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

Submission ID: 621
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.91

List of identified carbohydrate fragments:

• C₈H₁₁N₂O₄
  Fragment probability: 0.53
  Fragment mass: 188.18070000000003
  Fragment main chain atoms: [6, 11, 14, 17, 10, 12, 7]
  Fragment all atoms: [6, 37, 38, 18, 47, 11, 43, 16, 14, 23, 17, 10, 42, 4, 33, 34, 8, 41, 12, 21, 7, 39, 40, 19, 48]
  

• C₇H₉N₃O₄
  Fragment probability: 0.50
  Fragment mass: 187.17280000000002
  Fragment main chain atoms: [6, 11, 16, 13, 5, 15, 9, 3]
  Fragment all atoms: [6, 37, 38, 18, 47, 11, 43, 14, 23, 17, 16, 13, 22, 5, 35, 36, 15, 9, 20, 3, 30, 31, 32]
  

• C₁₂H₁₆N₃O₆
  Fragment probability: 0.52
  Fragment mass: 288.2764
  Fragment main chain atoms: [7, 12, 10, 17, 14, 11, 16, 13, 5, 15, 9, 3]
  Fragment all atoms: [7, 39, 40, 19, 48, 12, 21, 10, 42, 4, 33, 34, 8, 41, 17, 14, 23, 11, 43, 6, 37, 38, 18, 47, 16, 13, 22, 5, 35, 36, 15, 9, 20, 3, 30, 31, 32]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [7, 12]
  Fragment all atoms: [7, 39, 40, 19, 48, 12, 10, 42, 4, 33, 34, 17, 21]
  

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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