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

Submission ID: F8G
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [24, 23, 29, 56, 18]
  Fragment all atoms: [24, 98, 58, 23, 97, 43, 106, 29, 100, 39, 56, 18, 96, 12, 89, 90, 54]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [12, 54, 61, 59, 62, 55, 13]
  Fragment all atoms: [12, 89, 90, 54, 61, 59, 62, 55, 13, 91, 92, 31, 2, 3, 25, 67, 68, 69, 70, 71, 72, 99]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 31, 2]
  Fragment all atoms: [13, 91, 92, 55, 31, 3, 25, 70, 71, 72, 99, 28, 44, 107, 2, 67, 68, 69]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 31, 25, 28]
  Fragment all atoms: [13, 91, 92, 55, 31, 2, 3, 67, 68, 69, 70, 71, 72, 25, 99, 44, 107, 28, 45, 35]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 31]
  Fragment all atoms: [13, 91, 92, 55, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 31]
  Fragment all atoms: [2, 67, 68, 69, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 31]
  Fragment all atoms: [3, 70, 71, 72, 31]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [28, 25, 31]
  Fragment all atoms: [28, 45, 35, 25, 99, 44, 107, 31]
  

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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