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

Submission ID: 2LJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.45

List of identified carbohydrate fragments:

• C₅H₁₁N₁O₄
  Fragment probability: 0.77
  Fragment mass: 133.14530000000002
  Fragment main chain atoms: [5, 7, 9, 6]
  Fragment all atoms: [5, 31, 32, 17, 39, 7, 34, 19, 41, 9, 35, 20, 42, 6, 33, 4, 29, 30, 14, 18, 40]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [5, 7, 9]
  Fragment all atoms: [5, 31, 32, 17, 39, 7, 34, 19, 41, 9, 35, 20, 42]
  

• C₅H₁₀N₁O₃
  Fragment probability: 0.73
  Fragment mass: 85.1042
  Fragment main chain atoms: [6, 9]
  Fragment all atoms: [6, 33, 4, 29, 30, 14, 18, 40, 9, 35, 7, 34, 5, 31, 32, 19, 41, 20, 42]
  

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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