr 10, 2019
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

CACTVS 3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC=CC(C(COP(=O)([OH-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([OH-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C47H93N2O6P/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/h20-21,38,40,45-46,50,52H,6-19,22-37,39,41-44H2,1-5H3/q-1/p+1/b21-20-,40-38+/t45-,46+/m0/s1

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InChIKey

InChI 1.03NHYQHBPEJLFFSO-QYKFWSDSSA-O

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PDB entries

Showing all 5 items

PDB-6cyw:
Structure of sphingomyelin in complex with mouse CD1d

PDB-7kp1:
CD1a-42:2 SM binary complex

PDB-8sgb:
Crystal Structure of CD1d-lipid complexed with Beta-2-Microglobulin, TCR Alpha-Chain and TCR Beta-Chain

PDB-8sos:
Human CD1d presenting sphingomyelin C24:1 in complex with VHH nanobody 1D17

PDB-9cc2:
Cryo-EM structure of mouse PI(4,5)P2-bound TRPML1 channel at 2.46 Angstrom resolution

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