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

Submission ID: 0SM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₅H₈N₂O₂
  Fragment probability: 0.50
  Fragment mass: 180.09869999999998
  Fragment main chain atoms: [23, 34, 36, 35, 24]
  Fragment all atoms: [23, 86, 87, 22, 84, 85, 29, 34, 36, 35, 24, 88, 89, 26, 91, 25, 90, 28]
  

• C₆H₁₂N₂O₃
  Fragment probability: 0.64
  Fragment mass: 225.15900000000002
  Fragment main chain atoms: [23, 34, 36, 35, 24, 26, 25, 2]
  Fragment all atoms: [23, 86, 87, 22, 84, 85, 29, 34, 36, 35, 24, 88, 89, 26, 91, 28, 25, 90, 30, 93, 2, 40, 41, 42]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [23, 22, 29, 3]
  Fragment all atoms: [23, 86, 87, 34, 22, 84, 85, 29, 3, 43, 44, 45]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [23, 22, 29, 4]
  Fragment all atoms: [23, 86, 87, 34, 22, 84, 85, 29, 4, 46, 47, 48]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [23, 22, 29, 5]
  Fragment all atoms: [23, 86, 87, 34, 22, 84, 85, 29, 5, 49, 50, 51]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11940000000001
  Fragment main chain atoms: [24, 26, 25, 2]
  Fragment all atoms: [24, 88, 89, 35, 26, 91, 28, 25, 90, 30, 93, 2, 40, 41, 42]
  

• C₆H₁₁N₂O₂
  Fragment probability: 0.54
  Fragment mass: 239.20859999999996
  Fragment main chain atoms: [24, 35, 36, 34, 23, 22, 29, 3]
  Fragment all atoms: [24, 88, 89, 26, 91, 25, 90, 28, 35, 36, 34, 23, 86, 87, 22, 84, 85, 29, 3, 43, 44, 45]
  

• C₆H₁₁N₂O₂
  Fragment probability: 0.54
  Fragment mass: 239.20859999999996
  Fragment main chain atoms: [24, 35, 36, 34, 23, 22, 29, 4]
  Fragment all atoms: [24, 88, 89, 26, 91, 25, 90, 28, 35, 36, 34, 23, 86, 87, 22, 84, 85, 29, 4, 46, 47, 48]
  

• C₆H₁₁N₂O₂
  Fragment probability: 0.54
  Fragment mass: 239.20859999999996
  Fragment main chain atoms: [24, 35, 36, 34, 23, 22, 29, 5]
  Fragment all atoms: [24, 88, 89, 26, 91, 25, 90, 28, 35, 36, 34, 23, 86, 87, 22, 84, 85, 29, 5, 49, 50, 51]
  

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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