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

Submission ID: BVT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₅H₇O₄
  Fragment probability: 1.00
  Fragment mass: 131.1064
  Fragment main chain atoms: [39, 37, 33, 75, 45]
  Fragment all atoms: [39, 127, 76, 37, 125, 62, 140, 33, 123, 22, 115, 116, 73, 75, 45, 129]
  

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [36, 38, 44, 74, 32]
  Fragment all atoms: [36, 124, 61, 139, 38, 126, 63, 141, 44, 128, 58, 74, 32, 122, 21, 113, 114, 72]
  

• C₅H₅N₂O₃
  Fragment probability: 1.00
  Fragment mass: 162.1668
  Fragment main chain atoms: [76, 39, 45, 80, 47]
  Fragment all atoms: [76, 39, 127, 37, 125, 33, 123, 62, 140, 45, 129, 75, 80, 47, 54, 53]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [21, 72, 78, 77, 79, 73, 22]
  Fragment all atoms: [21, 113, 114, 72, 78, 77, 79, 73, 22, 115, 116]
  

• 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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