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

Submission ID: 52O
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [18, 17, 23, 48, 14]
  Fragment all atoms: [18, 86, 49, 17, 85, 35, 93, 23, 88, 33, 48, 14, 84, 10, 78, 79, 46]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 46, 52, 50, 53, 47, 11]
  Fragment all atoms: [10, 78, 79, 46, 52, 50, 53, 47, 11, 80, 81, 26, 4, 5, 19, 64, 65, 66, 67, 68, 69, 87]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 26, 4]
  Fragment all atoms: [11, 80, 81, 47, 26, 5, 19, 67, 68, 69, 87, 22, 36, 94, 4, 64, 65, 66]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 26, 19, 22]
  Fragment all atoms: [11, 80, 81, 47, 26, 4, 5, 64, 65, 66, 67, 68, 69, 19, 87, 36, 94, 22, 37, 29]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 26]
  Fragment all atoms: [11, 80, 81, 47, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [1, 25]
  Fragment all atoms: [1, 55, 56, 57, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 58, 59, 60, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [3, 25]
  Fragment all atoms: [3, 61, 62, 63, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [4, 26]
  Fragment all atoms: [4, 64, 65, 66, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [5, 26]
  Fragment all atoms: [5, 67, 68, 69, 26]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [22, 19, 26]
  Fragment all atoms: [22, 37, 29, 19, 87, 36, 94, 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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