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

Submission ID: NMZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.84

List of identified carbohydrate fragments:

• C₅H₈O₅
  Fragment probability: 1.00
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [20, 22, 12, 46, 27]
  Fragment all atoms: [20, 75, 42, 101, 22, 77, 48, 12, 67, 6, 60, 61, 36, 95, 46, 27, 81, 49]
  

• C₆H₉N₂O₄
  Fragment probability: 1.00
  Fragment mass: 177.17790000000005
  Fragment main chain atoms: [15, 19, 17, 11, 45, 26, 41, 74, 100, 72, 39, 98]
  Fragment all atoms: [15, 70, 34, 19, 17, 11, 66, 5, 58, 59, 31, 45, 26, 80, 48, 41, 74, 100, 72, 39, 98]
  

• C₆H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 160.1706
  Fragment main chain atoms: [14, 18, 13, 10, 44, 25, 40, 73, 99]
  Fragment all atoms: [14, 69, 33, 18, 13, 68, 10, 65, 4, 56, 57, 30, 44, 25, 79, 47, 40, 73, 99]
  

• C₆H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 159.1627
  Fragment main chain atoms: [3, 7, 21, 23, 16, 8]
  Fragment all atoms: [3, 54, 55, 7, 62, 32, 21, 76, 47, 23, 78, 49, 16, 71, 38, 97, 8, 63, 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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