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

Submission ID: 61S
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₇H₁₂N₁O₂
  Fragment probability: 0.53
  Fragment mass: 113.15720000000002
  Fragment main chain atoms: [28, 35, 29, 1]
  Fragment all atoms: [28, 26, 65, 18, 62, 63, 31, 34, 35, 29, 2, 3, 39, 40, 41, 42, 43, 44, 1, 36, 37, 38]
  

• C₅H₅N₁O₃
  Fragment probability: 0.50
  Fragment mass: 110.09060000000001
  Fragment main chain atoms: [28, 26, 31, 27]
  Fragment all atoms: [28, 34, 35, 26, 65, 18, 62, 63, 12, 54, 55, 31, 27, 33]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [1, 29, 2]
  Fragment all atoms: [1, 36, 37, 38, 29, 3, 42, 43, 44, 35, 2, 39, 40, 41]
  

• C₉H₁₄N₁O₃
  Fragment probability: 0.53
  Fragment mass: 167.2045
  Fragment main chain atoms: [1, 29, 35, 28, 26, 31, 27]
  Fragment all atoms: [1, 36, 37, 38, 29, 2, 3, 39, 40, 41, 42, 43, 44, 35, 28, 34, 26, 65, 18, 62, 63, 12, 54, 55, 31, 27, 33]
  

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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