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

Submission ID: MY5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.61
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₉H₁₁N₃O₆
  Fragment probability: 0.55
  Fragment mass: 260.2234000000001
  Fragment main chain atoms: [14, 9, 20, 13, 7, 12, 16, 19, 10, 1]
  Fragment all atoms: [14, 23, 24, 48, 9, 39, 40, 20, 13, 22, 7, 35, 36, 12, 42, 21, 47, 16, 26, 19, 10, 41, 15, 25, 18, 1, 27, 28, 29]
  

• C₆H₇N₂O₅
  Fragment probability: 0.61
  Fragment mass: 189.14570000000006
  Fragment main chain atoms: [14, 9, 20, 13, 7, 12, 16]
  Fragment all atoms: [14, 23, 24, 48, 9, 39, 40, 20, 13, 22, 7, 35, 36, 12, 42, 21, 47, 16, 26, 19]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 113.11430000000001
  Fragment main chain atoms: [1, 10, 19, 16]
  Fragment all atoms: [1, 27, 28, 29, 10, 41, 15, 25, 18, 19, 16, 26]
  

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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