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

Submission ID: 8JD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [16, 17, 22, 42, 13]
  Fragment all atoms: [16, 73, 32, 81, 17, 74, 33, 82, 22, 76, 30, 42, 13, 72, 9, 66, 67, 40]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 40, 44, 43, 45, 41, 10]
  Fragment all atoms: [9, 66, 67, 40, 44, 43, 45, 41, 10, 68, 69, 23, 3, 2, 18, 53, 54, 55, 50, 51, 52, 75]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 23, 2]
  Fragment all atoms: [10, 68, 69, 41, 23, 3, 18, 53, 54, 55, 75, 21, 34, 83, 2, 50, 51, 52]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 23, 18, 21]
  Fragment all atoms: [10, 68, 69, 41, 23, 3, 2, 53, 54, 55, 50, 51, 52, 18, 75, 34, 83, 21, 35, 26]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 23]
  Fragment all atoms: [10, 68, 69, 41, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 23]
  Fragment all atoms: [2, 50, 51, 52, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 23]
  Fragment all atoms: [3, 53, 54, 55, 23]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [21, 18, 23]
  Fragment all atoms: [21, 35, 26, 18, 75, 34, 83, 23]
  

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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