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

Submission ID: 8HB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [47, 22, 16, 17, 13]
  Fragment all atoms: [47, 22, 82, 31, 16, 79, 33, 87, 17, 80, 48, 13, 78, 8, 71, 72, 45]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 45, 51, 49, 52, 46, 9]
  Fragment all atoms: [8, 71, 72, 45, 51, 49, 52, 46, 9, 73, 74, 24, 18, 2, 3, 81, 57, 58, 59, 60, 61, 62]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [9, 24, 2]
  Fragment all atoms: [9, 73, 74, 46, 24, 18, 3, 81, 21, 34, 88, 60, 61, 62, 2, 57, 58, 59]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 24, 18, 21]
  Fragment all atoms: [9, 73, 74, 46, 24, 2, 3, 57, 58, 59, 60, 61, 62, 18, 81, 34, 88, 21, 35, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [9, 24]
  Fragment all atoms: [9, 73, 74, 46, 24]
  

• C₃H₅O₂
  Fragment probability: 0.75
  Fragment mass: 73.0704
  Fragment main chain atoms: [23, 12, 1]
  Fragment all atoms: [23, 37, 36, 89, 12, 77, 1, 54, 55, 56]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 57, 58, 59, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 60, 61, 62, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [21, 18, 24]
  Fragment all atoms: [21, 35, 27, 18, 81, 34, 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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