• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: PUG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₅H₁₁N₁O₄
  Fragment probability: 0.77
  Fragment mass: 132.1374
  Fragment main chain atoms: [2, 4, 6, 3]
  Fragment all atoms: [2, 24, 25, 15, 32, 4, 27, 17, 34, 6, 28, 18, 35, 3, 26, 1, 22, 23, 14, 16, 33]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [2, 4]
  Fragment all atoms: [2, 24, 25, 15, 32, 4, 27, 17, 34]
  

• C₅H₁₁O₄
  Fragment probability: 0.85
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [2, 4, 6]
  Fragment all atoms: [2, 24, 25, 15, 32, 4, 27, 17, 34, 6, 28, 3, 26, 1, 22, 23, 16, 33, 18, 35]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [3, 6]
  Fragment all atoms: [3, 26, 1, 22, 23, 14, 16, 33, 6, 28, 18, 35]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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