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

Submission ID: 786
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.76
• Compound probability: 0.39

List of identified carbohydrate fragments:

• C₇H₈N₁O₂
  Fragment probability: 0.40
  Fragment mass: 126.1329
  Fragment main chain atoms: [1, 14, 27, 21, 19]
  Fragment all atoms: [1, 39, 40, 41, 14, 61, 15, 8, 7, 54, 53, 27, 21, 33, 19, 63, 31, 67]
  

• C₉H₁₀N₂O₄
  Fragment probability: 0.45
  Fragment mass: 154.143
  Fragment main chain atoms: [1, 14, 27, 21, 19, 20]
  Fragment all atoms: [1, 39, 40, 41, 14, 61, 15, 8, 7, 54, 53, 27, 21, 33, 19, 63, 31, 67, 20, 64, 22, 34, 29, 32, 68]
  

• C₆H₆N₁O₁
  Fragment probability: 0.31
  Fragment mass: 97.1149
  Fragment main chain atoms: [1, 14, 27, 21]
  Fragment all atoms: [1, 39, 40, 41, 14, 61, 15, 8, 7, 54, 53, 27, 21, 33]
  

• C₄H₄N₂O₄
  Fragment probability: 0.76
  Fragment mass: 82.05739999999999
  Fragment main chain atoms: [19, 20]
  Fragment all atoms: [19, 63, 21, 33, 27, 31, 67, 20, 64, 22, 34, 29, 32, 68]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [19, 21]
  Fragment all atoms: [19, 63, 31, 67, 21, 33, 27]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [20, 22]
  Fragment all atoms: [20, 64, 32, 68, 22, 34, 29]
  

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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