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

Submission ID: KBY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.44
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₈H₈N₂O₄
  Fragment probability: 0.44
  Fragment mass: 182.1762
  Fragment main chain atoms: [32, 21, 35, 31, 19, 25, 36, 33]
  Fragment all atoms: [32, 39, 40, 89, 21, 83, 84, 35, 31, 38, 19, 80, 81, 25, 86, 18, 78, 79, 23, 36, 33, 41]
  

• C₃H₇N₁
  Fragment probability: 0.36
  Fragment mass: 57.0941
  Fragment main chain atoms: [1, 22, 2]
  Fragment all atoms: [1, 47, 48, 49, 22, 85, 37, 2, 50, 51, 52]
  

• C₄H₁₀N₁
  Fragment probability: 0.33
  Fragment mass: 72.1285
  Fragment main chain atoms: [1, 22, 37, 6]
  Fragment all atoms: [1, 47, 48, 49, 22, 85, 2, 50, 51, 52, 37, 6, 62, 63, 64]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [3, 34]
  Fragment all atoms: [3, 53, 54, 55, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [4, 34]
  Fragment all atoms: [4, 56, 57, 58, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [5, 34]
  Fragment all atoms: [5, 59, 60, 61, 34]
  

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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