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

Submission ID: 22B
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.55
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [1, 39]
  Fragment all atoms: [1, 55, 56, 57, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [2, 40]
  Fragment all atoms: [2, 58, 59, 60, 40]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 41]
  Fragment all atoms: [3, 61, 62, 63, 41]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [4, 42]
  Fragment all atoms: [4, 64, 65, 66, 42]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [5, 43]
  Fragment all atoms: [5, 67, 68, 69, 43]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [6, 44]
  Fragment all atoms: [6, 70, 71, 72, 44]
  

• C₅H₁₁O₁
  Fragment probability: 0.55
  Fragment mass: 56.105999999999995
  Fragment main chain atoms: [7, 47, 8]
  Fragment all atoms: [7, 73, 74, 75, 47, 37, 121, 122, 35, 117, 118, 51, 127, 8, 76, 77, 78]
  

• C₅H₁₁O₁
  Fragment probability: 0.55
  Fragment mass: 56.105999999999995
  Fragment main chain atoms: [9, 48, 10]
  Fragment all atoms: [9, 79, 80, 81, 48, 38, 123, 124, 36, 119, 120, 52, 128, 10, 82, 83, 84]
  

• C₆H₁₁O₁
  Fragment probability: 0.54
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [11, 49, 12]
  Fragment all atoms: [11, 85, 86, 87, 49, 45, 125, 33, 35, 115, 117, 118, 53, 129, 12, 88, 89, 90]
  

• C₆H₁₁O₁
  Fragment probability: 0.54
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [13, 50, 14]
  Fragment all atoms: [13, 91, 92, 93, 50, 46, 126, 34, 36, 116, 119, 120, 54, 130, 14, 94, 95, 96]
  

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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