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

Submission ID: 48Q
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.38
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₉H₁₂N₁O₁
  Fragment probability: 0.37
  Fragment mass: 138.18650000000002
  Fragment main chain atoms: [3, 39, 40, 28, 36, 35]
  Fragment all atoms: [3, 54, 55, 56, 39, 4, 32, 57, 58, 59, 17, 27, 79, 93, 40, 28, 94, 95, 36, 96, 44, 99, 35]
  

• C₁₂H₁₃N₂O₂
  Fragment probability: 0.33
  Fragment mass: 177.22250000000003
  Fragment main chain atoms: [3, 39, 40, 28, 36, 35, 41, 37]
  Fragment all atoms: [3, 54, 55, 56, 39, 4, 32, 57, 58, 59, 17, 27, 79, 93, 40, 28, 94, 95, 36, 96, 44, 99, 35, 23, 89, 29, 41, 37, 45]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 39]
  Fragment all atoms: [4, 57, 58, 59, 39]
  

• C₈H₇N₁O₂
  Fragment probability: 0.32
  Fragment mass: 106.1019
  Fragment main chain atoms: [23, 35, 41, 37]
  Fragment all atoms: [23, 89, 29, 15, 16, 77, 78, 35, 36, 96, 28, 94, 95, 44, 99, 41, 37, 45]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 138.18650000000002
  Fragment main chain atoms: [35, 36, 28, 40, 39]
  Fragment all atoms: [35, 36, 96, 44, 99, 28, 94, 95, 40, 39]
  

• C₇H₅N₂O₂
  Fragment probability: 0.28
  Fragment mass: 177.22250000000003
  Fragment main chain atoms: [37, 41, 35, 36, 28, 40, 39]
  Fragment all atoms: [37, 45, 41, 35, 23, 89, 29, 36, 96, 44, 99, 28, 94, 95, 40, 39]
  

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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