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

Submission ID: 2TX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.38
• Compound probability: 0.77

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 24]
  Fragment all atoms: [1, 32, 33, 34, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 35, 36, 37, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 25]
  Fragment all atoms: [3, 38, 39, 40, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 26]
  Fragment all atoms: [4, 41, 42, 43, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 27]
  Fragment all atoms: [5, 44, 45, 46, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 28]
  Fragment all atoms: [6, 47, 48, 49, 28]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [14, 24]
  Fragment all atoms: [14, 66, 11, 60, 61, 17, 69, 70, 24]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [15, 25]
  Fragment all atoms: [15, 67, 9, 56, 57, 10, 58, 59, 25]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [16, 26]
  Fragment all atoms: [16, 68, 10, 58, 59, 9, 56, 57, 26]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [20, 27]
  Fragment all atoms: [20, 75, 12, 62, 63, 18, 71, 72, 27]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [21, 28]
  Fragment all atoms: [21, 76, 13, 64, 65, 19, 73, 74, 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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