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

Submission ID: 8XP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.33

List of identified carbohydrate fragments:

• C₄H₉N₁
  Fragment probability: 0.39
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [1, 27, 2]
  Fragment all atoms: [1, 34, 35, 36, 27, 3, 40, 41, 42, 30, 2, 37, 38, 39]
  

• C₅H₉N₁O₁
  Fragment probability: 0.50
  Fragment mass: 96.1499
  Fragment main chain atoms: [1, 27, 30, 25]
  Fragment all atoms: [1, 34, 35, 36, 27, 2, 3, 37, 38, 39, 40, 41, 42, 30, 25, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [1, 27]
  Fragment all atoms: [1, 34, 35, 36, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [2, 27]
  Fragment all atoms: [2, 37, 38, 39, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [3, 27]
  Fragment all atoms: [3, 40, 41, 42, 27]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 54.0704
  Fragment main chain atoms: [4, 29, 26]
  Fragment all atoms: [4, 43, 44, 45, 29, 26, 32]
  

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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