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

Submission ID: NKD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₅H₆N₂O₃
  Fragment probability: 1.00
  Fragment mass: 143.1204
  Fragment main chain atoms: [30, 31, 35, 59, 27]
  Fragment all atoms: [30, 94, 50, 106, 31, 95, 51, 107, 35, 96, 46, 59, 27, 18, 88, 40]
  

• C₁₄H₁₇N₅O₅
  Fragment probability: 0.41
  Fragment mass: 326.3045
  Fragment main chain atoms: [36, 26, 42, 37, 41, 25, 32, 44, 29, 19, 45, 2]
  Fragment all atoms: [36, 55, 56, 108, 26, 92, 17, 86, 87, 21, 42, 37, 57, 41, 25, 91, 11, 77, 78, 13, 80, 81, 32, 52, 44, 29, 93, 33, 53, 40, 19, 89, 1, 61, 62, 63, 45, 2, 64, 65, 66]
  

• C₁₄H₁₅N₅O₅
  Fragment probability: 0.38
  Fragment mass: 324.2689
  Fragment main chain atoms: [36, 26, 42, 37, 41, 25, 32, 44, 29, 33, 40, 18]
  Fragment all atoms: [36, 55, 56, 108, 26, 92, 17, 86, 87, 21, 42, 37, 57, 41, 25, 91, 11, 77, 78, 13, 80, 81, 32, 52, 44, 29, 93, 19, 89, 1, 61, 62, 63, 45, 33, 53, 40, 18, 88]
  

• C₅H₈N₂
  Fragment probability: 0.33
  Fragment mass: 113.1374
  Fragment main chain atoms: [1, 19, 45, 2]
  Fragment all atoms: [1, 61, 62, 63, 19, 89, 29, 93, 33, 44, 45, 2, 64, 65, 66]
  

• C₅H₆N₃O₁
  Fragment probability: 0.31
  Fragment mass: 154.14630000000002
  Fragment main chain atoms: [1, 19, 29, 33, 40, 18]
  Fragment all atoms: [1, 61, 62, 63, 19, 89, 45, 29, 93, 44, 33, 53, 40, 18, 88]
  

• C₆H₉N₃O₁
  Fragment probability: 0.37
  Fragment mass: 197.19080000000005
  Fragment main chain atoms: [2, 45, 19, 29, 33, 40, 18]
  Fragment all atoms: [2, 64, 65, 66, 45, 19, 89, 1, 61, 62, 63, 29, 93, 44, 33, 53, 40, 18, 88]
  

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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