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

Submission ID: 39S
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [21, 10, 7, 17, 27]
  Fragment all atoms: [21, 41, 42, 84, 10, 65, 66, 7, 59, 60, 17, 73, 35, 27, 48, 47, 86]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [26, 16, 5, 8, 19, 35, 17, 27]
  Fragment all atoms: [26, 46, 45, 85, 16, 72, 34, 5, 55, 56, 8, 61, 62, 19, 39, 35, 17, 73, 7, 59, 60, 10, 65, 66, 27, 48, 47, 86]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [26, 16, 34, 20, 9, 6, 18, 28]
  Fragment all atoms: [26, 46, 45, 85, 16, 72, 5, 55, 56, 8, 61, 62, 34, 20, 40, 9, 63, 64, 6, 57, 58, 18, 74, 36, 28, 50, 49, 87]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [28, 18, 36, 24]
  Fragment all atoms: [28, 50, 49, 87, 18, 74, 6, 57, 58, 9, 63, 64, 36, 24, 43]
  

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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