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

Submission ID: 8SW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.36
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₇H₅N₄O₄
  Fragment probability: 0.36
  Fragment mass: 190.1784
  Fragment main chain atoms: [28, 36, 15, 24, 34, 13, 19, 37, 29]
  Fragment all atoms: [28, 46, 36, 15, 67, 68, 24, 42, 34, 13, 63, 64, 19, 69, 32, 50, 35, 37, 29, 47]
  

• C₁₀H₈N₆O₅
  Fragment probability: 0.35
  Fragment mass: 275.26279999999997
  Fragment main chain atoms: [28, 36, 15, 24, 34, 13, 19, 32, 35, 14, 20, 38, 30]
  Fragment all atoms: [28, 46, 36, 15, 67, 68, 24, 42, 34, 13, 63, 64, 19, 69, 37, 32, 50, 35, 14, 65, 66, 20, 70, 31, 49, 33, 38, 30, 48]
  

• C₈H₆N₅O₄
  Fragment probability: 0.33
  Fragment mass: 218.21159999999998
  Fragment main chain atoms: [29, 37, 19, 32, 35, 14, 20, 38, 30]
  Fragment all atoms: [29, 47, 37, 19, 69, 13, 63, 64, 34, 32, 50, 35, 14, 65, 66, 20, 70, 31, 49, 33, 38, 30, 48]
  

• C₆H₅N₃O₂
  Fragment probability: 0.30
  Fragment mass: 163.1762
  Fragment main chain atoms: [30, 38, 20, 31, 33, 12, 2]
  Fragment all atoms: [30, 48, 38, 20, 70, 14, 65, 66, 35, 31, 49, 33, 12, 61, 62, 2]
  

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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