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

Submission ID: BQL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [10, 9, 7, 25, 11]
  Fragment all atoms: [10, 37, 19, 43, 9, 36, 18, 42, 7, 35, 5, 32, 33, 24, 25, 11, 38, 15]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 88.085
  Fragment main chain atoms: [3, 6, 4]
  Fragment all atoms: [3, 29, 16, 6, 34, 13, 4, 30, 31, 23]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 211.10940000000002
  Fragment main chain atoms: [3, 6, 4, 23, 26, 24, 5]
  Fragment all atoms: [3, 29, 16, 6, 34, 13, 4, 30, 31, 23, 26, 24, 5, 32, 33]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 182.0914
  Fragment main chain atoms: [4, 23, 26, 24, 5]
  Fragment all atoms: [4, 30, 31, 6, 34, 3, 29, 13, 23, 26, 24, 5, 32, 33]
  

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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