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

Submission ID: BAY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.50
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₉H₁₃N₂O₂
  Fragment probability: 0.42
  Fragment mass: 184.2349
  Fragment main chain atoms: [1, 41, 55, 61, 65, 53, 57]
  Fragment all atoms: [1, 81, 82, 83, 41, 147, 2, 84, 85, 86, 55, 153, 67, 61, 73, 65, 53, 151, 35, 135, 136, 43, 57, 155, 69, 161]
  

• C₁₂H₁₈N₃O₃
  Fragment probability: 0.44
  Fragment mass: 212.26810000000003
  Fragment main chain atoms: [1, 41, 55, 61, 65, 53, 57, 58]
  Fragment all atoms: [1, 81, 82, 83, 41, 147, 2, 84, 85, 86, 55, 153, 67, 61, 73, 65, 53, 151, 35, 135, 136, 43, 57, 155, 69, 161, 58, 156, 54, 152, 36, 137, 138, 66, 70, 162]
  

• C₁₂H₁₈N₃O₃
  Fragment probability: 0.44
  Fragment mass: 212.26810000000003
  Fragment main chain atoms: [3, 42, 56, 62, 66, 54, 58, 57]
  Fragment all atoms: [3, 87, 88, 89, 42, 148, 4, 90, 91, 92, 56, 154, 68, 62, 74, 66, 54, 152, 36, 137, 138, 44, 58, 156, 70, 162, 57, 155, 53, 151, 35, 135, 136, 65, 69, 161]
  

• C₉H₁₃N₂O₂
  Fragment probability: 0.42
  Fragment mass: 184.2349
  Fragment main chain atoms: [3, 42, 56, 62, 66, 54, 58]
  Fragment all atoms: [3, 87, 88, 89, 42, 148, 4, 90, 91, 92, 56, 154, 68, 62, 74, 66, 54, 152, 36, 137, 138, 44, 58, 156, 70, 162]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [5, 63]
  Fragment all atoms: [5, 93, 94, 95, 63]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [6, 63]
  Fragment all atoms: [6, 96, 97, 98, 63]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [7, 63]
  Fragment all atoms: [7, 99, 100, 101, 63]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [8, 64]
  Fragment all atoms: [8, 102, 103, 104, 64]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [9, 64]
  Fragment all atoms: [9, 105, 106, 107, 64]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [10, 64]
  Fragment all atoms: [10, 108, 109, 110, 64]
  

• C₆H₁₀N₂O₂
  Fragment probability: 0.50
  Fragment mass: 82.1036
  Fragment main chain atoms: [57, 58]
  Fragment all atoms: [57, 155, 53, 151, 35, 135, 136, 65, 69, 161, 58, 156, 54, 152, 36, 137, 138, 66, 70, 162]
  

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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