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

Submission ID: 1HA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.38

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [25, 24, 30, 55, 20]
  Fragment all atoms: [25, 90, 56, 24, 89, 42, 98, 30, 92, 39, 55, 20, 88, 13, 82, 83, 53]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [13, 53, 59, 57, 60, 54, 14]
  Fragment all atoms: [13, 82, 83, 53, 59, 57, 60, 54, 14, 84, 85, 32, 2, 1, 26, 65, 66, 67, 62, 63, 64, 91]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 32, 1]
  Fragment all atoms: [14, 84, 85, 54, 32, 2, 26, 65, 66, 67, 91, 29, 43, 99, 1, 62, 63, 64]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [14, 32, 26, 29]
  Fragment all atoms: [14, 84, 85, 54, 32, 2, 1, 65, 66, 67, 62, 63, 64, 26, 91, 43, 99, 29, 44, 35]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [14, 32]
  Fragment all atoms: [14, 84, 85, 54, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 32]
  Fragment all atoms: [1, 62, 63, 64, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 32]
  Fragment all atoms: [2, 65, 66, 67, 32]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [29, 26, 32]
  Fragment all atoms: [29, 44, 35, 26, 91, 43, 99, 32]
  

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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