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

Submission ID: 562
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.87

List of identified carbohydrate fragments:

• C₆H₁₂N₂O₂
  Fragment probability: 0.57
  Fragment mass: 145.17909999999998
  Fragment main chain atoms: [6, 22, 8, 9, 23, 7]
  Fragment all atoms: [6, 34, 35, 4, 30, 31, 17, 22, 8, 38, 39, 9, 40, 41, 23, 7, 36, 37, 5, 32, 33, 18]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [6, 22, 8]
  Fragment all atoms: [6, 34, 35, 4, 30, 31, 17, 22, 8, 38, 39, 9, 40, 41, 23]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [7, 23, 9, 8]
  Fragment all atoms: [7, 36, 37, 5, 32, 33, 18, 23, 9, 40, 41, 8, 38, 39, 22]
  

• C₆H₈N₂O₂
  Fragment probability: 0.43
  Fragment mass: 173.1925
  Fragment main chain atoms: [11, 10, 2, 1, 3, 16, 12]
  Fragment all atoms: [11, 20, 21, 49, 10, 42, 13, 2, 26, 27, 1, 24, 25, 3, 28, 29, 16, 12]
  

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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