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

Submission ID: OXT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.30

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [25, 24, 31, 66, 20]
  Fragment all atoms: [25, 112, 67, 24, 111, 47, 122, 31, 114, 45, 66, 20, 110, 13, 104, 105, 64]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [13, 64, 73, 69, 74, 65, 14]
  Fragment all atoms: [13, 104, 105, 64, 73, 69, 74, 65, 14, 106, 107, 34, 3, 4, 26, 83, 84, 85, 86, 87, 88, 113]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 34, 3]
  Fragment all atoms: [14, 106, 107, 65, 34, 4, 26, 86, 87, 88, 113, 30, 48, 123, 3, 83, 84, 85]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [14, 34, 26, 30]
  Fragment all atoms: [14, 106, 107, 65, 34, 3, 4, 83, 84, 85, 86, 87, 88, 26, 113, 48, 123, 30, 49, 38]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 34]
  Fragment all atoms: [14, 106, 107, 65, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 34]
  Fragment all atoms: [3, 83, 84, 85, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [4, 34]
  Fragment all atoms: [4, 86, 87, 88, 34]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [30, 26, 34]
  Fragment all atoms: [30, 49, 38, 26, 113, 48, 123, 34]
  

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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