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

Submission ID: PCJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 0.31

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 178.22890000000004
  Fragment main chain atoms: [46, 50, 48, 62, 49, 51, 47]
  Fragment all atoms: [46, 156, 157, 56, 167, 50, 164, 55, 48, 160, 161, 62, 49, 162, 163, 51, 165, 61, 47, 158, 159, 60]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [47, 60, 53]
  Fragment all atoms: [47, 158, 159, 60, 53, 44, 152, 153, 41, 146, 147, 58]
  

• C₆H₉O₃
  Fragment probability: 0.62
  Fragment mass: 99.10759999999999
  Fragment main chain atoms: [47, 51, 61, 54]
  Fragment all atoms: [47, 158, 159, 60, 51, 165, 49, 162, 163, 61, 54, 45, 154, 155, 42, 148, 149, 59]
  

• C₉H₁₃O₄
  Fragment probability: 0.58
  Fragment mass: 125.1448
  Fragment main chain atoms: [53, 60, 47, 51, 61, 54]
  Fragment all atoms: [53, 44, 152, 153, 41, 146, 147, 58, 60, 47, 158, 159, 51, 165, 49, 162, 163, 61, 54, 45, 154, 155, 42, 148, 149, 59]
  

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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