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

Submission ID: JBT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [23, 25, 35, 77, 17]
  Fragment all atoms: [23, 123, 54, 141, 25, 125, 56, 143, 35, 130, 52, 77, 17, 120, 9, 109, 110, 73]
  

• C₆H₁₀N₁O₄
  Fragment probability: 1.00
  Fragment mass: 161.15540000000004
  Fragment main chain atoms: [20, 24, 26, 37, 76, 15, 124, 55, 142, 126, 57, 144]
  Fragment all atoms: [20, 122, 48, 24, 26, 37, 132, 80, 76, 15, 118, 1, 89, 90, 91, 124, 55, 142, 126, 57, 144]
  

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [28, 27, 36, 78, 18]
  Fragment all atoms: [28, 128, 79, 27, 127, 58, 145, 36, 131, 51, 78, 18, 121, 10, 111, 112, 74]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [10, 74, 84, 81, 86, 75, 11]
  Fragment all atoms: [10, 111, 112, 74, 84, 81, 86, 75, 11, 113, 114, 39, 3, 4, 29, 95, 96, 97, 98, 99, 100, 129]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 39, 3]
  Fragment all atoms: [11, 113, 114, 75, 39, 4, 29, 98, 99, 100, 129, 34, 59, 146, 3, 95, 96, 97]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 39, 29, 34]
  Fragment all atoms: [11, 113, 114, 75, 39, 3, 4, 95, 96, 97, 98, 99, 100, 29, 129, 59, 146, 34, 61, 43]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 39]
  Fragment all atoms: [11, 113, 114, 75, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 39]
  Fragment all atoms: [3, 95, 96, 97, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [4, 39]
  Fragment all atoms: [4, 98, 99, 100, 39]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [34, 29, 39]
  Fragment all atoms: [34, 61, 43, 29, 129, 59, 146, 39]
  

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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