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

Submission ID: PX2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.39

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [23, 25, 24]
  Fragment all atoms: [23, 83, 84, 33, 25, 87, 35, 24, 85, 86, 34]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [23, 33, 26]
  Fragment all atoms: [23, 83, 84, 33, 26, 21, 79, 80, 19, 75, 76, 28]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [23, 25, 35, 27]
  Fragment all atoms: [23, 83, 84, 33, 25, 87, 24, 85, 86, 34, 35, 27, 22, 81, 82, 20, 77, 78, 29]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [24, 25, 23, 33, 26]
  Fragment all atoms: [24, 85, 86, 34, 25, 87, 35, 23, 83, 84, 33, 26, 21, 79, 80, 19, 75, 76, 28]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [26, 33, 23, 25, 35, 27]
  Fragment all atoms: [26, 21, 79, 80, 19, 75, 76, 28, 33, 23, 83, 84, 25, 87, 24, 85, 86, 34, 35, 27, 22, 81, 82, 20, 77, 78, 29]
  

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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