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

Submission ID: D2U
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₉H₁₀N₂O₃
  Fragment probability: 0.40
  Fragment mass: 199.1835
  Fragment main chain atoms: [36, 32, 38, 34, 33, 39, 3]
  Fragment all atoms: [36, 43, 42, 78, 32, 74, 21, 71, 72, 29, 38, 34, 40, 33, 75, 20, 69, 70, 25, 39, 3, 50, 51, 52]
  

• C₉H₇N₂O₄
  Fragment probability: 0.38
  Fragment mass: 209.20149999999995
  Fragment main chain atoms: [36, 32, 38, 34, 33, 39, 35]
  Fragment all atoms: [36, 43, 42, 78, 32, 74, 21, 71, 72, 29, 38, 34, 40, 33, 75, 20, 69, 70, 25, 39, 35, 41]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 80.0878
  Fragment main chain atoms: [3, 39, 35]
  Fragment all atoms: [3, 50, 51, 52, 39, 35, 41]
  

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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