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

Submission ID: GEL
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.45

List of identified carbohydrate fragments:

• C₈H₁₅N₁O₄
  Fragment probability: 0.68
  Fragment mass: 241.17820000000003
  Fragment main chain atoms: [15, 26, 18, 20, 19, 28, 31, 27, 16]
  Fragment all atoms: [15, 62, 63, 12, 56, 57, 10, 52, 53, 26, 18, 68, 69, 20, 72, 29, 19, 70, 71, 28, 31, 27, 16, 64, 65, 14, 60, 61, 21]
  

• C₄H₈O₁
  Fragment probability: 0.62
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [15, 26, 18]
  Fragment all atoms: [15, 62, 63, 12, 56, 57, 10, 52, 53, 26, 18, 68, 69]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [15, 26, 18, 20, 19]
  Fragment all atoms: [15, 62, 63, 12, 56, 57, 10, 52, 53, 26, 18, 68, 69, 20, 72, 29, 19, 70, 71, 28]
  

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [16, 27, 31, 28, 19, 20, 18]
  Fragment all atoms: [16, 64, 65, 14, 60, 61, 21, 27, 31, 28, 19, 70, 71, 20, 72, 29, 18, 68, 69, 26]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [16, 27, 31, 28, 19]
  Fragment all atoms: [16, 64, 65, 14, 60, 61, 21, 27, 31, 28, 19, 70, 71]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [18, 20, 19]
  Fragment all atoms: [18, 68, 69, 26, 20, 72, 29, 19, 70, 71, 28]
  

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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