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

Submission ID: 17K
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.59
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₇H₈O₂
  Fragment probability: 0.43
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [14, 31, 18]
  Fragment all atoms: [14, 49, 50, 22, 1, 19, 33, 34, 35, 51, 31, 18, 11, 45, 46, 15, 26]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 130.1216
  Fragment main chain atoms: [14, 22, 19, 21]
  Fragment all atoms: [14, 49, 50, 31, 22, 1, 33, 34, 35, 19, 51, 23, 21, 27, 28, 53]
  

• C₈H₉N₁O₄
  Fragment probability: 0.50
  Fragment mass: 156.15880000000004
  Fragment main chain atoms: [18, 31, 14, 22, 19, 21]
  Fragment all atoms: [18, 11, 45, 46, 15, 26, 31, 14, 49, 50, 22, 1, 33, 34, 35, 19, 51, 23, 21, 27, 28, 53]
  

• C₅H₄O₂
  Fragment probability: 0.40
  Fragment mass: 111.14140000000002
  Fragment main chain atoms: [18, 31, 14, 22]
  Fragment all atoms: [18, 11, 45, 46, 15, 26, 31, 14, 49, 50, 22]
  

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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