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

Submission ID: 2CP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [48, 23, 17, 18, 14]
  Fragment all atoms: [48, 23, 85, 32, 17, 82, 34, 90, 18, 83, 49, 14, 81, 8, 72, 73, 46]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 46, 52, 50, 53, 47, 10]
  Fragment all atoms: [8, 72, 73, 46, 52, 50, 53, 47, 10, 76, 77, 25, 2, 3, 19, 58, 59, 60, 61, 62, 63, 84]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25, 2]
  Fragment all atoms: [10, 76, 77, 47, 25, 3, 19, 61, 62, 63, 84, 22, 35, 91, 2, 58, 59, 60]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 25, 19, 22]
  Fragment all atoms: [10, 76, 77, 47, 25, 2, 3, 58, 59, 60, 61, 62, 63, 19, 84, 35, 91, 22, 36, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25]
  Fragment all atoms: [10, 76, 77, 47, 25]
  

• C₄H₇O₂
  Fragment probability: 0.69
  Fragment mass: 87.0969
  Fragment main chain atoms: [24, 13, 1]
  Fragment all atoms: [24, 37, 38, 92, 13, 80, 9, 74, 75, 1, 55, 56, 57]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 58, 59, 60, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 25]
  Fragment all atoms: [3, 61, 62, 63, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [22, 19, 25]
  Fragment all atoms: [22, 36, 28, 19, 84, 35, 91, 25]
  

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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