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

Submission ID: PAD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₇H₉N₁O₄
  Fragment probability: 1.00
  Fragment mass: 159.1396
  Fragment main chain atoms: [15, 13, 10, 40, 17]
  Fragment all atoms: [15, 58, 31, 69, 13, 56, 29, 67, 10, 54, 4, 48, 49, 38, 40, 17, 60, 8, 2, 46, 27]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [14, 16, 21, 41, 11]
  Fragment all atoms: [14, 57, 30, 68, 16, 59, 32, 70, 21, 61, 28, 41, 11, 55, 5, 50, 51, 39]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 261.0403
  Fragment main chain atoms: [4, 38, 43, 42, 44, 39, 5]
  Fragment all atoms: [4, 48, 49, 38, 43, 42, 44, 39, 5, 50, 51]
  

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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