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

Submission ID: 01K
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [58, 30, 23, 24, 19]
  Fragment all atoms: [58, 30, 103, 41, 23, 100, 45, 112, 24, 101, 59, 19, 99, 12, 90, 91, 56]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [12, 56, 62, 60, 63, 57, 14]
  Fragment all atoms: [12, 90, 91, 56, 62, 60, 63, 57, 14, 94, 95, 31, 3, 25, 2, 71, 72, 73, 102, 68, 69, 70]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 31, 2]
  Fragment all atoms: [14, 94, 95, 57, 31, 3, 25, 71, 72, 73, 102, 29, 46, 113, 2, 68, 69, 70]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [14, 31, 25, 29]
  Fragment all atoms: [14, 94, 95, 57, 31, 3, 2, 71, 72, 73, 68, 69, 70, 25, 102, 46, 113, 29, 48, 36]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [14, 31]
  Fragment all atoms: [14, 94, 95, 57, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 31]
  Fragment all atoms: [2, 68, 69, 70, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 31]
  Fragment all atoms: [3, 71, 72, 73, 31]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [29, 25, 31]
  Fragment all atoms: [29, 48, 36, 25, 102, 46, 113, 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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