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

Submission ID: TEM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.55
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₁₀N₁O₃
  Fragment probability: 0.53
  Fragment mass: 157.16670000000002
  Fragment main chain atoms: [4, 1, 3, 8, 6, 7, 2, 5]
  Fragment all atoms: [4, 16, 9, 1, 12, 3, 15, 8, 6, 18, 19, 7, 20, 11, 22, 2, 13, 14, 5, 17, 10]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 70.0698
  Fragment main chain atoms: [4, 1]
  Fragment all atoms: [4, 16, 9, 1, 12]
  

• C₃H₃N₁O₁
  Fragment probability: 0.36
  Fragment mass: 70.0698
  Fragment main chain atoms: [4, 1, 3]
  Fragment all atoms: [4, 16, 9, 1, 12, 3, 15, 8]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [5, 2, 7, 6, 8, 3]
  Fragment all atoms: [5, 17, 10, 2, 13, 14, 7, 20, 11, 22, 6, 18, 19, 8, 3, 15]
  

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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