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

Submission ID: COO
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: 145.1131
  Fragment main chain atoms: [19, 18, 24, 47, 14]
  Fragment all atoms: [19, 81, 48, 18, 80, 35, 88, 24, 83, 32, 47, 14, 79, 10, 73, 74, 45]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 45, 51, 49, 52, 46, 11]
  Fragment all atoms: [10, 73, 74, 45, 51, 49, 52, 46, 11, 75, 76, 25, 20, 2, 3, 82, 57, 58, 59, 60, 61, 62]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 25, 2]
  Fragment all atoms: [11, 75, 76, 46, 25, 20, 3, 82, 23, 36, 89, 60, 61, 62, 2, 57, 58, 59]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 25, 20, 23]
  Fragment all atoms: [11, 75, 76, 46, 25, 2, 3, 57, 58, 59, 60, 61, 62, 20, 82, 36, 89, 23, 37, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 25]
  Fragment all atoms: [11, 75, 76, 46, 25]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 4]
  Fragment all atoms: [1, 54, 55, 56, 4, 63]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 57, 58, 59, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 25]
  Fragment all atoms: [3, 60, 61, 62, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [23, 20, 25]
  Fragment all atoms: [23, 37, 28, 20, 82, 36, 89, 25]
  

• C₃H₅
  Fragment probability: 0.42
  Fragment mass: 69.0817
  Fragment main chain atoms: [4, 5]
  Fragment all atoms: [4, 63, 1, 54, 55, 56, 5, 64]
  

• C₄H₅O₁
  Fragment probability: 0.44
  Fragment mass: 69.0817
  Fragment main chain atoms: [4, 5, 16]
  Fragment all atoms: [4, 63, 1, 54, 55, 56, 5, 64, 16, 34]
  

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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