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

Submission ID: 9PE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [25, 37, 40, 38, 27, 28, 26]
  Fragment all atoms: [25, 91, 92, 24, 89, 90, 31, 37, 40, 38, 27, 95, 96, 28, 97, 39, 26, 93, 94, 36]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [25, 37, 40, 38, 27]
  Fragment all atoms: [25, 91, 92, 24, 89, 90, 31, 37, 40, 38, 27, 95, 96]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [25, 37, 40, 38, 27, 28, 26, 36, 29]
  Fragment all atoms: [25, 91, 92, 24, 89, 90, 31, 37, 40, 38, 27, 95, 96, 28, 97, 39, 26, 93, 94, 36, 29, 22, 85, 86, 20, 81, 82, 32]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.1624
  Fragment main chain atoms: [25, 37, 40, 38, 27, 28, 39, 30]
  Fragment all atoms: [25, 91, 92, 24, 89, 90, 31, 37, 40, 38, 27, 95, 96, 28, 97, 26, 93, 94, 36, 39, 30, 23, 87, 88, 21, 83, 84, 33]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [26, 28, 27]
  Fragment all atoms: [26, 93, 94, 36, 28, 97, 39, 27, 95, 96, 38]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [26, 36, 29]
  Fragment all atoms: [26, 93, 94, 36, 29, 22, 85, 86, 20, 81, 82, 32]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [26, 28, 39, 30]
  Fragment all atoms: [26, 93, 94, 36, 28, 97, 27, 95, 96, 38, 39, 30, 23, 87, 88, 21, 83, 84, 33]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [27, 28, 26, 36, 29]
  Fragment all atoms: [27, 95, 96, 38, 28, 97, 39, 26, 93, 94, 36, 29, 22, 85, 86, 20, 81, 82, 32]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [29, 36, 26, 28, 39, 30]
  Fragment all atoms: [29, 22, 85, 86, 20, 81, 82, 32, 36, 26, 93, 94, 28, 97, 27, 95, 96, 38, 39, 30, 23, 87, 88, 21, 83, 84, 33]
  

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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