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

Submission ID: 9N5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 157.1469
  Fragment main chain atoms: [18, 17, 22, 19, 2]
  Fragment all atoms: [18, 46, 26, 24, 17, 23, 22, 19, 3, 12, 31, 32, 33, 45, 21, 2, 28, 29, 30]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 72.06250000000001
  Fragment main chain atoms: [18, 24, 4]
  Fragment all atoms: [18, 46, 17, 23, 22, 26, 24, 4, 34, 35, 36]
  

• C₇H₁₁N₂O₄
  Fragment probability: 0.59
  Fragment mass: 188.18069999999997
  Fragment main chain atoms: [18, 17, 22, 19, 12, 21, 25, 5]
  Fragment all atoms: [18, 46, 26, 24, 17, 23, 22, 19, 3, 2, 31, 32, 33, 28, 29, 30, 12, 45, 21, 25, 5, 37, 38, 39]
  

• C₄H₇N₂
  Fragment probability: 0.35
  Fragment mass: 69.1048
  Fragment main chain atoms: [2, 19, 3]
  Fragment all atoms: [2, 28, 29, 30, 19, 12, 45, 21, 22, 3, 31, 32, 33]
  

• C₇H₁₁N₂O₃
  Fragment probability: 0.53
  Fragment mass: 172.1813
  Fragment main chain atoms: [2, 19, 22, 17, 18, 24, 4]
  Fragment all atoms: [2, 28, 29, 30, 19, 3, 12, 31, 32, 33, 45, 21, 22, 17, 23, 18, 46, 26, 24, 4, 34, 35, 36]
  

• C₅H₁₀N₂O₁
  Fragment probability: 0.50
  Fragment mass: 100.1386
  Fragment main chain atoms: [2, 19, 12, 21, 25, 5]
  Fragment all atoms: [2, 28, 29, 30, 19, 3, 31, 32, 33, 22, 12, 45, 21, 25, 5, 37, 38, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1048
  Fragment main chain atoms: [2, 19]
  Fragment all atoms: [2, 28, 29, 30, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1048
  Fragment main chain atoms: [3, 19]
  Fragment all atoms: [3, 31, 32, 33, 19]
  

• C₈H₁₄N₂O₄
  Fragment probability: 0.61
  Fragment mass: 203.21509999999998
  Fragment main chain atoms: [4, 24, 18, 17, 22, 19, 12, 21, 25, 5]
  Fragment all atoms: [4, 34, 35, 36, 24, 18, 46, 26, 17, 23, 22, 19, 3, 2, 31, 32, 33, 28, 29, 30, 12, 45, 21, 25, 5, 37, 38, 39]
  

• C₃H₄N₁O₁
  Fragment probability: 0.43
  Fragment mass: 100.13860000000001
  Fragment main chain atoms: [5, 25, 21, 12, 19]
  Fragment all atoms: [5, 37, 38, 39, 25, 21, 12, 45, 19]
  

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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