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

Submission ID: COT
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: [27, 26, 32, 57, 22]
  Fragment all atoms: [27, 97, 58, 26, 96, 45, 106, 32, 99, 42, 57, 22, 95, 14, 87, 88, 55]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [14, 55, 61, 59, 62, 56, 16]
  Fragment all atoms: [14, 87, 88, 55, 61, 59, 62, 56, 16, 91, 92, 33, 28, 1, 2, 98, 64, 65, 66, 67, 68, 69]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [16, 33, 1]
  Fragment all atoms: [16, 91, 92, 56, 33, 28, 2, 98, 31, 46, 107, 67, 68, 69, 1, 64, 65, 66]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [16, 33, 28, 31]
  Fragment all atoms: [16, 91, 92, 56, 33, 1, 2, 64, 65, 66, 67, 68, 69, 28, 98, 46, 107, 31, 47, 37]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [16, 33]
  Fragment all atoms: [16, 91, 92, 56, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 33]
  Fragment all atoms: [1, 64, 65, 66, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 33]
  Fragment all atoms: [2, 67, 68, 69, 33]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [31, 28, 33]
  Fragment all atoms: [31, 47, 37, 28, 98, 46, 107, 33]
  

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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