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

Submission ID: YNC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [29, 28, 34, 57, 24]
  Fragment all atoms: [29, 109, 58, 28, 108, 45, 116, 34, 111, 42, 57, 24, 107, 20, 101, 102, 55]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [20, 55, 61, 59, 62, 56, 21]
  Fragment all atoms: [20, 101, 102, 55, 61, 59, 62, 56, 21, 103, 104, 35, 3, 30, 2, 68, 69, 70, 110, 65, 66, 67]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [21, 35, 2]
  Fragment all atoms: [21, 103, 104, 56, 35, 3, 30, 68, 69, 70, 110, 33, 46, 117, 2, 65, 66, 67]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [21, 35, 30, 33]
  Fragment all atoms: [21, 103, 104, 56, 35, 3, 2, 68, 69, 70, 65, 66, 67, 30, 110, 46, 117, 33, 47, 38]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [21, 35]
  Fragment all atoms: [21, 103, 104, 56, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 35]
  Fragment all atoms: [2, 65, 66, 67, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 35]
  Fragment all atoms: [3, 68, 69, 70, 35]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [33, 30, 35]
  Fragment all atoms: [33, 47, 38, 30, 110, 46, 117, 35]
  

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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