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

Submission ID: EP9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₁₈H₁₈N₃O₆
  Fragment probability: 0.38
  Fragment mass: 311.2899
  Fragment main chain atoms: [17, 27, 24, 31, 28, 25, 32, 29, 26, 33, 30, 40, 18]
  Fragment all atoms: [17, 68, 34, 27, 76, 36, 81, 24, 73, 16, 66, 67, 21, 31, 28, 37, 25, 74, 14, 62, 63, 19, 71, 32, 29, 38, 26, 75, 15, 64, 65, 20, 72, 33, 30, 39, 40, 18, 69, 70, 22, 9, 8, 57, 56]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 70.0698
  Fragment main chain atoms: [17, 27]
  Fragment all atoms: [17, 68, 34, 27, 76, 24, 73, 16, 66, 67, 31, 36, 81]
  

• C₁₇H₁₇N₃O₅
  Fragment probability: 0.36
  Fragment mass: 294.28259999999995
  Fragment main chain atoms: [18, 40, 30, 33, 26, 29, 32, 25, 28, 31, 24, 27]
  Fragment all atoms: [18, 69, 70, 22, 9, 8, 57, 56, 40, 30, 39, 33, 26, 75, 15, 64, 65, 20, 72, 29, 38, 32, 25, 74, 14, 62, 63, 19, 71, 28, 37, 31, 24, 73, 16, 66, 67, 21, 27, 76, 36, 81]
  

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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