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

Submission ID: 1XE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₅H₃N₁O₄
  Fragment probability: 1.00
  Fragment mass: 141.0815
  Fragment main chain atoms: [17, 16, 22, 46, 12]
  Fragment all atoms: [17, 47, 16, 34, 81, 22, 30, 46, 12, 7, 65, 66, 44]
  

• C₈H₁₁O₄
  Fragment probability: 0.59
  Fragment mass: 244.03300000000002
  Fragment main chain atoms: [7, 44, 50, 48, 51, 45, 9]
  Fragment all atoms: [7, 65, 66, 12, 17, 46, 44, 50, 48, 51, 45, 9, 69, 70, 23, 1, 2, 18, 53, 54, 55, 56, 57, 58, 74]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 23, 1]
  Fragment all atoms: [9, 69, 70, 45, 23, 2, 18, 56, 57, 58, 74, 21, 35, 82, 1, 53, 54, 55]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 23, 18, 21]
  Fragment all atoms: [9, 69, 70, 45, 23, 1, 2, 53, 54, 55, 56, 57, 58, 18, 74, 35, 82, 21, 36, 26]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 23]
  Fragment all atoms: [9, 69, 70, 45, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 23]
  Fragment all atoms: [1, 53, 54, 55, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 23]
  Fragment all atoms: [2, 56, 57, 58, 23]
  

• C₅H₅N₂O₂
  Fragment probability: 0.38
  Fragment mass: 154.16609999999997
  Fragment main chain atoms: [21, 26, 4, 3, 13, 25, 5]
  Fragment all atoms: [21, 36, 26, 4, 61, 62, 3, 59, 60, 13, 31, 25, 5, 63]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [21, 18, 23]
  Fragment all atoms: [21, 36, 26, 18, 74, 35, 82, 23]
  

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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