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

Submission ID: BHW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₇H₁₁O₅
  Fragment probability: 1.00
  Fragment mass: 175.15880000000004
  Fragment main chain atoms: [38, 52, 79, 54, 44, 42, 63, 123, 138]
  Fragment all atoms: [38, 52, 129, 73, 79, 54, 7, 6, 99, 100, 101, 96, 97, 98, 44, 127, 71, 42, 125, 77, 63, 123, 138]
  

• C₇H₁₁O₅
  Fragment probability: 1.00
  Fragment mass: 175.15880000000004
  Fragment main chain atoms: [39, 43, 45, 55, 80, 53, 124, 64, 139]
  Fragment all atoms: [39, 43, 126, 78, 45, 128, 72, 55, 8, 9, 102, 103, 104, 105, 106, 107, 80, 53, 130, 74, 124, 64, 139]
  

• C₁₀H₆N₁O₃
  Fragment probability: 1.00
  Fragment mass: 149.1035
  Fragment main chain atoms: [36, 34, 50, 75, 40, 26]
  Fragment all atoms: [36, 61, 136, 34, 59, 50, 69, 75, 40, 24, 4, 31, 90, 91, 92, 26, 14, 116, 18, 120]
  

• C₁₀H₆N₁O₃
  Fragment probability: 1.00
  Fragment mass: 149.10350000000003
  Fragment main chain atoms: [51, 76, 41, 27, 37, 35]
  Fragment all atoms: [51, 70, 76, 41, 25, 5, 32, 93, 94, 95, 27, 15, 117, 19, 121, 37, 62, 137, 35, 60]
  

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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