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

Submission ID: MV7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.75
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₈H₁₂N₂O₅
  Fragment probability: 0.61
  Fragment mass: 203.19200000000004
  Fragment main chain atoms: [17, 18, 61, 40, 25, 39, 38, 27]
  Fragment all atoms: [17, 92, 93, 60, 18, 94, 95, 61, 40, 112, 44, 56, 51, 25, 102, 103, 39, 111, 53, 118, 38, 110, 50, 27, 106, 107, 62]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [17, 60, 5]
  Fragment all atoms: [17, 92, 93, 18, 94, 95, 61, 60, 5, 76, 77, 78]
  

• C₆H₈N₁O₃
  Fragment probability: 0.54
  Fragment mass: 115.107
  Fragment main chain atoms: [17, 18, 61, 40, 44]
  Fragment all atoms: [17, 92, 93, 60, 18, 94, 95, 61, 40, 112, 25, 102, 103, 39, 111, 44, 56, 51]
  

• C₉H₁₂N₂O₆
  Fragment probability: 0.60
  Fragment mass: 227.21339999999998
  Fragment main chain atoms: [17, 18, 61, 40, 25, 39, 38, 50, 43]
  Fragment all atoms: [17, 92, 93, 60, 18, 94, 95, 61, 40, 112, 44, 56, 51, 25, 102, 103, 39, 111, 53, 118, 38, 110, 27, 106, 107, 62, 50, 43, 55]
  

• C₉H₁₅N₂O₅
  Fragment probability: 0.62
  Fragment mass: 218.22640000000004
  Fragment main chain atoms: [27, 38, 39, 25, 40, 61, 18, 17, 60, 5]
  Fragment all atoms: [27, 106, 107, 62, 38, 110, 50, 39, 111, 53, 118, 25, 102, 103, 40, 112, 44, 56, 51, 61, 18, 94, 95, 17, 92, 93, 60, 5, 76, 77, 78]
  

• C₆H₈N₂O₄
  Fragment probability: 0.57
  Fragment mass: 159.1396
  Fragment main chain atoms: [27, 38, 39, 25, 40, 44]
  Fragment all atoms: [27, 106, 107, 62, 38, 110, 50, 39, 111, 53, 118, 25, 102, 103, 40, 112, 61, 44, 56, 51]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 112.10640000000001
  Fragment main chain atoms: [27, 38, 50, 43]
  Fragment all atoms: [27, 106, 107, 62, 38, 110, 39, 111, 25, 102, 103, 53, 118, 50, 43, 55]
  

• C₆H₆N₁O₁
  Fragment probability: 0.31
  Fragment mass: 79.0997
  Fragment main chain atoms: [3, 29, 49, 42]
  Fragment all atoms: [3, 70, 71, 72, 29, 109, 31, 15, 16, 90, 91, 49, 42, 54]
  

• C₇H₁₁N₁O₃
  Fragment probability: 0.57
  Fragment mass: 130.1414
  Fragment main chain atoms: [5, 60, 17, 18, 61, 40, 44]
  Fragment all atoms: [5, 76, 77, 78, 60, 17, 92, 93, 18, 94, 95, 61, 40, 112, 25, 102, 103, 39, 111, 44, 56, 51]
  

• C₇H₈N₂O₅
  Fragment probability: 0.56
  Fragment mass: 183.161
  Fragment main chain atoms: [44, 40, 25, 39, 38, 50, 43]
  Fragment all atoms: [44, 56, 51, 40, 112, 61, 25, 102, 103, 39, 111, 53, 118, 38, 110, 27, 106, 107, 62, 50, 43, 55]
  

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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