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

Submission ID: ZMK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.69
• Compound probability: 0.48

List of identified carbohydrate fragments:

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [13, 19, 1]
  Fragment all atoms: [13, 61, 62, 31, 19, 17, 2, 63, 18, 25, 66, 37, 38, 39, 1, 34, 35, 36]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 19, 17, 18]
  Fragment all atoms: [13, 61, 62, 31, 19, 1, 2, 34, 35, 36, 37, 38, 39, 17, 63, 25, 66, 18, 26, 21]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [13, 19]
  Fragment all atoms: [13, 61, 62, 31, 19]
  

• C₄H₇O₂
  Fragment probability: 0.69
  Fragment mass: 57.071
  Fragment main chain atoms: [15, 30, 3]
  Fragment all atoms: [15, 7, 49, 50, 5, 45, 46, 23, 30, 3, 40, 41, 42]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [1, 19]
  Fragment all atoms: [1, 34, 35, 36, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 19]
  Fragment all atoms: [2, 37, 38, 39, 19]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [18, 17, 19]
  Fragment all atoms: [18, 26, 21, 17, 63, 25, 66, 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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