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

Submission ID: 5EM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.38
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₅H₇N₃O₁
  Fragment probability: 0.35
  Fragment mass: 98.1228
  Fragment main chain atoms: [1, 22, 19, 21]
  Fragment all atoms: [1, 30, 31, 32, 22, 2, 33, 34, 35, 24, 19, 44, 25, 21, 28, 26]
  

• C₆H₇N₃O₂
  Fragment probability: 0.37
  Fragment mass: 122.1442
  Fragment main chain atoms: [1, 22, 19, 25, 20]
  Fragment all atoms: [1, 30, 31, 32, 22, 2, 33, 34, 35, 24, 19, 44, 21, 28, 26, 25, 20, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 22]
  Fragment all atoms: [2, 33, 34, 35, 22]
  

• C₄H₁N₂O₂
  Fragment probability: 0.25
  Fragment mass: 122.14420000000001
  Fragment main chain atoms: [20, 25, 19, 22]
  Fragment all atoms: [20, 27, 25, 19, 44, 21, 28, 26, 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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