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

Submission ID: 38X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.60
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 87.0969
  Fragment main chain atoms: [21, 22, 1]
  Fragment all atoms: [21, 81, 82, 42, 92, 22, 83, 34, 32, 86, 43, 1, 47, 48, 49]
  

• C₁₅H₁₈N₃O₅
  Fragment probability: 0.42
  Fragment mass: 294.32550000000003
  Fragment main chain atoms: [21, 22, 34, 32, 40, 37, 33, 41, 35, 24, 39, 36]
  Fragment all atoms: [21, 81, 82, 42, 92, 22, 83, 1, 47, 48, 49, 34, 43, 32, 86, 17, 74, 75, 25, 85, 40, 37, 46, 33, 87, 19, 78, 79, 27, 41, 35, 44, 24, 84, 3, 53, 54, 55, 39, 36, 45]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 95.0991
  Fragment main chain atoms: [3, 24, 39, 36]
  Fragment all atoms: [3, 53, 54, 55, 24, 84, 35, 44, 41, 39, 36, 45]
  

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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