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

Submission ID: INJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₅H₁₁N₁O₄
  Fragment probability: 0.77
  Fragment mass: 133.14530000000002
  Fragment main chain atoms: [7, 10, 11, 9]
  Fragment all atoms: [7, 40, 41, 18, 46, 10, 43, 20, 48, 11, 44, 21, 49, 9, 42, 6, 38, 39, 15, 19, 47]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [7, 10]
  Fragment all atoms: [7, 40, 41, 18, 46, 10, 43, 20, 48]
  

• C₅H₁₁O₄
  Fragment probability: 0.85
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [7, 10, 11]
  Fragment all atoms: [7, 40, 41, 18, 46, 10, 43, 20, 48, 11, 44, 9, 42, 6, 38, 39, 19, 47, 21, 49]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 85.1042
  Fragment main chain atoms: [9, 11]
  Fragment all atoms: [9, 42, 6, 38, 39, 15, 19, 47, 11, 44, 21, 49]
  

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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