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

Submission ID: HY4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₉H₁₇O₃
  Fragment probability: 0.64
  Fragment mass: 145.17579999999998
  Fragment main chain atoms: [9, 17, 12, 14, 18, 10]
  Fragment all atoms: [9, 40, 41, 7, 36, 37, 4, 30, 31, 17, 12, 46, 47, 14, 50, 13, 48, 49, 19, 18, 10, 42, 43, 8, 38, 39, 5, 32, 33]
  

• C₄H₈O₁
  Fragment probability: 0.62
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [9, 17, 12]
  Fragment all atoms: [9, 40, 41, 7, 36, 37, 4, 30, 31, 17, 12, 46, 47]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [9, 17, 12, 14, 13]
  Fragment all atoms: [9, 40, 41, 7, 36, 37, 4, 30, 31, 17, 12, 46, 47, 14, 50, 18, 13, 48, 49, 19]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [10, 18, 14, 12]
  Fragment all atoms: [10, 42, 43, 8, 38, 39, 5, 32, 33, 18, 14, 50, 13, 48, 49, 19, 12, 46, 47, 17]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [12, 14, 13]
  Fragment all atoms: [12, 46, 47, 17, 14, 50, 18, 13, 48, 49, 19]
  

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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