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

Submission ID: SZH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [7, 6]
  Fragment all atoms: [7, 43, 44, 26, 6, 42]
  

• C₇H₉N₁O₂
  Fragment probability: 0.43
  Fragment mass: 83.08840000000001
  Fragment main chain atoms: [8, 25, 12]
  Fragment all atoms: [8, 45, 46, 10, 47, 5, 2, 40, 41, 33, 34, 35, 25, 12, 11, 48, 13, 18, 19]
  

• C₅H₁₀O₁
  Fragment probability: 0.60
  Fragment mass: 72.1054
  Fragment main chain atoms: [8, 10, 2]
  Fragment all atoms: [8, 45, 46, 25, 10, 47, 5, 40, 41, 3, 36, 37, 2, 33, 34, 35]
  

• C₃H₁N₁O₂
  Fragment probability: 0.36
  Fragment mass: 84.05340000000001
  Fragment main chain atoms: [12, 11, 13]
  Fragment all atoms: [12, 19, 25, 11, 48, 18, 13]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [1, 9]
  Fragment all atoms: [1, 30, 31, 32, 9]
  

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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