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

Submission ID: 9ZD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [9, 10, 13, 28, 7]
  Fragment all atoms: [9, 42, 21, 48, 10, 43, 22, 49, 13, 44, 20, 28, 7, 41, 3, 36, 37, 27]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 210.10150000000004
  Fragment main chain atoms: [3, 27, 29, 19, 6, 14]
  Fragment all atoms: [3, 36, 37, 27, 29, 19, 6, 40, 1, 30, 31, 32, 14, 23, 26]
  

• C₅H₉N₁O₃
  Fragment probability: 0.68
  Fragment mass: 225.13590000000002
  Fragment main chain atoms: [3, 27, 29, 19, 6, 14, 26, 2]
  Fragment all atoms: [3, 36, 37, 27, 29, 19, 6, 40, 1, 30, 31, 32, 14, 23, 26, 2, 33, 34, 35]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 87.07710000000002
  Fragment main chain atoms: [14, 6, 1]
  Fragment all atoms: [14, 23, 26, 6, 40, 19, 1, 30, 31, 32]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [14, 26, 2]
  Fragment all atoms: [14, 6, 40, 1, 30, 31, 32, 19, 23, 26, 2, 33, 34, 35]
  

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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