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

Submission ID: A1S
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [20, 19, 25, 47, 16]
  Fragment all atoms: [20, 87, 48, 19, 86, 35, 94, 25, 89, 33, 47, 16, 85, 11, 78, 79, 45]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [11, 45, 51, 49, 52, 46, 12]
  Fragment all atoms: [11, 78, 79, 45, 51, 49, 52, 46, 12, 80, 81, 26, 4, 3, 21, 63, 64, 65, 60, 61, 62, 88]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [12, 26, 3]
  Fragment all atoms: [12, 80, 81, 46, 26, 4, 21, 63, 64, 65, 88, 24, 36, 95, 3, 60, 61, 62]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [12, 26, 21, 24]
  Fragment all atoms: [12, 80, 81, 46, 26, 4, 3, 63, 64, 65, 60, 61, 62, 21, 88, 36, 95, 24, 37, 29]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [12, 26]
  Fragment all atoms: [12, 80, 81, 46, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 26]
  Fragment all atoms: [3, 60, 61, 62, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [4, 26]
  Fragment all atoms: [4, 63, 64, 65, 26]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [24, 21, 26]
  Fragment all atoms: [24, 37, 29, 21, 88, 36, 95, 26]
  

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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