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

Submission ID: 3TS
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: [23, 26, 16, 47, 30]
  Fragment all atoms: [23, 76, 43, 100, 26, 79, 49, 16, 69, 8, 61, 62, 38, 95, 47, 30, 83, 50]
  

• C₆H₉N₂O₄
  Fragment probability: 1.00
  Fragment mass: 177.17790000000005
  Fragment main chain atoms: [17, 21, 20, 14, 45, 28, 74, 41, 98, 73, 40, 97]
  Fragment all atoms: [17, 70, 35, 21, 20, 14, 67, 6, 57, 58, 32, 45, 28, 81, 49, 74, 41, 98, 73, 40, 97]
  

• C₆H₈N₂O₃
  Fragment probability: 1.00
  Fragment mass: 160.1706
  Fragment main chain atoms: [13, 5, 12, 19, 27, 24]
  Fragment all atoms: [13, 66, 34, 5, 55, 56, 12, 65, 33, 19, 72, 39, 96, 27, 80, 50, 24, 77, 48]
  

• C₆H₉N₁O₅
  Fragment probability: 1.00
  Fragment mass: 177.15480000000002
  Fragment main chain atoms: [22, 18, 29, 46, 15, 25, 42, 75, 99]
  Fragment all atoms: [22, 18, 71, 36, 29, 82, 48, 46, 15, 68, 7, 59, 60, 37, 94, 25, 78, 44, 42, 75, 99]
  

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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