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

Submission ID: DG6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.73

List of identified carbohydrate fragments:

• C₆H₁₃O₅
  Fragment probability: 0.88
  Fragment mass: 165.16390000000004
  Fragment main chain atoms: [2, 1, 4, 6, 5, 3]
  Fragment all atoms: [2, 18, 19, 7, 25, 1, 16, 17, 4, 22, 8, 26, 6, 24, 10, 28, 5, 23, 9, 27, 3, 20, 21, 14]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 88.1048
  Fragment main chain atoms: [2, 1, 4]
  Fragment all atoms: [2, 18, 19, 7, 25, 1, 16, 17, 4, 22, 8, 26]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 118.13070000000002
  Fragment main chain atoms: [2, 1, 4, 6]
  Fragment all atoms: [2, 18, 19, 7, 25, 1, 16, 17, 4, 22, 8, 26, 6, 24, 10, 28]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.12280000000001
  Fragment main chain atoms: [3, 5, 6, 4]
  Fragment all atoms: [3, 20, 21, 14, 5, 23, 9, 27, 6, 24, 10, 28, 4, 22, 1, 16, 17, 2, 18, 19, 8, 26]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [3, 5]
  Fragment all atoms: [3, 20, 21, 14, 5, 23, 9, 27]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [3, 5, 6]
  Fragment all atoms: [3, 20, 21, 14, 5, 23, 9, 27, 6, 24, 4, 22, 1, 16, 17, 8, 26, 10, 28]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 70.0896
  Fragment main chain atoms: [4, 6]
  Fragment all atoms: [4, 22, 1, 16, 17, 2, 18, 19, 8, 26, 6, 24, 10, 28]
  

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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