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

Submission ID: 0IU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.54
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₈H₁₁N₂O₁
  Fragment probability: 0.36
  Fragment mass: 182.19929999999997
  Fragment main chain atoms: [3, 23, 39, 20, 31, 38, 4]
  Fragment all atoms: [3, 52, 53, 54, 23, 88, 25, 14, 15, 74, 75, 39, 20, 84, 85, 31, 42, 38, 4, 55, 56, 57]
  

• C₈H₁₁N₂O₁
  Fragment probability: 0.36
  Fragment mass: 182.19929999999997
  Fragment main chain atoms: [3, 23, 39, 20, 31, 38, 5]
  Fragment all atoms: [3, 52, 53, 54, 23, 88, 25, 14, 15, 74, 75, 39, 20, 84, 85, 31, 42, 38, 5, 58, 59, 60]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 68.0969
  Fragment main chain atoms: [29, 32]
  Fragment all atoms: [29, 92, 16, 76, 77, 22, 87, 40, 97, 32, 93, 28, 91, 17, 78, 79, 37, 43, 98]
  

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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