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

Submission ID: HWG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.60
• Compound probability: 0.34

List of identified carbohydrate fragments:

• C₄H₉N₁
  Fragment probability: 0.39
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [4, 23, 5]
  Fragment all atoms: [4, 39, 40, 41, 23, 6, 45, 46, 47, 25, 5, 42, 43, 44]
  

• C₅H₉N₂O₁
  Fragment probability: 0.46
  Fragment mass: 138.1667
  Fragment main chain atoms: [4, 23, 25, 24, 21]
  Fragment all atoms: [4, 39, 40, 41, 23, 5, 6, 42, 43, 44, 45, 46, 47, 25, 24, 21, 26]
  

• C₅H₉N₁O₁
  Fragment probability: 0.50
  Fragment mass: 110.1566
  Fragment main chain atoms: [4, 23, 25, 22]
  Fragment all atoms: [4, 39, 40, 41, 23, 5, 6, 42, 43, 44, 45, 46, 47, 25, 22, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [4, 23]
  Fragment all atoms: [4, 39, 40, 41, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [5, 23]
  Fragment all atoms: [5, 42, 43, 44, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [6, 23]
  Fragment all atoms: [6, 45, 46, 47, 23]
  

• C₂N₂O₂
  Fragment probability: 0.60
  Fragment mass: 103.0815
  Fragment main chain atoms: [21, 24, 25, 22]
  Fragment all atoms: [21, 26, 24, 25, 22, 27]
  

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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