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

Submission ID: 93M
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.31

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [32, 31, 37, 68, 25]
  Fragment all atoms: [32, 117, 69, 31, 116, 54, 127, 37, 119, 49, 68, 25, 115, 18, 106, 107, 66]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [18, 66, 72, 70, 73, 67, 20]
  Fragment all atoms: [18, 106, 107, 66, 72, 70, 73, 67, 20, 110, 111, 39, 1, 2, 33, 75, 76, 77, 78, 79, 80, 118]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [20, 39, 1]
  Fragment all atoms: [20, 110, 111, 67, 39, 2, 33, 78, 79, 80, 118, 36, 55, 128, 1, 75, 76, 77]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [20, 39, 33, 36]
  Fragment all atoms: [20, 110, 111, 67, 39, 1, 2, 75, 76, 77, 78, 79, 80, 33, 118, 55, 128, 36, 56, 43]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [20, 39]
  Fragment all atoms: [20, 110, 111, 67, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 39]
  Fragment all atoms: [1, 75, 76, 77, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 39]
  Fragment all atoms: [2, 78, 79, 80, 39]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [36, 33, 39]
  Fragment all atoms: [36, 56, 43, 33, 118, 55, 128, 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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