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

Submission ID: 55X
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.29

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [39, 38, 44, 69, 35]
  Fragment all atoms: [39, 137, 70, 38, 136, 58, 144, 44, 139, 55, 69, 35, 135, 23, 123, 124, 67]
  

• C₆H₁₁O₂
  Fragment probability: 0.62
  Fragment mass: 165.06099999999998
  Fragment main chain atoms: [23, 67, 72, 68, 24]
  Fragment all atoms: [23, 123, 124, 67, 72, 68, 24, 125, 126, 46, 40, 3, 4, 138, 80, 81, 82, 83, 84, 85]
  

• C₇H₁₂N₁O₄
  Fragment probability: 0.67
  Fragment mass: 253.16580000000002
  Fragment main chain atoms: [23, 67, 72, 68, 24, 46, 40, 43]
  Fragment all atoms: [23, 123, 124, 67, 72, 68, 24, 125, 126, 46, 3, 4, 80, 81, 82, 83, 84, 85, 40, 138, 59, 145, 43, 60, 51]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [24, 46, 3]
  Fragment all atoms: [24, 125, 126, 68, 46, 40, 4, 138, 43, 59, 145, 83, 84, 85, 3, 80, 81, 82]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [24, 46, 40, 43]
  Fragment all atoms: [24, 125, 126, 68, 46, 3, 4, 80, 81, 82, 83, 84, 85, 40, 138, 59, 145, 43, 60, 51]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [24, 46]
  Fragment all atoms: [24, 125, 126, 68, 46]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 46]
  Fragment all atoms: [3, 80, 81, 82, 46]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [4, 46]
  Fragment all atoms: [4, 83, 84, 85, 46]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [43, 40, 46]
  Fragment all atoms: [43, 60, 51, 40, 138, 59, 145, 46]
  

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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