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

Submission ID: CI1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.95
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₃H₃O₃
  Fragment probability: 0.95
  Fragment mass: 115.06410000000001
  Fragment main chain atoms: [22, 20, 13]
  Fragment all atoms: [22, 28, 29, 56, 20, 26, 55, 13, 48]
  

• C₈H₉O₄
  Fragment probability: 0.53
  Fragment mass: 111.07540000000002
  Fragment main chain atoms: [22, 20, 13, 21]
  Fragment all atoms: [22, 28, 29, 56, 20, 26, 55, 13, 48, 21, 23, 11, 16, 14, 44, 45, 53, 54, 49, 50, 27]
  

• C₈H₈O₂
  Fragment probability: 0.38
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [13, 21]
  Fragment all atoms: [13, 48, 20, 22, 26, 55, 21, 23, 11, 16, 14, 44, 45, 53, 54, 49, 50, 27]
  

• C₇H₈O₂
  Fragment probability: 0.43
  Fragment mass: 94.06810000000002
  Fragment main chain atoms: [20, 13, 21]
  Fragment all atoms: [20, 26, 55, 13, 48, 21, 23, 11, 16, 14, 44, 45, 53, 54, 49, 50, 27]
  

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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