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

Submission ID: EM4
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:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [51, 50, 49, 45, 64, 52, 62, 149, 158, 148, 61, 157, 147, 60, 156]
  Fragment all atoms: [51, 50, 49, 45, 145, 40, 139, 140, 55, 153, 64, 52, 150, 63, 62, 149, 158, 148, 61, 157, 147, 60, 156]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [41, 43, 48, 44]
  Fragment all atoms: [41, 141, 142, 63, 43, 143, 54, 48, 146, 59, 155, 44, 144, 36, 131, 132, 32, 125, 126, 56, 154]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [41, 43, 48]
  Fragment all atoms: [41, 141, 142, 63, 43, 143, 54, 48, 146, 59, 155]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [44, 48]
  Fragment all atoms: [44, 144, 36, 131, 132, 32, 125, 126, 56, 154, 48, 146, 43, 143, 41, 141, 142, 54, 59, 155]
  

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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