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

Submission ID: DW8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₉H₁₆N₁O₃
  Fragment probability: 0.58
  Fragment mass: 175.2248
  Fragment main chain atoms: [13, 37, 15, 17, 39, 18, 16, 38, 14]
  Fragment all atoms: [13, 60, 61, 10, 54, 55, 25, 37, 15, 64, 65, 17, 68, 69, 39, 18, 70, 71, 16, 66, 67, 38, 14, 62, 63, 12, 58, 59, 29]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [13, 37, 15]
  Fragment all atoms: [13, 60, 61, 10, 54, 55, 25, 37, 15, 64, 65, 17, 68, 69, 39]
  

• C₇H₁₂O₃
  Fragment probability: 0.64
  Fragment mass: 132.1572
  Fragment main chain atoms: [13, 37, 15, 17, 39, 18, 16]
  Fragment all atoms: [13, 60, 61, 10, 54, 55, 25, 37, 15, 64, 65, 17, 68, 69, 39, 18, 70, 71, 16, 66, 67, 38]
  

• C₁₀H₁₆N₁O₄
  Fragment probability: 0.57
  Fragment mass: 199.2462
  Fragment main chain atoms: [13, 37, 15, 17, 39, 18, 16, 38, 14, 12, 29, 27]
  Fragment all atoms: [13, 60, 61, 10, 54, 55, 25, 37, 15, 64, 65, 17, 68, 69, 39, 18, 70, 71, 16, 66, 67, 38, 14, 62, 63, 12, 58, 59, 29, 27, 33]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [14, 38, 16, 18, 39, 17, 15]
  Fragment all atoms: [14, 62, 63, 12, 58, 59, 29, 38, 16, 66, 67, 18, 70, 71, 39, 17, 68, 69, 15, 64, 65, 37]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [14, 38, 16]
  Fragment all atoms: [14, 62, 63, 12, 58, 59, 29, 38, 16, 66, 67, 18, 70, 71, 39]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 83.0884
  Fragment main chain atoms: [14, 12, 29, 27]
  Fragment all atoms: [14, 62, 63, 38, 12, 58, 59, 29, 27, 33]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [15, 17, 39, 18, 16]
  Fragment all atoms: [15, 64, 65, 37, 17, 68, 69, 39, 18, 70, 71, 16, 66, 67, 38]
  

• C₇H₁₂N₁O₄
  Fragment probability: 0.67
  Fragment mass: 171.1932
  Fragment main chain atoms: [15, 17, 39, 18, 16, 38, 14, 12, 29, 27]
  Fragment all atoms: [15, 64, 65, 37, 17, 68, 69, 39, 18, 70, 71, 16, 66, 67, 38, 14, 62, 63, 12, 58, 59, 29, 27, 33]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 127.1408
  Fragment main chain atoms: [16, 38, 14, 12, 29, 27]
  Fragment all atoms: [16, 66, 67, 18, 70, 71, 39, 38, 14, 62, 63, 12, 58, 59, 29, 27, 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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