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

Submission ID: 9BL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [19, 12, 2]
  Fragment all atoms: [19, 24, 25, 12, 7, 42, 5, 38, 39, 2, 29, 30, 31]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 55.0552
  Fragment main chain atoms: [19, 25, 4]
  Fragment all atoms: [19, 24, 25, 4, 35, 36, 37]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 98.09970000000001
  Fragment main chain atoms: [19, 12, 7]
  Fragment all atoms: [19, 24, 25, 12, 2, 29, 30, 31, 7, 42, 5, 38, 39, 6, 40, 41]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [1, 11]
  Fragment all atoms: [1, 26, 27, 28, 11]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 84.07319999999999
  Fragment main chain atoms: [2, 12]
  Fragment all atoms: [2, 29, 30, 31, 12]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 98.09969999999998
  Fragment main chain atoms: [7, 12]
  Fragment all atoms: [7, 42, 5, 38, 39, 6, 40, 41, 12]
  

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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