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

Submission ID: HDC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [25, 24, 30, 54, 20]
  Fragment all atoms: [25, 101, 55, 24, 100, 42, 109, 30, 103, 38, 54, 20, 99, 15, 92, 93, 52]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [15, 52, 58, 56, 59, 53, 16]
  Fragment all atoms: [15, 92, 93, 52, 58, 56, 59, 53, 16, 94, 95, 31, 26, 2, 3, 102, 64, 65, 66, 67, 68, 69]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [16, 31, 2]
  Fragment all atoms: [16, 94, 95, 53, 31, 26, 3, 102, 29, 43, 110, 67, 68, 69, 2, 64, 65, 66]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [16, 31, 26, 29]
  Fragment all atoms: [16, 94, 95, 53, 31, 2, 3, 64, 65, 66, 67, 68, 69, 26, 102, 43, 110, 29, 44, 34]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [16, 31]
  Fragment all atoms: [16, 94, 95, 53, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 31]
  Fragment all atoms: [2, 64, 65, 66, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 31]
  Fragment all atoms: [3, 67, 68, 69, 31]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [29, 26, 31]
  Fragment all atoms: [29, 44, 34, 26, 102, 43, 110, 31]
  

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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