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

Submission ID: 1C4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [55, 26, 20, 21, 15]
  Fragment all atoms: [55, 26, 93, 36, 20, 90, 41, 100, 21, 91, 56, 15, 89, 9, 80, 81, 53]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 53, 59, 57, 60, 54, 11]
  Fragment all atoms: [9, 80, 81, 53, 59, 57, 60, 54, 11, 84, 85, 28, 2, 1, 22, 65, 66, 67, 62, 63, 64, 92]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 28, 1]
  Fragment all atoms: [11, 84, 85, 54, 28, 2, 22, 65, 66, 67, 92, 25, 42, 101, 1, 62, 63, 64]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [11, 28, 22, 25]
  Fragment all atoms: [11, 84, 85, 54, 28, 2, 1, 65, 66, 67, 62, 63, 64, 22, 92, 42, 101, 25, 43, 31]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [11, 28]
  Fragment all atoms: [11, 84, 85, 54, 28]
  

• C₅H₇N₁O₄
  Fragment probability: 0.68
  Fragment mass: 146.121
  Fragment main chain atoms: [18, 4, 3, 14, 27]
  Fragment all atoms: [18, 39, 40, 99, 4, 70, 71, 3, 68, 69, 14, 88, 35, 27, 44, 45, 102]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 28]
  Fragment all atoms: [1, 62, 63, 64, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 28]
  Fragment all atoms: [2, 65, 66, 67, 28]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [25, 22, 28]
  Fragment all atoms: [25, 43, 31, 22, 92, 42, 101, 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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