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

Submission ID: F61
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [34, 33, 32, 29, 45, 35, 43, 106, 114, 42, 105, 113, 41, 104, 112]
  Fragment all atoms: [34, 33, 32, 29, 102, 25, 96, 97, 37, 109, 45, 35, 107, 44, 43, 106, 114, 42, 105, 113, 41, 104, 112]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [26, 27, 31, 28]
  Fragment all atoms: [26, 98, 99, 44, 27, 100, 36, 31, 103, 40, 111, 28, 101, 23, 92, 93, 21, 88, 89, 38, 110]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [26, 27, 31]
  Fragment all atoms: [26, 98, 99, 44, 27, 100, 36, 31, 103, 40, 111]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [28, 31]
  Fragment all atoms: [28, 101, 23, 92, 93, 21, 88, 89, 38, 110, 31, 103, 27, 100, 26, 98, 99, 36, 40, 111]
  

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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