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

Submission ID: 49M
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.33

List of identified carbohydrate fragments:

• C₈H₁₃O₅
  Fragment probability: 1.00
  Fragment mass: 176.16670000000008
  Fragment main chain atoms: [52, 54, 53, 49, 63, 48, 159, 60, 166, 161, 62, 168, 160, 61, 167]
  Fragment all atoms: [52, 54, 53, 49, 157, 45, 152, 153, 56, 163, 63, 48, 156, 44, 151, 43, 150, 159, 60, 166, 161, 62, 168, 160, 61, 167]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 68.0969
  Fragment main chain atoms: [47, 51]
  Fragment all atoms: [47, 155, 41, 146, 147, 39, 142, 143, 57, 164, 51, 158, 46, 154, 43, 150, 55, 59, 165]
  

• C₉H₁₃N₁O₃
  Fragment probability: 0.50
  Fragment mass: 140.15940000000003
  Fragment main chain atoms: [47, 51, 46, 43, 44]
  Fragment all atoms: [47, 155, 41, 146, 147, 39, 142, 143, 57, 164, 51, 158, 59, 165, 46, 154, 55, 43, 150, 44, 151, 48, 156, 52, 159, 63]
  

• C₃H₄N₁O₁
  Fragment probability: 0.43
  Fragment mass: 97.11490000000002
  Fragment main chain atoms: [51, 46, 43]
  Fragment all atoms: [51, 158, 59, 165, 46, 154, 55, 43, 150]
  

• C₆H₇N₁O₂
  Fragment probability: 0.42
  Fragment mass: 126.13290000000002
  Fragment main chain atoms: [51, 46, 43, 44]
  Fragment all atoms: [51, 158, 59, 165, 46, 154, 55, 43, 150, 44, 151, 48, 156, 52, 159, 63]
  

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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