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- ChemComp-3LY: [(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-en... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LY
NameName: [(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate

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Chemical information

Composition
Formula: C39H80N2O6P / Number of atoms: 128 / Formula weight: 704.036 / Formal charge: 1
Others

7rbb
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3LY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RBB
History
Create componentJul 6, 2021
Initial releaseSep 20, 2023
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[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)/C=C\CCCCCCCCCCCCC
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)/p+1/b32-30-/t37-,38+/m1/s1

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InChIKey

InChI 1.03RWKUXQNLWDTSLO-OPXWDTKOSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7R)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphatetracosan-1-aminium
OpenEye OEToolkits 2.0.72-[[(~{Z},2~{R},3~{S})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

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PDB entries

Showing all 1 items

PDB-8glf:
Crystal Structure of Human CD1b in Complex with Sphingomyelin C34:2

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