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

Submission ID: 3US
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 144.12830000000002
  Fragment main chain atoms: [47, 31, 28, 27, 25]
  Fragment all atoms: [47, 31, 92, 42, 28, 91, 45, 98, 27, 90, 44, 97, 25, 89, 18, 84, 85, 41]
  

• C₃H₇N₁
  Fragment probability: 0.36
  Fragment mass: 57.0941
  Fragment main chain atoms: [1, 21, 2]
  Fragment all atoms: [1, 48, 49, 50, 21, 88, 41, 2, 51, 52, 53]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [4, 33]
  Fragment all atoms: [4, 57, 58, 59, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [5, 33]
  Fragment all atoms: [5, 60, 61, 62, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [6, 33]
  Fragment all atoms: [6, 63, 64, 65, 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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