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

Submission ID: XPA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [19, 21, 20]
  Fragment all atoms: [19, 71, 72, 29, 21, 75, 31, 20, 73, 74, 30]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [19, 29, 22]
  Fragment all atoms: [19, 71, 72, 29, 22, 17, 67, 68, 15, 63, 64, 24]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [19, 21, 31, 23]
  Fragment all atoms: [19, 71, 72, 29, 21, 75, 20, 73, 74, 30, 31, 23, 18, 69, 70, 16, 65, 66, 25]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [20, 21, 19, 29, 22]
  Fragment all atoms: [20, 73, 74, 30, 21, 75, 31, 19, 71, 72, 29, 22, 17, 67, 68, 15, 63, 64, 24]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [22, 29, 19, 21, 31, 23]
  Fragment all atoms: [22, 17, 67, 68, 15, 63, 64, 24, 29, 19, 71, 72, 21, 75, 20, 73, 74, 30, 31, 23, 18, 69, 70, 16, 65, 66, 25]
  

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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