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

Submission ID: ZZI
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₁₄N₁O₄
  Fragment probability: 0.73
  Fragment mass: 204.22300000000004
  Fragment main chain atoms: [7, 8, 9, 10, 11, 5, 3, 1]
  Fragment all atoms: [7, 30, 31, 12, 34, 8, 32, 13, 35, 9, 33, 14, 36, 10, 15, 11, 5, 26, 27, 3, 22, 23, 1, 16, 17, 18]
  

• C₇H₁₄N₁O₄
  Fragment probability: 0.73
  Fragment mass: 204.22300000000004
  Fragment main chain atoms: [7, 8, 9, 10, 11, 6, 4, 2]
  Fragment all atoms: [7, 30, 31, 12, 34, 8, 32, 13, 35, 9, 33, 14, 36, 10, 15, 11, 6, 28, 29, 4, 24, 25, 2, 19, 20, 21]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 30, 31, 12, 34, 8, 32, 13, 35]
  

• C₄H₇N₁O₄
  Fragment probability: 0.88
  Fragment mass: 102.08840000000001
  Fragment main chain atoms: [7, 8, 9]
  Fragment all atoms: [7, 30, 31, 12, 34, 8, 32, 13, 35, 9, 33, 10, 15, 11, 14, 36]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 33, 14, 36, 10, 15, 11]
  

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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