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

Submission ID: M5Z
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.82

List of identified carbohydrate fragments:

• C₅H₈O₅
  Fragment probability: 1.00
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [25, 27, 16, 46, 32]
  Fragment all atoms: [25, 81, 43, 104, 27, 83, 50, 16, 72, 10, 65, 66, 38, 99, 46, 32, 88, 51]
  

• C₆H₉N₂O₄
  Fragment probability: 1.00
  Fragment mass: 177.17790000000005
  Fragment main chain atoms: [19, 23, 22, 15, 45, 30, 41, 79, 102, 40, 78, 101]
  Fragment all atoms: [19, 75, 36, 23, 22, 15, 71, 9, 63, 64, 33, 45, 30, 86, 50, 41, 79, 102, 40, 78, 101]
  

• C₆H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 160.1706
  Fragment main chain atoms: [14, 8, 13, 21, 29, 26]
  Fragment all atoms: [14, 70, 35, 8, 61, 62, 13, 69, 34, 21, 77, 39, 100, 29, 85, 51, 26, 82, 49]
  

• C₆H₈N₁O₅
  Fragment probability: 1.00
  Fragment mass: 176.14690000000002
  Fragment main chain atoms: [24, 20, 31, 47, 17, 28, 42, 80, 103]
  Fragment all atoms: [24, 20, 76, 37, 31, 87, 49, 47, 17, 73, 11, 67, 68, 44, 28, 84, 48, 42, 80, 103]
  

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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