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

Submission ID: 2MD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.49

List of identified carbohydrate fragments:

• C₆H₇N₂O₂
  Fragment probability: 1.00
  Fragment mass: 141.1475
  Fragment main chain atoms: [11, 12, 6, 17, 41, 5]
  Fragment all atoms: [11, 58, 12, 59, 6, 55, 24, 17, 60, 25, 41, 5, 54, 2, 50, 51, 40]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [9, 10, 18, 42, 4]
  Fragment all atoms: [9, 56, 31, 70, 10, 57, 32, 71, 18, 61, 30, 42, 4, 53, 1, 48, 49, 39]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [1, 39, 44, 43, 45, 40, 2]
  Fragment all atoms: [1, 48, 49, 39, 44, 43, 45, 40, 2, 50, 51]
  

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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