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- ChemComp-N57: (2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: N57
NameName: (2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside

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Chemical information

Composition
Formula: C24H49NO8 / Number of atoms: 82 / Formula weight: 479.648 / Formal charge: 0
Others

5vcj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VCJ
History
Create componentMay 3, 2019
Initial releaseMay 15, 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

ACDLabs 12.01CCCCCCCCCCCCCCC(C(O)C(COC1OC(CO)C(O)C(C1O)O)N)O
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)N)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O)O

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InChI

InChI 1.03InChI=1S/C24H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(27)20(28)17(25)16-32-24-23(31)22(30)21(29)19(15-26)33-24/h17-24,26-31H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1

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InChIKey

InChI 1.03CBKONJDETAETLR-MKQNOXKVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside
OpenEye OEToolkits 2.0.7(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{R})-2-azanyl-3,4-bis(oxidanyl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-5vcj:
Structure of alpha-galactosylphytosphingosine bound by CD1d and in complex with the Va14Vb8.2 TCR

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