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

Submission ID: 1VU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.44

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [46, 23, 17, 18, 13]
  Fragment all atoms: [46, 23, 82, 31, 17, 79, 34, 87, 18, 80, 47, 13, 78, 9, 72, 73, 44]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 44, 50, 48, 51, 45, 10]
  Fragment all atoms: [9, 72, 73, 44, 50, 48, 51, 45, 10, 74, 75, 24, 2, 3, 19, 56, 57, 58, 59, 60, 61, 81]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 24, 2]
  Fragment all atoms: [10, 74, 75, 45, 24, 3, 19, 59, 60, 61, 81, 22, 35, 88, 2, 56, 57, 58]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 24, 19, 22]
  Fragment all atoms: [10, 74, 75, 45, 24, 2, 3, 56, 57, 58, 59, 60, 61, 19, 81, 35, 88, 22, 36, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 24]
  Fragment all atoms: [10, 74, 75, 45, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 56, 57, 58, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 59, 60, 61, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 24]
  Fragment all atoms: [22, 36, 27, 19, 81, 35, 88, 24]
  

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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