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

Submission ID: MC4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.55

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [49, 24, 18, 19, 15]
  Fragment all atoms: [49, 24, 86, 33, 18, 83, 36, 91, 19, 84, 50, 15, 82, 9, 76, 77, 47]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 47, 53, 51, 54, 48, 10]
  Fragment all atoms: [9, 76, 77, 47, 53, 51, 54, 48, 10, 78, 79, 26, 4, 20, 3, 65, 66, 67, 85, 62, 63, 64]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 26, 3]
  Fragment all atoms: [10, 78, 79, 48, 26, 4, 20, 65, 66, 67, 85, 23, 37, 92, 3, 62, 63, 64]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 26, 20, 23]
  Fragment all atoms: [10, 78, 79, 48, 26, 4, 3, 65, 66, 67, 62, 63, 64, 20, 85, 37, 92, 23, 38, 29]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [10, 26]
  Fragment all atoms: [10, 78, 79, 48, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 67.0659
  Fragment main chain atoms: [1, 13]
  Fragment all atoms: [1, 56, 57, 58, 13]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 82.1003
  Fragment main chain atoms: [1, 13, 14]
  Fragment all atoms: [1, 56, 57, 58, 13, 25, 39, 14, 2, 59, 60, 61, 34]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 98.0997
  Fragment main chain atoms: [2, 14, 13]
  Fragment all atoms: [2, 59, 60, 61, 14, 34, 13]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 39.0558
  Fragment main chain atoms: [2, 14]
  Fragment all atoms: [2, 59, 60, 61, 14, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 26]
  Fragment all atoms: [3, 62, 63, 64, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [4, 26]
  Fragment all atoms: [4, 65, 66, 67, 26]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [23, 20, 26]
  Fragment all atoms: [23, 38, 29, 20, 85, 37, 92, 26]
  

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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