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

Submission ID: 49X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₈H₁₃O₅
  Fragment probability: 1.00
  Fragment mass: 176.16670000000008
  Fragment main chain atoms: [37, 39, 38, 34, 48, 33, 106, 45, 113, 47, 108, 115, 107, 46, 114]
  Fragment all atoms: [37, 39, 38, 34, 104, 29, 99, 100, 41, 110, 48, 33, 103, 28, 98, 27, 97, 106, 45, 113, 47, 108, 115, 107, 46, 114]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 68.0969
  Fragment main chain atoms: [32, 36]
  Fragment all atoms: [32, 102, 25, 93, 94, 20, 85, 86, 42, 111, 36, 105, 31, 101, 27, 97, 40, 44, 112]
  

• C₉H₁₃N₁O₃
  Fragment probability: 0.50
  Fragment mass: 140.15940000000003
  Fragment main chain atoms: [32, 36, 31, 27, 28]
  Fragment all atoms: [32, 102, 25, 93, 94, 20, 85, 86, 42, 111, 36, 105, 44, 112, 31, 101, 40, 27, 97, 28, 98, 33, 103, 37, 106, 48]
  

• C₃H₄N₁O₁
  Fragment probability: 0.43
  Fragment mass: 97.11490000000002
  Fragment main chain atoms: [36, 31, 27]
  Fragment all atoms: [36, 105, 44, 112, 31, 101, 40, 27, 97]
  

• C₆H₇N₁O₂
  Fragment probability: 0.42
  Fragment mass: 126.13290000000002
  Fragment main chain atoms: [36, 31, 27, 28]
  Fragment all atoms: [36, 105, 44, 112, 31, 101, 40, 27, 97, 28, 98, 33, 103, 37, 106, 48]
  

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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