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

Submission ID: 5BY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.99
• Compound probability: 0.33

List of identified carbohydrate fragments:

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [12, 41, 13]
  Fragment all atoms: [12, 61, 62, 11, 59, 60, 34, 41, 13, 63, 64, 14, 65, 66, 42]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 146.1639
  Fragment main chain atoms: [12, 41, 13, 14, 42, 15]
  Fragment all atoms: [12, 61, 62, 11, 59, 60, 34, 41, 13, 63, 64, 14, 65, 66, 42, 15, 67, 68, 16, 69, 70, 43]
  

• C₈H₁₅N₁O₅
  Fragment probability: 0.74
  Fragment mass: 205.20780000000002
  Fragment main chain atoms: [12, 41, 13, 14, 42, 15, 16, 43, 20]
  Fragment all atoms: [12, 61, 62, 11, 59, 60, 34, 41, 13, 63, 64, 14, 65, 66, 42, 15, 67, 68, 16, 69, 70, 43, 20, 76, 77, 27, 36, 37, 83]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [13, 14, 42, 15]
  Fragment all atoms: [13, 63, 64, 41, 14, 65, 66, 42, 15, 67, 68, 16, 69, 70, 43]
  

• C₆H₁₁O₅
  Fragment probability: 0.88
  Fragment mass: 163.1481
  Fragment main chain atoms: [13, 14, 42, 15, 16, 43, 20]
  Fragment all atoms: [13, 63, 64, 41, 14, 65, 66, 42, 15, 67, 68, 16, 69, 70, 43, 20, 76, 77, 27, 36, 37, 83]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 119.0957
  Fragment main chain atoms: [15, 16, 43, 20]
  Fragment all atoms: [15, 67, 68, 42, 16, 69, 70, 43, 20, 76, 77, 27, 36, 37, 83]
  

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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