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

Submission ID: XP4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [27, 29, 28]
  Fragment all atoms: [27, 95, 96, 37, 29, 99, 39, 28, 97, 98, 38]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [27, 37, 30]
  Fragment all atoms: [27, 95, 96, 37, 30, 25, 91, 92, 23, 87, 88, 32]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [27, 29, 39, 31]
  Fragment all atoms: [27, 95, 96, 37, 29, 99, 28, 97, 98, 38, 39, 31, 26, 93, 94, 24, 89, 90, 33]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [28, 29, 27, 37, 30]
  Fragment all atoms: [28, 97, 98, 38, 29, 99, 39, 27, 95, 96, 37, 30, 25, 91, 92, 23, 87, 88, 32]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [30, 37, 27, 29, 39, 31]
  Fragment all atoms: [30, 25, 91, 92, 23, 87, 88, 32, 37, 27, 95, 96, 29, 99, 28, 97, 98, 38, 39, 31, 26, 93, 94, 24, 89, 90, 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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