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

Submission ID: T57
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.60

List of identified carbohydrate fragments:

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 131.1295
  Fragment main chain atoms: [16, 4, 5, 19, 26]
  Fragment all atoms: [16, 75, 76, 47, 4, 55, 56, 5, 57, 58, 19, 77, 31, 26, 39, 40, 85]
  

• C₇H₁₂N₁O₃
  Fragment probability: 0.60
  Fragment mass: 195.11
  Fragment main chain atoms: [16, 47, 48, 33, 21, 28]
  Fragment all atoms: [16, 75, 76, 4, 55, 56, 5, 57, 58, 47, 48, 33, 21, 79, 12, 67, 68, 14, 71, 72, 28, 43, 44, 87]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [24, 14, 12, 21, 28]
  Fragment all atoms: [24, 36, 37, 84, 14, 71, 72, 12, 67, 68, 21, 79, 33, 28, 43, 44, 87]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [26, 19, 31, 23, 13, 11, 20, 27]
  Fragment all atoms: [26, 39, 40, 85, 19, 77, 5, 57, 58, 4, 55, 56, 31, 23, 35, 13, 69, 70, 11, 65, 66, 20, 78, 32, 27, 41, 42, 86]
  

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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