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

Submission ID: FXV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.55
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₇O₂
  Fragment probability: 0.55
  Fragment mass: 56.0631
  Fragment main chain atoms: [25, 33, 2]
  Fragment all atoms: [25, 22, 55, 16, 15, 54, 52, 53, 31, 33, 2, 37, 38, 39]
  

• C₇H₇N₁O₃
  Fragment probability: 0.43
  Fragment mass: 138.14360000000002
  Fragment main chain atoms: [25, 22, 16, 28, 24]
  Fragment all atoms: [25, 31, 33, 22, 55, 15, 52, 53, 17, 16, 54, 1, 34, 35, 36, 28, 24, 30]
  

• C₆H₇N₁O₁
  Fragment probability: 0.35
  Fragment mass: 80.1076
  Fragment main chain atoms: [1, 16, 28, 24]
  Fragment all atoms: [1, 34, 35, 36, 16, 54, 22, 55, 15, 25, 52, 53, 28, 24, 30]
  

• C₈H₁₀N₁O₃
  Fragment probability: 0.47
  Fragment mass: 153.178
  Fragment main chain atoms: [2, 33, 25, 22, 16, 28, 24]
  Fragment all atoms: [2, 37, 38, 39, 33, 25, 31, 22, 55, 15, 52, 53, 17, 16, 54, 1, 34, 35, 36, 28, 24, 30]
  

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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