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

Submission ID: 3ON
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₅H₈O₁
  Fragment probability: 0.50
  Fragment mass: 71.09750000000001
  Fragment main chain atoms: [22, 26, 4]
  Fragment all atoms: [22, 70, 71, 31, 73, 26, 17, 63, 11, 57, 4, 42, 43, 44]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 84.1161
  Fragment main chain atoms: [22, 26, 17]
  Fragment all atoms: [22, 70, 71, 31, 73, 26, 4, 42, 43, 44, 17, 63, 11, 57, 15, 61]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 71.09750000000001
  Fragment main chain atoms: [22, 26]
  Fragment all atoms: [22, 70, 71, 31, 73, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [1, 23]
  Fragment all atoms: [1, 33, 34, 35, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 36, 37, 38, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 25]
  Fragment all atoms: [3, 39, 40, 41, 25]
  

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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