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

Submission ID: CA5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [58, 32, 26, 27, 22]
  Fragment all atoms: [58, 32, 99, 43, 26, 96, 46, 106, 27, 97, 59, 22, 95, 13, 87, 88, 56]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [13, 56, 62, 60, 63, 57, 15]
  Fragment all atoms: [13, 87, 88, 56, 62, 60, 63, 57, 15, 91, 92, 33, 1, 2, 28, 65, 66, 67, 68, 69, 70, 98]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [15, 33, 1]
  Fragment all atoms: [15, 91, 92, 57, 33, 2, 28, 68, 69, 70, 98, 31, 47, 107, 1, 65, 66, 67]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [15, 33, 28, 31]
  Fragment all atoms: [15, 91, 92, 57, 33, 1, 2, 65, 66, 67, 68, 69, 70, 28, 98, 47, 107, 31, 48, 38]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [15, 33]
  Fragment all atoms: [15, 91, 92, 57, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 33]
  Fragment all atoms: [1, 65, 66, 67, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 33]
  Fragment all atoms: [2, 68, 69, 70, 33]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [31, 28, 33]
  Fragment all atoms: [31, 48, 38, 28, 98, 47, 107, 33]
  

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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