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

Submission ID: CA6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [18, 17, 23, 47, 14]
  Fragment all atoms: [18, 83, 48, 17, 82, 33, 90, 23, 85, 31, 47, 14, 81, 10, 75, 76, 45]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 45, 51, 49, 52, 46, 11]
  Fragment all atoms: [10, 75, 76, 45, 51, 49, 52, 46, 11, 77, 78, 24, 2, 19, 1, 57, 58, 59, 84, 54, 55, 56]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 24, 1]
  Fragment all atoms: [11, 77, 78, 46, 24, 2, 19, 57, 58, 59, 84, 22, 34, 91, 1, 54, 55, 56]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 24, 19, 22]
  Fragment all atoms: [11, 77, 78, 46, 24, 2, 1, 57, 58, 59, 54, 55, 56, 19, 84, 34, 91, 22, 35, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 24]
  Fragment all atoms: [11, 77, 78, 46, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 24]
  Fragment all atoms: [1, 54, 55, 56, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 57, 58, 59, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 24]
  Fragment all atoms: [22, 35, 27, 19, 84, 34, 91, 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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