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

Submission ID: ND1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.29

List of identified carbohydrate fragments:

• C₄H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 99.1307
  Fragment main chain atoms: [16, 15, 35, 14, 6]
  Fragment all atoms: [16, 63, 64, 41, 15, 61, 62, 35, 14, 59, 60, 6, 51]
  

• C₆H₈N₂O₂
  Fragment probability: 0.43
  Fragment mass: 127.1408
  Fragment main chain atoms: [16, 15, 35, 14, 6, 9, 27]
  Fragment all atoms: [16, 63, 64, 41, 15, 61, 62, 35, 14, 59, 60, 6, 51, 9, 54, 27, 40, 39]
  

• C₅H₇N₁O₁
  Fragment probability: 0.41
  Fragment mass: 112.12950000000001
  Fragment main chain atoms: [1, 39, 27, 9]
  Fragment all atoms: [1, 42, 43, 44, 39, 27, 40, 9, 54, 6, 51, 14, 59, 60]
  

• C₅H₇N₁O₁
  Fragment probability: 0.41
  Fragment mass: 112.12950000000001
  Fragment main chain atoms: [2, 39, 27, 9]
  Fragment all atoms: [2, 45, 46, 47, 39, 27, 40, 9, 54, 6, 51, 14, 59, 60]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 83.1115
  Fragment main chain atoms: [2, 39, 27]
  Fragment all atoms: [2, 45, 46, 47, 39, 27, 40]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 54.0473
  Fragment main chain atoms: [9, 27]
  Fragment all atoms: [9, 54, 6, 51, 14, 59, 60, 27, 40, 39]
  

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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