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

Submission ID: 1HE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [19, 18, 24, 47, 14]
  Fragment all atoms: [19, 84, 48, 18, 83, 35, 91, 24, 86, 32, 47, 14, 82, 10, 76, 77, 45]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 45, 51, 49, 52, 46, 11]
  Fragment all atoms: [10, 76, 77, 45, 51, 49, 52, 46, 11, 78, 79, 25, 1, 2, 20, 55, 56, 57, 58, 59, 60, 85]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 25, 1]
  Fragment all atoms: [11, 78, 79, 46, 25, 2, 20, 58, 59, 60, 85, 23, 36, 92, 1, 55, 56, 57]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 25, 20, 23]
  Fragment all atoms: [11, 78, 79, 46, 25, 1, 2, 55, 56, 57, 58, 59, 60, 20, 85, 36, 92, 23, 37, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 25]
  Fragment all atoms: [11, 78, 79, 46, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 25]
  Fragment all atoms: [1, 55, 56, 57, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 58, 59, 60, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [23, 20, 25]
  Fragment all atoms: [23, 37, 28, 20, 85, 36, 92, 25]
  

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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