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

Submission ID: 3CS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.93
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₆H₉O₂
  Fragment probability: 0.54
  Fragment mass: 101.12340000000002
  Fragment main chain atoms: [34, 36, 4]
  Fragment all atoms: [34, 41, 42, 80, 36, 5, 19, 56, 57, 58, 72, 73, 31, 4, 53, 54, 55]
  

• C₂H₁O₂
  Fragment probability: 0.93
  Fragment mass: 101.12340000000002
  Fragment main chain atoms: [34, 36]
  Fragment all atoms: [34, 41, 42, 80, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [1, 35]
  Fragment all atoms: [1, 44, 45, 46, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.1404
  Fragment main chain atoms: [2, 35]
  Fragment all atoms: [2, 47, 48, 49, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.14039999999999
  Fragment main chain atoms: [3, 35]
  Fragment all atoms: [3, 50, 51, 52, 35]
  

• C₃H₂O₁
  Fragment probability: 0.33
  Fragment mass: 95.16180000000001
  Fragment main chain atoms: [32, 20, 35]
  Fragment all atoms: [32, 40, 20, 74, 75, 35]
  

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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