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

Submission ID: 0SH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.42

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [39, 38, 37, 34, 50, 40, 48, 121, 129, 120, 47, 128, 119, 46, 127]
  Fragment all atoms: [39, 38, 37, 34, 117, 30, 111, 112, 42, 124, 50, 40, 122, 49, 48, 121, 129, 120, 47, 128, 119, 46, 127]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [31, 32, 36, 33]
  Fragment all atoms: [31, 113, 114, 49, 32, 115, 41, 36, 118, 45, 126, 33, 116, 28, 107, 108, 26, 103, 104, 43, 125]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [31, 32, 36]
  Fragment all atoms: [31, 113, 114, 49, 32, 115, 41, 36, 118, 45, 126]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [33, 36]
  Fragment all atoms: [33, 116, 28, 107, 108, 26, 103, 104, 43, 125, 36, 118, 32, 115, 31, 113, 114, 41, 45, 126]
  

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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