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

Submission ID: WCA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [24, 23, 29, 53, 19]
  Fragment all atoms: [24, 88, 54, 23, 87, 41, 96, 29, 90, 37, 53, 19, 86, 13, 80, 81, 51]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [13, 51, 57, 55, 58, 52, 14]
  Fragment all atoms: [13, 80, 81, 51, 57, 55, 58, 52, 14, 82, 83, 30, 1, 2, 25, 60, 61, 62, 63, 64, 65, 89]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 30, 1]
  Fragment all atoms: [14, 82, 83, 52, 30, 2, 25, 63, 64, 65, 89, 28, 42, 97, 1, 60, 61, 62]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [14, 30, 25, 28]
  Fragment all atoms: [14, 82, 83, 52, 30, 1, 2, 60, 61, 62, 63, 64, 65, 25, 89, 42, 97, 28, 43, 33]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 30]
  Fragment all atoms: [14, 82, 83, 52, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 30]
  Fragment all atoms: [1, 60, 61, 62, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 30]
  Fragment all atoms: [2, 63, 64, 65, 30]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [28, 25, 30]
  Fragment all atoms: [28, 43, 33, 25, 89, 42, 97, 30]
  

• C₃H₂O₁
  Fragment probability: 0.33
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [5, 8, 21]
  Fragment all atoms: [5, 68, 8, 71, 21, 40]
  

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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