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

Submission ID: 2GR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₆H₁₀N₂O₃
  Fragment probability: 0.57
  Fragment mass: 210.12460000000004
  Fragment main chain atoms: [9, 24, 25, 16, 11, 14]
  Fragment all atoms: [9, 37, 38, 8, 35, 36, 15, 24, 25, 16, 11, 39, 6, 31, 32, 7, 33, 34, 14, 20, 21, 43]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 83.0884
  Fragment main chain atoms: [9, 8, 15, 13]
  Fragment all atoms: [9, 37, 38, 24, 8, 35, 36, 15, 13, 19]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [12, 7, 6, 11, 14]
  Fragment all atoms: [12, 18, 17, 42, 7, 33, 34, 6, 31, 32, 11, 39, 16, 14, 20, 21, 43]
  

• C₇H₁₀N₂O₄
  Fragment probability: 0.56
  Fragment mass: 234.14600000000002
  Fragment main chain atoms: [14, 11, 16, 25, 24, 9, 8, 15, 13]
  Fragment all atoms: [14, 20, 21, 43, 11, 39, 6, 31, 32, 7, 33, 34, 16, 25, 24, 9, 37, 38, 8, 35, 36, 15, 13, 19]
  

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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