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

Submission ID: MGH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₈H₈N₂O₅
  Fragment probability: 0.50
  Fragment mass: 229.16649999999998
  Fragment main chain atoms: [19, 12, 24, 11, 17, 23, 16, 20]
  Fragment all atoms: [19, 27, 28, 54, 12, 48, 49, 24, 11, 46, 47, 17, 25, 23, 16, 51, 9, 43, 44, 15, 20, 29, 30]
  

• C₉H₁₁N₂O₅
  Fragment probability: 0.53
  Fragment mass: 244.20089999999996
  Fragment main chain atoms: [19, 12, 24, 11, 17, 23, 16, 20, 30, 1]
  Fragment all atoms: [19, 27, 28, 54, 12, 48, 49, 24, 11, 46, 47, 17, 25, 23, 16, 51, 9, 43, 44, 15, 20, 29, 30, 1, 31, 32, 33]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [20, 30, 1]
  Fragment all atoms: [20, 16, 51, 9, 43, 44, 23, 29, 30, 1, 31, 32, 33]
  

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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