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

Submission ID: 1CZ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [20, 19, 25, 51, 14]
  Fragment all atoms: [20, 88, 52, 19, 87, 38, 96, 25, 90, 34, 51, 14, 86, 10, 80, 81, 49]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 49, 55, 53, 56, 50, 11]
  Fragment all atoms: [10, 80, 81, 49, 55, 53, 56, 50, 11, 82, 83, 26, 21, 1, 2, 89, 59, 60, 61, 62, 63, 64]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 26, 1]
  Fragment all atoms: [11, 82, 83, 50, 26, 21, 2, 89, 24, 39, 97, 62, 63, 64, 1, 59, 60, 61]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 26, 21, 24]
  Fragment all atoms: [11, 82, 83, 50, 26, 1, 2, 59, 60, 61, 62, 63, 64, 21, 89, 39, 97, 24, 40, 30]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 26]
  Fragment all atoms: [11, 82, 83, 50, 26]
  

• C₆H₉O₃
  Fragment probability: 0.62
  Fragment mass: 100.1155
  Fragment main chain atoms: [16, 8, 27, 3]
  Fragment all atoms: [16, 36, 37, 95, 8, 76, 77, 27, 9, 78, 79, 17, 41, 98, 3, 65, 66, 67]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [1, 26]
  Fragment all atoms: [1, 59, 60, 61, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [2, 26]
  Fragment all atoms: [2, 62, 63, 64, 26]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [24, 21, 26]
  Fragment all atoms: [24, 40, 30, 21, 89, 39, 97, 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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