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

Submission ID: 74G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.25

List of identified carbohydrate fragments:

• C₈H₁₆N₂O₃
  Fragment probability: 0.61
  Fragment mass: 190.23940000000002
  Fragment main chain atoms: [18, 48, 20, 22, 50, 23, 21, 49, 19]
  Fragment all atoms: [18, 78, 79, 15, 73, 74, 39, 48, 20, 82, 83, 22, 86, 87, 50, 23, 88, 89, 21, 84, 85, 49, 19, 80, 81, 16, 75, 76, 40]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [18, 48, 20]
  Fragment all atoms: [18, 78, 79, 15, 73, 74, 39, 48, 20, 82, 83, 22, 86, 87, 50]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [18, 48, 20, 22, 50, 23, 21]
  Fragment all atoms: [18, 78, 79, 15, 73, 74, 39, 48, 20, 82, 83, 22, 86, 87, 50, 23, 88, 89, 21, 84, 85, 49]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [19, 49, 21, 23, 50, 22, 20]
  Fragment all atoms: [19, 80, 81, 16, 75, 76, 40, 49, 21, 84, 85, 23, 88, 89, 50, 22, 86, 87, 20, 82, 83, 48]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [19, 49, 21]
  Fragment all atoms: [19, 80, 81, 16, 75, 76, 40, 49, 21, 84, 85, 23, 88, 89, 50]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [20, 22, 50, 23, 21]
  Fragment all atoms: [20, 82, 83, 48, 22, 86, 87, 50, 23, 88, 89, 21, 84, 85, 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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