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

Submission ID: MJ8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₅H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 145.1362
  Fragment main chain atoms: [17, 18, 23, 45, 14]
  Fragment all atoms: [17, 75, 35, 86, 18, 76, 36, 87, 23, 78, 33, 45, 14, 74, 8, 65, 66, 32]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 24, 1]
  Fragment all atoms: [10, 69, 70, 44, 24, 2, 19, 52, 53, 54, 77, 22, 37, 88, 1, 49, 50, 51]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 24, 19, 22]
  Fragment all atoms: [10, 69, 70, 44, 24, 1, 2, 49, 50, 51, 52, 53, 54, 19, 77, 37, 88, 22, 38, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 24]
  Fragment all atoms: [10, 69, 70, 44, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 24]
  Fragment all atoms: [1, 49, 50, 51, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 52, 53, 54, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 24]
  Fragment all atoms: [22, 38, 28, 19, 77, 37, 88, 24]
  

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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