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

Submission ID: SDX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [55, 25, 19, 20, 15]
  Fragment all atoms: [55, 25, 92, 35, 19, 88, 40, 98, 20, 89, 56, 15, 87, 10, 81, 82, 53]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 53, 59, 57, 60, 54, 11]
  Fragment all atoms: [10, 81, 82, 53, 59, 57, 60, 54, 11, 83, 84, 27, 2, 21, 1, 64, 65, 66, 90, 61, 62, 63]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 132.15720000000002
  Fragment main chain atoms: [11, 27, 21, 24]
  Fragment all atoms: [11, 83, 84, 54, 27, 2, 1, 64, 65, 66, 61, 62, 63, 21, 90, 41, 99, 24, 91, 42, 100, 31]
  

• C₆H₁₁O₂
  Fragment probability: 0.62
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 27, 1]
  Fragment all atoms: [11, 83, 84, 54, 27, 2, 21, 64, 65, 66, 90, 24, 91, 41, 99, 1, 61, 62, 63]
  

• C₅H₁₀O₂
  Fragment probability: 0.70
  Fragment mass: 115.14990000000002
  Fragment main chain atoms: [11, 27, 21]
  Fragment all atoms: [11, 83, 84, 54, 27, 2, 1, 64, 65, 66, 61, 62, 63, 21, 90, 41, 99]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [11, 27]
  Fragment all atoms: [11, 83, 84, 54, 27]
  

• C₆H₇O₅
  Fragment probability: 0.71
  Fragment mass: 130.0985
  Fragment main chain atoms: [17, 9, 28, 26]
  Fragment all atoms: [17, 38, 39, 97, 9, 79, 80, 28, 8, 77, 78, 14, 45, 102, 26, 43, 44, 101]
  

• C₆H₁₂N₁O₂
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [24, 21]
  Fragment all atoms: [24, 91, 42, 100, 31, 21, 90, 27, 2, 1, 11, 64, 65, 66, 61, 62, 63, 83, 84, 41, 99]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 132.15720000000002
  Fragment main chain atoms: [24, 21, 27]
  Fragment all atoms: [24, 91, 42, 100, 31, 21, 90, 41, 99, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 27]
  Fragment all atoms: [1, 61, 62, 63, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 27]
  Fragment all atoms: [2, 64, 65, 66, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 115.1499
  Fragment main chain atoms: [21, 27]
  Fragment all atoms: [21, 90, 41, 99, 27]
  

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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