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- ChemComp-QOD: (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: QOD
NameName: (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide

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Chemical information

Composition
Formula: C40H79NO9 / Number of atoms: 129 / Formula weight: 718.057 / Formal charge: 0
Others

6v3l
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QOD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V3L
History
Create componentDec 2, 2019
Initial releaseNov 10, 2021
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(C(NC(=O)CC(CCCCCCCCCCCCCC)O)C(CCCCCCCCCCCC(C)C)O)OC1OC(C(C(C1O)O)O)CO
CACTVS 3.385CCCCCCCCCCCCCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCC(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC(CC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCC(C)C)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-32(43)28-36(45)41-33(30-49-40-39(48)38(47)37(46)35(29-42)50-40)34(44)27-24-21-18-15-12-13-16-19-22-25-31(2)3/h31-35,37-40,42-44,46-48H,4-30H2,1-3H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1

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InChIKey

InChI 1.03OXDHWVALGDXDDK-OGMOURDSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
OpenEye OEToolkits 2.0.7(3~{R})-~{N}-[(2~{S},3~{R})-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-15-methyl-3-oxidanyl-hexadecan-2-yl]-3-oxidanyl-heptadecanamide

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PDB entries

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PDB-7m72:
MHC-like protein complex structure

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