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

Submission ID: 6SG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.81
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₈H₁₀N₂O₄
  Fragment probability: 0.50
  Fragment mass: 169.1576
  Fragment main chain atoms: [14, 22, 13, 17, 21, 8, 16]
  Fragment all atoms: [14, 43, 6, 33, 34, 5, 31, 32, 23, 49, 22, 13, 9, 39, 17, 27, 21, 8, 37, 38, 16, 26, 25, 50]
  

• C₅H₈N₂O₃
  Fragment probability: 0.58
  Fragment mass: 132.13739999999999
  Fragment main chain atoms: [14, 6, 5, 12, 18]
  Fragment all atoms: [14, 43, 23, 49, 22, 6, 33, 34, 5, 31, 32, 12, 42, 19, 18, 28, 29, 51]
  

• C₆H₇N₂O₂
  Fragment probability: 0.39
  Fragment mass: 95.09909999999999
  Fragment main chain atoms: [14, 22, 13, 9]
  Fragment all atoms: [14, 43, 6, 33, 34, 5, 31, 32, 23, 49, 22, 13, 17, 27, 21, 9, 39]
  

• C₄H₆N₁O₁
  Fragment probability: 0.44
  Fragment mass: 95.09909999999999
  Fragment main chain atoms: [14, 22, 13]
  Fragment all atoms: [14, 43, 6, 33, 34, 5, 31, 32, 23, 49, 22, 13]
  

• C₃H₃N₁O₃
  Fragment probability: 0.81
  Fragment mass: 113.09450000000001
  Fragment main chain atoms: [16, 8, 21, 17]
  Fragment all atoms: [16, 26, 25, 50, 8, 37, 38, 21, 17, 27]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 200.19140000000002
  Fragment main chain atoms: [18, 12, 5, 6, 14, 22, 13]
  Fragment all atoms: [18, 28, 29, 51, 12, 42, 19, 5, 31, 32, 6, 33, 34, 14, 43, 23, 49, 22, 13]
  

• C₈H₉N₃O₄
  Fragment probability: 0.45
  Fragment mass: 200.19140000000002
  Fragment main chain atoms: [18, 12, 5, 6, 14, 22, 13, 17]
  Fragment all atoms: [18, 28, 29, 51, 12, 42, 19, 5, 31, 32, 6, 33, 34, 14, 43, 23, 49, 22, 13, 9, 39, 17, 27, 21]
  

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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