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

Submission ID: GR4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.71

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [32, 31, 30, 25, 51, 33, 48, 100, 108, 47, 99, 107, 46, 98, 106]
  Fragment all atoms: [32, 31, 30, 25, 93, 16, 86, 87, 40, 102, 51, 33, 101, 52, 48, 100, 108, 47, 99, 107, 46, 98, 106]
  

• C₁₅H₂₁O₃
  Fragment probability: 1.00
  Fragment mass: 165.20850000000002
  Fragment main chain atoms: [24, 14, 38, 37, 29]
  Fragment all atoms: [24, 92, 44, 104, 14, 83, 84, 38, 22, 17, 7, 23, 71, 91, 88, 89, 41, 103, 37, 27, 6, 95, 13, 81, 82, 45, 105, 68, 69, 70, 29, 97, 20, 90, 12, 15, 79, 80, 85]
  

• C₇H₆O₂
  Fragment probability: 0.36
  Fragment mass: 94.111
  Fragment main chain atoms: [15, 20, 12, 21]
  Fragment all atoms: [15, 85, 39, 20, 90, 29, 97, 24, 37, 92, 12, 79, 80, 21, 43]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 18]
  Fragment all atoms: [1, 53, 54, 55, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 18]
  Fragment all atoms: [2, 56, 57, 58, 18]
  

• C₇H₁₀O₁
  Fragment probability: 0.43
  Fragment mass: 51.0665
  Fragment main chain atoms: [11, 21]
  Fragment all atoms: [11, 78, 18, 1, 2, 53, 54, 55, 56, 57, 58, 21, 12, 79, 80, 20, 90, 43]
  

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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