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

Submission ID: MMB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.58
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₉H₁₄N₁O₃
  Fragment probability: 0.53
  Fragment mass: 157.16670000000002
  Fragment main chain atoms: [14, 31, 27, 17, 22, 25]
  Fragment all atoms: [14, 53, 54, 4, 42, 43, 1, 33, 34, 35, 31, 27, 17, 2, 36, 37, 38, 22, 59, 15, 55, 56, 19, 25, 28, 29, 60]
  

• C₃H₇O₁
  Fragment probability: 0.58
  Fragment mass: 73.0935
  Fragment main chain atoms: [14, 4, 1]
  Fragment all atoms: [14, 53, 54, 31, 4, 42, 43, 1, 33, 34, 35]
  

• C₆H₇N₁O₂
  Fragment probability: 0.42
  Fragment mass: 113.1143
  Fragment main chain atoms: [25, 22, 17, 2]
  Fragment all atoms: [25, 28, 29, 60, 22, 59, 15, 55, 56, 19, 17, 27, 2, 36, 37, 38]
  

• C₅H₄O₂
  Fragment probability: 0.40
  Fragment mass: 99.1076
  Fragment main chain atoms: [25, 22, 17]
  Fragment all atoms: [25, 28, 29, 60, 22, 59, 15, 55, 56, 19, 17]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 40.0637
  Fragment main chain atoms: [2, 17]
  Fragment all atoms: [2, 36, 37, 38, 17]
  

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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