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

Submission ID: CCQ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.40

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [22, 21, 27, 52, 17]
  Fragment all atoms: [22, 95, 53, 21, 94, 40, 103, 27, 97, 35, 52, 17, 93, 12, 86, 87, 50]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 244.03300000000002
  Fragment main chain atoms: [12, 50, 56, 54, 57, 51, 13]
  Fragment all atoms: [12, 86, 87, 50, 56, 54, 57, 51, 13, 88, 89, 28, 23, 1, 2, 96, 59, 60, 61, 62, 63, 64]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [13, 28, 1]
  Fragment all atoms: [13, 88, 89, 51, 28, 23, 2, 96, 26, 41, 104, 62, 63, 64, 1, 59, 60, 61]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 28, 23, 26]
  Fragment all atoms: [13, 88, 89, 51, 28, 1, 2, 59, 60, 61, 62, 63, 64, 23, 96, 41, 104, 26, 42, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [13, 28]
  Fragment all atoms: [13, 88, 89, 51, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 28]
  Fragment all atoms: [1, 59, 60, 61, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 28]
  Fragment all atoms: [2, 62, 63, 64, 28]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [26, 23, 28]
  Fragment all atoms: [26, 42, 31, 23, 96, 41, 104, 28]
  

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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