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

Submission ID: BV8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₅H₈O₄
  Fragment probability: 1.00
  Fragment mass: 132.11430000000001
  Fragment main chain atoms: [39, 37, 33, 76, 45]
  Fragment all atoms: [39, 127, 64, 141, 37, 125, 62, 139, 33, 123, 22, 115, 116, 74, 76, 45, 129]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [36, 38, 44, 75, 32]
  Fragment all atoms: [36, 124, 61, 138, 38, 126, 63, 140, 44, 128, 58, 75, 32, 122, 21, 113, 114, 73]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [21, 73, 78, 77, 79, 74, 22]
  Fragment all atoms: [21, 113, 114, 73, 78, 77, 79, 74, 22, 115, 116]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 114.10239999999999
  Fragment main chain atoms: [34, 15, 17, 50, 46]
  Fragment all atoms: [34, 59, 60, 137, 15, 102, 103, 17, 106, 107, 50, 46]
  

• C₃H₇N₁
  Fragment probability: 0.36
  Fragment mass: 58.102
  Fragment main chain atoms: [1, 25, 2]
  Fragment all atoms: [1, 81, 82, 83, 25, 119, 55, 2, 84, 85, 86]
  

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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