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

Submission ID: 5TW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.32

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [34, 33, 39, 66, 30]
  Fragment all atoms: [34, 126, 67, 33, 125, 53, 133, 39, 128, 50, 66, 30, 124, 19, 113, 114, 64]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [19, 64, 70, 68, 71, 65, 20]
  Fragment all atoms: [19, 113, 114, 64, 70, 68, 71, 65, 20, 115, 116, 41, 35, 2, 3, 127, 76, 77, 78, 79, 80, 81]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [20, 41, 2]
  Fragment all atoms: [20, 115, 116, 65, 41, 35, 3, 127, 38, 54, 134, 79, 80, 81, 2, 76, 77, 78]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [20, 41, 35, 38]
  Fragment all atoms: [20, 115, 116, 65, 41, 2, 3, 76, 77, 78, 79, 80, 81, 35, 127, 54, 134, 38, 55, 46]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [20, 41]
  Fragment all atoms: [20, 115, 116, 65, 41]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 41]
  Fragment all atoms: [2, 76, 77, 78, 41]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 41]
  Fragment all atoms: [3, 79, 80, 81, 41]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [38, 35, 41]
  Fragment all atoms: [38, 55, 46, 35, 127, 54, 134, 41]
  

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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