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

Submission ID: KNI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.43
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₁₀H₁₀N₃O₅
  Fragment probability: 0.43
  Fragment mass: 228.20150000000004
  Fragment main chain atoms: [17, 28, 35, 25, 30, 36, 24, 29, 32]
  Fragment all atoms: [17, 72, 73, 44, 28, 39, 35, 25, 81, 18, 74, 75, 30, 41, 36, 24, 80, 15, 69, 70, 21, 29, 83, 40, 87, 32, 43, 38]
  

• C₄H₉N₁
  Fragment probability: 0.39
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [1, 33, 2]
  Fragment all atoms: [1, 47, 48, 49, 33, 3, 53, 54, 55, 37, 2, 50, 51, 52]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [1, 33]
  Fragment all atoms: [1, 47, 48, 49, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [2, 33]
  Fragment all atoms: [2, 50, 51, 52, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [3, 33]
  Fragment all atoms: [3, 53, 54, 55, 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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