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

Submission ID: BJW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.39

List of identified carbohydrate fragments:

• C₇H₉N₁O₃
  Fragment probability: 1.00
  Fragment mass: 146.16410000000002
  Fragment main chain atoms: [80, 46, 40, 76, 48]
  Fragment all atoms: [80, 46, 131, 75, 40, 129, 38, 127, 34, 125, 62, 141, 76, 48, 17, 106, 107, 10, 96, 97, 54]
  

• C₅H₇O₄
  Fragment probability: 1.00
  Fragment mass: 131.1064
  Fragment main chain atoms: [38, 34, 75, 46, 40]
  Fragment all atoms: [38, 127, 62, 141, 34, 125, 23, 117, 118, 73, 75, 46, 131, 40, 129, 76]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [37, 39, 45, 74, 33]
  Fragment all atoms: [37, 126, 61, 140, 39, 128, 63, 142, 45, 130, 58, 74, 33, 124, 22, 115, 116, 72]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [22, 72, 78, 77, 79, 73, 23]
  Fragment all atoms: [22, 115, 116, 72, 78, 77, 79, 73, 23, 117, 118]
  

• C₃H₇N₁
  Fragment probability: 0.36
  Fragment mass: 58.102
  Fragment main chain atoms: [1, 26, 2]
  Fragment all atoms: [1, 81, 82, 83, 26, 121, 55, 2, 84, 85, 86]
  

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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