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

Submission ID: 6FY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.95

List of identified carbohydrate fragments:

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 160.1475
  Fragment main chain atoms: [8, 5, 12, 9, 7, 2, 1]
  Fragment all atoms: [8, 13, 14, 37, 5, 30, 31, 12, 9, 15, 7, 33, 19, 2, 24, 25, 1, 21, 22, 23]
  

• C₃H₃N₁O₃
  Fragment probability: 0.81
  Fragment mass: 115.08720000000001
  Fragment main chain atoms: [8, 5, 12, 9]
  Fragment all atoms: [8, 13, 14, 37, 5, 30, 31, 12, 9, 15]
  

• C₈H₁₂N₂O₄
  Fragment probability: 0.56
  Fragment mass: 221.14720000000003
  Fragment main chain atoms: [10, 6, 3, 4, 20, 19, 7, 9]
  Fragment all atoms: [10, 16, 17, 38, 6, 32, 11, 3, 26, 27, 4, 28, 29, 20, 19, 7, 33, 2, 24, 25, 1, 21, 22, 23, 9, 15, 12]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 86.08899999999998
  Fragment main chain atoms: [1, 2, 7, 9]
  Fragment all atoms: [1, 21, 22, 23, 2, 24, 25, 7, 33, 19, 9, 15, 12]
  

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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