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

Submission ID: PMX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₈H₆N₁O₅
  Fragment probability: 0.47
  Fragment mass: 185.13390000000004
  Fragment main chain atoms: [13, 5, 4, 12, 16, 10, 14]
  Fragment all atoms: [13, 22, 19, 5, 29, 4, 28, 12, 18, 16, 10, 33, 7, 31, 32, 8, 14, 20, 21, 36]
  

• C₂H₃O₂
  Fragment probability: 0.97
  Fragment mass: 56.0631
  Fragment main chain atoms: [13, 22, 1]
  Fragment all atoms: [13, 19, 22, 1, 23, 24, 25]
  

• C₆H₅N₁O₃
  Fragment probability: 0.42
  Fragment mass: 141.12439999999998
  Fragment main chain atoms: [14, 10, 16, 12, 4]
  Fragment all atoms: [14, 20, 21, 36, 10, 33, 7, 31, 32, 8, 16, 12, 18, 4, 28]
  

• C₅H₄N₁O₃
  Fragment probability: 0.45
  Fragment mass: 112.10640000000001
  Fragment main chain atoms: [14, 10, 16, 12]
  Fragment all atoms: [14, 20, 21, 36, 10, 33, 7, 31, 32, 8, 16, 12, 18]
  

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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