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

Submission ID: 2R1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₆N₁O₂
  Fragment probability: 0.38
  Fragment mass: 143.1402
  Fragment main chain atoms: [3, 4, 11]
  Fragment all atoms: [3, 1, 5, 12, 13, 8, 19, 6, 7, 4, 16, 2, 14, 15, 11]
  

• C₆H₇N₁O₄
  Fragment probability: 0.58
  Fragment mass: 145.1131
  Fragment main chain atoms: [1, 3, 5, 6]
  Fragment all atoms: [1, 12, 13, 8, 19, 3, 4, 16, 2, 14, 15, 11, 5, 7, 6, 10, 9, 20]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 84.0963
  Fragment main chain atoms: [1, 3]
  Fragment all atoms: [1, 12, 13, 8, 19, 3]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 129.0906
  Fragment main chain atoms: [1, 3, 5]
  Fragment all atoms: [1, 12, 13, 8, 19, 3, 4, 16, 2, 14, 15, 11, 5]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 69.03880000000001
  Fragment main chain atoms: [6, 5]
  Fragment all atoms: [6, 10, 9, 20, 5]
  

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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