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

Submission ID: CJ8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.76
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₇H₁₁N₂O₄
  Fragment probability: 0.59
  Fragment mass: 157.16670000000002
  Fragment main chain atoms: [1, 3, 5, 11, 9, 7, 8]
  Fragment all atoms: [1, 17, 18, 19, 3, 23, 24, 5, 27, 28, 11, 9, 15, 7, 31, 13, 35, 8, 32, 10, 16, 12, 14, 36]
  

• C₇H₁₁N₂O₄
  Fragment probability: 0.59
  Fragment mass: 157.16670000000002
  Fragment main chain atoms: [2, 4, 6, 12, 10, 8, 7]
  Fragment all atoms: [2, 20, 21, 22, 4, 25, 26, 6, 29, 30, 12, 10, 16, 8, 32, 14, 36, 7, 31, 9, 15, 11, 13, 35]
  

• C₄H₄N₂O₄
  Fragment probability: 0.76
  Fragment mass: 82.05739999999999
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 31, 9, 15, 11, 13, 35, 8, 32, 10, 16, 12, 14, 36]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [7, 9]
  Fragment all atoms: [7, 31, 13, 35, 9, 15, 11]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 71.0546
  Fragment main chain atoms: [8, 10]
  Fragment all atoms: [8, 32, 14, 36, 10, 16, 12]
  

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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