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

Submission ID: A5F
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.38
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₅H₇N₃O₁
  Fragment probability: 0.35
  Fragment mass: 98.1228
  Fragment main chain atoms: [1, 20, 17, 19]
  Fragment all atoms: [1, 28, 29, 30, 20, 2, 31, 32, 33, 21, 17, 44, 22, 19, 26, 23]
  

• C₆H₇N₃O₂
  Fragment probability: 0.37
  Fragment mass: 122.1442
  Fragment main chain atoms: [1, 20, 17, 22, 18]
  Fragment all atoms: [1, 28, 29, 30, 20, 2, 31, 32, 33, 21, 17, 44, 19, 26, 23, 22, 18, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.1127
  Fragment main chain atoms: [2, 20]
  Fragment all atoms: [2, 31, 32, 33, 20]
  

• C₄H₁N₂O₂
  Fragment probability: 0.25
  Fragment mass: 122.14420000000001
  Fragment main chain atoms: [18, 22, 17, 20]
  Fragment all atoms: [18, 25, 22, 17, 44, 19, 26, 23, 20]
  

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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