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

Submission ID: 31B
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₆H₈N₂O₄
  Fragment probability: 1.00
  Fragment mass: 173.14630000000002
  Fragment main chain atoms: [49, 21, 20, 19, 16]
  Fragment all atoms: [49, 21, 80, 25, 35, 34, 20, 79, 38, 88, 19, 78, 37, 87, 16, 77, 12, 72, 73, 47]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 83.0884
  Fragment main chain atoms: [11, 46, 27]
  Fragment all atoms: [11, 70, 71, 10, 68, 69, 30, 46, 27, 41]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 172.1813
  Fragment main chain atoms: [11, 10, 30, 17, 8, 9, 31, 26]
  Fragment all atoms: [11, 70, 71, 46, 10, 68, 69, 30, 17, 36, 8, 64, 65, 9, 66, 67, 31, 26, 40]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [12, 47, 51, 50, 52, 48, 13]
  Fragment all atoms: [12, 72, 73, 47, 51, 50, 52, 48, 13, 74, 75, 28, 1, 2, 22, 53, 54, 55, 56, 57, 58, 81]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 28, 1]
  Fragment all atoms: [13, 74, 75, 48, 28, 2, 22, 56, 57, 58, 81, 26, 39, 89, 1, 53, 54, 55]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [13, 28, 22, 26]
  Fragment all atoms: [13, 74, 75, 48, 28, 1, 2, 53, 54, 55, 56, 57, 58, 22, 81, 39, 89, 26, 40, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [13, 28]
  Fragment all atoms: [13, 74, 75, 48, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 28]
  Fragment all atoms: [1, 53, 54, 55, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 28]
  Fragment all atoms: [2, 56, 57, 58, 28]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [26, 22, 28]
  Fragment all atoms: [26, 40, 31, 22, 81, 39, 89, 28]
  

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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