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

Submission ID: 3UA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [9, 8, 6, 33, 11]
  Fragment all atoms: [9, 48, 26, 56, 8, 47, 25, 55, 6, 46, 4, 43, 44, 32, 33, 11, 50, 21]
  

• C₆H₆O₃
  Fragment probability: 1.00
  Fragment mass: 112.0833
  Fragment main chain atoms: [15, 14, 10, 34, 12]
  Fragment all atoms: [15, 14, 10, 49, 5, 45, 3, 41, 42, 23, 54, 34, 12, 51, 35]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [3, 5]
  Fragment all atoms: [3, 41, 42, 22, 53, 5, 45, 23, 54]
  

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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