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

Submission ID: CTW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.78

List of identified carbohydrate fragments:

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 131.1295
  Fragment main chain atoms: [11, 1, 2, 14, 20]
  Fragment all atoms: [11, 57, 58, 39, 1, 41, 42, 2, 43, 44, 14, 59, 24, 20, 31, 32, 66]
  

• C₇H₁₂N₁O₃
  Fragment probability: 0.60
  Fragment mass: 195.11
  Fragment main chain atoms: [11, 39, 40, 26, 16, 22]
  Fragment all atoms: [11, 57, 58, 1, 41, 42, 2, 43, 44, 39, 40, 26, 16, 61, 8, 51, 52, 10, 55, 56, 22, 36, 35, 68]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [18, 10, 8, 16, 22]
  Fragment all atoms: [18, 29, 28, 65, 10, 55, 56, 8, 51, 52, 16, 61, 26, 22, 36, 35, 68]
  

• C₉H₁₂N₂O₅
  Fragment probability: 0.55
  Fragment mass: 216.19080000000002
  Fragment main chain atoms: [20, 14, 24, 17, 9, 7, 15, 21]
  Fragment all atoms: [20, 31, 32, 66, 14, 59, 2, 43, 44, 1, 41, 42, 24, 17, 27, 9, 53, 54, 7, 49, 50, 15, 60, 25, 21, 34, 33, 67]
  

• C₅H₆N₁O₃
  Fragment probability: 0.55
  Fragment mass: 111.0985
  Fragment main chain atoms: [21, 15, 25, 19]
  Fragment all atoms: [21, 34, 33, 67, 15, 60, 7, 49, 50, 9, 53, 54, 25, 19, 30]
  

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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