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

Submission ID: SUW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [16, 10, 23, 34, 20, 18, 12, 58, 1, 26, 25, 27, 52, 59]
  Fragment all atoms: [16, 10, 48, 49, 23, 22, 31, 32, 62, 33, 34, 20, 56, 19, 55, 17, 53, 29, 61, 18, 54, 12, 58, 1, 35, 36, 37, 26, 25, 27, 52, 59]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 84.0963
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 53, 11, 50, 51, 24, 28, 60, 19, 55, 29, 61]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 96.107
  Fragment main chain atoms: [17, 11, 24, 21]
  Fragment all atoms: [17, 53, 28, 60, 11, 50, 51, 24, 21, 30]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 125.125
  Fragment main chain atoms: [19, 17, 11, 24, 21]
  Fragment all atoms: [19, 55, 29, 61, 17, 53, 28, 60, 11, 50, 51, 24, 21, 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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