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

Submission ID: KT3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [23, 13, 10, 19, 28]
  Fragment all atoms: [23, 45, 46, 90, 13, 77, 78, 10, 71, 72, 19, 81, 39, 28, 51, 52, 93]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [27, 18, 8, 11, 21, 39, 19, 28]
  Fragment all atoms: [27, 49, 50, 92, 18, 80, 38, 8, 67, 68, 11, 73, 74, 21, 43, 39, 19, 81, 10, 71, 72, 13, 77, 78, 28, 51, 52, 93]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [27, 18, 38, 22, 12, 9, 20, 29]
  Fragment all atoms: [27, 49, 50, 92, 18, 80, 8, 67, 68, 11, 73, 74, 38, 22, 44, 12, 75, 76, 9, 69, 70, 20, 82, 40, 29, 53, 54, 94]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [29, 20, 40, 25]
  Fragment all atoms: [29, 53, 54, 94, 20, 82, 9, 69, 70, 12, 75, 76, 40, 25, 47]
  

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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