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

Submission ID: 7TD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.70

List of identified carbohydrate fragments:

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 54.0473
  Fragment main chain atoms: [10, 5]
  Fragment all atoms: [10, 37, 38, 23, 5]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 39.0558
  Fragment main chain atoms: [1, 4]
  Fragment all atoms: [1, 24, 25, 26, 4]
  

• C₅H₇N₃O₁
  Fragment probability: 0.35
  Fragment mass: 98.1228
  Fragment main chain atoms: [2, 16, 13, 15]
  Fragment all atoms: [2, 27, 28, 29, 16, 3, 30, 31, 32, 17, 13, 39, 18, 15, 21, 19]
  

• C₆H₇N₃O₂
  Fragment probability: 0.37
  Fragment mass: 122.1442
  Fragment main chain atoms: [2, 16, 13, 18, 14]
  Fragment all atoms: [2, 27, 28, 29, 16, 3, 30, 31, 32, 17, 13, 39, 15, 21, 19, 18, 14, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.1127
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 27, 28, 29, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.1127
  Fragment main chain atoms: [3, 16]
  Fragment all atoms: [3, 30, 31, 32, 16]
  

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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