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

Submission ID: 2OJ
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:

• C₆H₇O₆
  Fragment probability: 1.00
  Fragment mass: 175.11590000000004
  Fragment main chain atoms: [38, 37, 36, 32, 57, 40]
  Fragment all atoms: [38, 107, 56, 37, 106, 55, 36, 105, 54, 32, 104, 21, 100, 101, 52, 57, 40, 108, 51]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [17, 8, 18]
  Fragment all atoms: [17, 93, 94, 50, 8, 79, 80, 18, 95, 96, 51]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [21, 52, 23]
  Fragment all atoms: [21, 100, 101, 52, 23, 3, 66, 67, 68, 45]
  

• C₃H₇N₁
  Fragment probability: 0.36
  Fragment mass: 57.0941
  Fragment main chain atoms: [1, 22, 2]
  Fragment all atoms: [1, 60, 61, 62, 22, 102, 44, 2, 63, 64, 65]
  

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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