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

Submission ID: N9V
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [18, 17, 23, 50, 14]
  Fragment all atoms: [18, 83, 51, 17, 82, 35, 90, 23, 85, 33, 50, 14, 81, 9, 74, 75, 48]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 48, 54, 52, 55, 49, 10]
  Fragment all atoms: [9, 74, 75, 48, 54, 52, 55, 49, 10, 76, 77, 26, 2, 19, 3, 60, 61, 62, 84, 63, 64, 65]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 26, 2]
  Fragment all atoms: [10, 76, 77, 49, 26, 19, 3, 84, 22, 36, 91, 63, 64, 65, 2, 60, 61, 62]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 26, 19, 22]
  Fragment all atoms: [10, 76, 77, 49, 26, 2, 3, 60, 61, 62, 63, 64, 65, 19, 84, 36, 91, 22, 37, 29]
  

• C₉H₁₂N₂O₄
  Fragment probability: 0.50
  Fragment mass: 199.20329999999998
  Fragment main chain atoms: [10, 26, 19, 22, 29, 6, 5]
  Fragment all atoms: [10, 76, 77, 49, 26, 2, 3, 60, 61, 62, 63, 64, 65, 19, 84, 36, 91, 22, 37, 29, 6, 69, 5, 68, 15, 34, 28]
  

• C₇H₁₁N₁O₃
  Fragment probability: 0.57
  Fragment mass: 171.1932
  Fragment main chain atoms: [10, 26, 19, 22, 29, 6]
  Fragment all atoms: [10, 76, 77, 49, 26, 2, 3, 60, 61, 62, 63, 64, 65, 19, 84, 36, 91, 22, 37, 29, 6, 69]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 26]
  Fragment all atoms: [10, 76, 77, 49, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 26]
  Fragment all atoms: [2, 60, 61, 62, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 26]
  Fragment all atoms: [3, 63, 64, 65, 26]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 26]
  Fragment all atoms: [22, 37, 29, 19, 84, 36, 91, 26]
  

• C₄H₃N₁O₂
  Fragment probability: 0.39
  Fragment mass: 171.19320000000002
  Fragment main chain atoms: [6, 29, 22, 19, 26]
  Fragment all atoms: [6, 69, 29, 22, 37, 19, 84, 36, 91, 26]
  

• C₆H₄N₂O₃
  Fragment probability: 0.36
  Fragment mass: 199.20330000000004
  Fragment main chain atoms: [15, 5, 6, 29, 22, 19, 26]
  Fragment all atoms: [15, 34, 28, 5, 68, 6, 69, 29, 22, 37, 19, 84, 36, 91, 26]
  

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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