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

Submission ID: 51H
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.78

List of identified carbohydrate fragments:

• C₆H₉N₁O₅
  Fragment probability: 1.00
  Fragment mass: 177.15480000000002
  Fragment main chain atoms: [23, 15, 17, 13, 50, 28, 41, 75, 99]
  Fragment all atoms: [23, 81, 53, 15, 74, 33, 17, 13, 72, 4, 61, 62, 39, 97, 50, 28, 84, 52, 41, 75, 99]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [18, 19, 26, 48, 14]
  Fragment all atoms: [18, 76, 42, 100, 19, 77, 43, 101, 26, 82, 38, 48, 14, 73, 5, 63, 64, 47]
  

• C₆H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 160.17060000000004
  Fragment main chain atoms: [8, 21, 20, 22, 9, 1]
  Fragment all atoms: [8, 67, 30, 21, 79, 51, 20, 78, 44, 102, 22, 80, 52, 9, 68, 31, 1, 55, 56]
  

• C₆H₉N₂O₃
  Fragment probability: 1.00
  Fragment mass: 161.1785
  Fragment main chain atoms: [10, 2, 11, 12, 49, 27, 40, 70, 98]
  Fragment all atoms: [10, 69, 32, 2, 57, 58, 11, 12, 71, 3, 59, 60, 29, 49, 27, 83, 51, 40, 70, 98]
  

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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