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

Submission ID: 4KJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₁₀N₄O₂
  Fragment probability: 0.39
  Fragment mass: 215.20929999999996
  Fragment main chain atoms: [7, 6, 4, 3, 5, 11, 8, 12, 1]
  Fragment all atoms: [7, 13, 14, 31, 6, 27, 9, 4, 24, 25, 3, 22, 23, 5, 26, 11, 8, 10, 12, 1, 16, 17, 18]
  

• C₇H₁₀N₄O₃
  Fragment probability: 0.44
  Fragment mass: 230.24369999999996
  Fragment main chain atoms: [7, 6, 4, 3, 5, 11, 8, 12, 15, 2]
  Fragment all atoms: [7, 13, 14, 31, 6, 27, 9, 4, 24, 25, 3, 22, 23, 5, 26, 11, 8, 10, 12, 15, 2, 19, 20, 21]
  

• C₆H₇N₂O₂
  Fragment probability: 0.39
  Fragment mass: 170.16879999999998
  Fragment main chain atoms: [7, 6, 4, 3, 5, 11, 8]
  Fragment all atoms: [7, 13, 14, 31, 6, 27, 9, 4, 24, 25, 3, 22, 23, 5, 26, 11, 8]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 115.11359999999999
  Fragment main chain atoms: [2, 15, 12, 8]
  Fragment all atoms: [2, 19, 20, 21, 15, 12, 8]
  

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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