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

Submission ID: 0ET
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [26, 25, 31, 54, 22]
  Fragment all atoms: [26, 105, 55, 25, 104, 42, 113, 31, 107, 39, 54, 22, 103, 16, 94, 95, 52]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [16, 52, 58, 56, 59, 53, 18]
  Fragment all atoms: [16, 94, 95, 52, 58, 56, 59, 53, 18, 98, 99, 32, 2, 3, 27, 64, 65, 66, 67, 68, 69, 106]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [18, 32, 2]
  Fragment all atoms: [18, 98, 99, 53, 32, 3, 27, 67, 68, 69, 106, 30, 43, 114, 2, 64, 65, 66]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [18, 32, 27, 30]
  Fragment all atoms: [18, 98, 99, 53, 32, 2, 3, 64, 65, 66, 67, 68, 69, 27, 106, 43, 114, 30, 44, 35]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [18, 32]
  Fragment all atoms: [18, 98, 99, 53, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 32]
  Fragment all atoms: [2, 64, 65, 66, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 32]
  Fragment all atoms: [3, 67, 68, 69, 32]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [30, 27, 32]
  Fragment all atoms: [30, 44, 35, 27, 106, 43, 114, 32]
  

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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