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

Submission ID: 52H
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [9, 10, 15, 30, 7]
  Fragment all atoms: [9, 46, 23, 53, 10, 47, 24, 54, 15, 49, 22, 30, 7, 45, 4, 41, 42, 29]
  

• C₂H₂N₁O₂
  Fragment probability: 0.76
  Fragment mass: 180.1589
  Fragment main chain atoms: [4, 29, 31, 21, 14]
  Fragment all atoms: [4, 41, 42, 29, 31, 21, 14, 26]
  

• C₄H₄N₁O₃
  Fragment probability: 0.56
  Fragment mass: 253.27220000000003
  Fragment main chain atoms: [4, 29, 31, 21, 14, 11, 16]
  Fragment all atoms: [4, 41, 42, 29, 31, 21, 14, 26, 11, 48, 25, 55, 16]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 115.14989999999999
  Fragment main chain atoms: [1, 16, 11, 14]
  Fragment all atoms: [1, 32, 33, 34, 16, 2, 3, 35, 36, 37, 38, 39, 40, 11, 48, 25, 55, 14, 26, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 87.1398
  Fragment main chain atoms: [1, 16]
  Fragment all atoms: [1, 32, 33, 34, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 87.1398
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 35, 36, 37, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 87.1398
  Fragment main chain atoms: [3, 16]
  Fragment all atoms: [3, 38, 39, 40, 16]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 115.14990000000002
  Fragment main chain atoms: [14, 11, 16]
  Fragment all atoms: [14, 26, 21, 11, 48, 25, 55, 16]
  

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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