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

Submission ID: 9JJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.35

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [29, 27, 24, 61, 34]
  Fragment all atoms: [29, 90, 62, 27, 88, 48, 98, 24, 86, 14, 81, 82, 58, 61, 34, 92, 45]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [26, 28, 33, 60, 23]
  Fragment all atoms: [26, 87, 47, 97, 28, 89, 49, 99, 33, 91, 46, 60, 23, 85, 13, 79, 80, 57]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [13, 57, 64, 63, 65, 58, 14]
  Fragment all atoms: [13, 79, 80, 57, 64, 63, 65, 58, 14, 81, 82]
  

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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