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

Submission ID: 0YQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₅H₆N₂O₄
  Fragment probability: 1.00
  Fragment mass: 144.1052
  Fragment main chain atoms: [13, 12, 14, 33, 16]
  Fragment all atoms: [13, 47, 30, 56, 12, 46, 29, 55, 14, 48, 15, 31, 19, 33, 16, 49, 22]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 160.1277
  Fragment main chain atoms: [10, 6, 21, 7, 11]
  Fragment all atoms: [10, 26, 25, 53, 6, 42, 43, 21, 7, 44, 45, 11, 28, 27, 54]
  

• C₇H₉N₃O₄
  Fragment probability: 0.50
  Fragment mass: 242.2313
  Fragment main chain atoms: [10, 6, 21, 5, 9, 18, 2, 3, 19, 15]
  Fragment all atoms: [10, 26, 25, 53, 6, 42, 43, 21, 5, 40, 41, 9, 24, 18, 2, 35, 36, 3, 37, 38, 19, 15, 31]
  

• C₇H₉N₃O₄
  Fragment probability: 0.50
  Fragment mass: 242.2313
  Fragment main chain atoms: [11, 7, 21, 5, 9, 18, 2, 3, 19, 15]
  Fragment all atoms: [11, 28, 27, 54, 7, 44, 45, 21, 5, 40, 41, 9, 24, 18, 2, 35, 36, 3, 37, 38, 19, 15, 31]
  

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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