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

Submission ID: 8QN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [9, 10, 13, 28, 6]
  Fragment all atoms: [9, 41, 22, 49, 10, 42, 23, 50, 13, 43, 20, 28, 6, 39, 2, 34, 35, 27]
  

• C₄H₄N₁O₃
  Fragment probability: 0.56
  Fragment mass: 180.07559999999998
  Fragment main chain atoms: [2, 27, 30, 29, 14]
  Fragment all atoms: [2, 34, 35, 27, 30, 29, 14, 7, 40, 5, 38, 15, 24]
  

• C₅H₈N₁O₄
  Fragment probability: 0.73
  Fragment mass: 241.13530000000006
  Fragment main chain atoms: [2, 27, 30, 29, 14, 7, 5, 1]
  Fragment all atoms: [2, 34, 35, 27, 30, 29, 14, 24, 7, 40, 15, 5, 38, 21, 48, 1, 31, 32, 33]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 118.11090000000002
  Fragment main chain atoms: [14, 7, 5, 1]
  Fragment all atoms: [14, 24, 29, 7, 40, 15, 5, 38, 21, 48, 1, 31, 32, 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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