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- ChemComp-HWP: [(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: HWP
NameName: [(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms: N-Palmitoylsphingomyelin

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Chemical information

Composition
Formula: C39H79N2O6P / Number of atoms: 127 / Formula weight: 703.028 / Formal charge: 0
Others

7fdv

Type: non-polymer / PDB classification: HETAIN / Three letter code: HWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FDV
History
Create componentMay 27, 2022
Initial releaseJun 22, 2022
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 3.385CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=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/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1

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InChIKey

InChI 1.03RWKUXQNLWDTSLO-GWQJGLRPSA-N

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PDB entries

Showing all 3 items

PDB-7fdv:
Cryo-EM structure of the human cholesterol transporter ABCG1 in complex with cholesterol

PDB-8sjx:
Structure of lens aquaporin-0 array in sphingomyelin/cholesterol bilayer (2SM:1Chol)

PDB-8sjy:
Structure of lens aquaporin-0 array in sphingomyelin/cholesterol bilayer (1SM:2Chol)

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