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

Submission ID: 0RQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.45

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [18, 17, 23, 46, 14]
  Fragment all atoms: [18, 79, 47, 17, 78, 34, 86, 23, 81, 31, 46, 14, 77, 9, 71, 72, 44]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 44, 50, 48, 51, 45, 10]
  Fragment all atoms: [9, 71, 72, 44, 50, 48, 51, 45, 10, 73, 74, 24, 19, 2, 3, 80, 55, 56, 57, 58, 59, 60]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 24, 2]
  Fragment all atoms: [10, 73, 74, 45, 24, 19, 3, 80, 22, 35, 87, 58, 59, 60, 2, 55, 56, 57]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 24, 19, 22]
  Fragment all atoms: [10, 73, 74, 45, 24, 2, 3, 55, 56, 57, 58, 59, 60, 19, 80, 35, 87, 22, 36, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 24]
  Fragment all atoms: [10, 73, 74, 45, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 55, 56, 57, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 58, 59, 60, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 24]
  Fragment all atoms: [22, 36, 27, 19, 80, 35, 87, 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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