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

Submission ID: MN9
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₅
  Fragment probability: 0.81
  Fragment mass: 178.16270000000006
  Fragment main chain atoms: [2, 5, 7, 8, 6, 3]
  Fragment all atoms: [2, 19, 10, 5, 22, 9, 7, 24, 14, 29, 8, 25, 15, 30, 6, 23, 13, 28, 3, 20, 21, 11, 27]
  

• C₆H₈N₁O₃
  Fragment probability: 0.54
  Fragment mass: 130.1216
  Fragment main chain atoms: [2, 5, 9, 4, 1]
  Fragment all atoms: [2, 19, 10, 5, 22, 7, 24, 8, 25, 14, 29, 9, 4, 12, 1, 16, 17, 18]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 100.09570000000002
  Fragment main chain atoms: [2, 5, 7]
  Fragment all atoms: [2, 19, 10, 5, 22, 9, 7, 24, 14, 29]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 130.12160000000003
  Fragment main chain atoms: [2, 5, 7, 8]
  Fragment all atoms: [2, 19, 10, 5, 22, 9, 7, 24, 14, 29, 8, 25, 15, 30]
  

• C₈H₁₄N₁O₆
  Fragment probability: 0.76
  Fragment mass: 221.20720000000003
  Fragment main chain atoms: [3, 6, 8, 7, 5, 9, 4, 1]
  Fragment all atoms: [3, 20, 21, 11, 27, 6, 23, 13, 28, 8, 25, 15, 30, 7, 24, 14, 29, 5, 22, 2, 19, 10, 9, 4, 12, 1, 16, 17, 18]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [3, 6]
  Fragment all atoms: [3, 20, 21, 11, 27, 6, 23, 13, 28]
  

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [3, 6, 8, 7]
  Fragment all atoms: [3, 20, 21, 11, 27, 6, 23, 13, 28, 8, 25, 15, 30, 7, 24, 5, 22, 2, 19, 9, 14, 29]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [3, 6, 8]
  Fragment all atoms: [3, 20, 21, 11, 27, 6, 23, 13, 28, 8, 25, 7, 24, 5, 22, 14, 29, 15, 30]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 143.14020000000002
  Fragment main chain atoms: [1, 4, 9, 5, 7]
  Fragment all atoms: [1, 16, 17, 18, 4, 12, 9, 5, 22, 2, 19, 10, 7, 24, 14, 29]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 173.16610000000006
  Fragment main chain atoms: [1, 4, 9, 5, 7, 8]
  Fragment all atoms: [1, 16, 17, 18, 4, 12, 9, 5, 22, 2, 19, 10, 7, 24, 14, 29, 8, 25, 15, 30]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 84.0963
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 24, 5, 22, 2, 19, 9, 14, 29, 8, 25, 15, 30]
  

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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