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

Submission ID: NWM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.75
• Compound probability: 0.49

List of identified carbohydrate fragments:

• C₂H₄N₁O₁
  Fragment probability: 0.60
  Fragment mass: 86.09230000000001
  Fragment main chain atoms: [21, 33, 7]
  Fragment all atoms: [21, 84, 34, 33, 7, 60, 61, 62]
  

• C₇H₉O₁
  Fragment probability: 0.39
  Fragment mass: 70.08959999999999
  Fragment main chain atoms: [19, 39, 20]
  Fragment all atoms: [19, 80, 81, 17, 76, 77, 29, 89, 39, 20, 82, 83, 27, 12, 13, 68, 69]
  

• C₉H₁₅O₃
  Fragment probability: 0.58
  Fragment mass: 112.1262
  Fragment main chain atoms: [19, 17, 29, 41, 30]
  Fragment all atoms: [19, 80, 81, 39, 17, 76, 77, 29, 89, 25, 88, 5, 31, 54, 55, 56, 90, 41, 30, 8, 63, 64, 1, 42, 43, 44, 37]
  

• C₁₃H₁₉O₃
  Fragment probability: 0.48
  Fragment mass: 138.16340000000002
  Fragment main chain atoms: [20, 39, 19, 17, 29, 41, 30]
  Fragment all atoms: [20, 82, 83, 27, 12, 13, 68, 69, 39, 19, 80, 81, 17, 76, 77, 29, 89, 25, 88, 5, 31, 54, 55, 56, 90, 41, 30, 8, 63, 64, 1, 42, 43, 44, 37]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 73.0704
  Fragment main chain atoms: [30, 8, 1]
  Fragment all atoms: [30, 41, 37, 8, 63, 64, 1, 42, 43, 44]
  

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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