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

Submission ID: RPA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.74

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [44, 43, 42, 41, 52, 45, 51, 113, 119, 50, 112, 118, 49, 111, 117]
  Fragment all atoms: [44, 43, 42, 41, 110, 33, 108, 109, 48, 116, 52, 45, 114, 53, 51, 113, 119, 50, 112, 118, 49, 111, 117]
  

• C₇H₈O₁
  Fragment probability: 0.36
  Fragment mass: 82.10030000000002
  Fragment main chain atoms: [32, 40, 29]
  Fragment all atoms: [32, 106, 107, 47, 115, 40, 30, 103, 16, 87, 29, 102, 11, 82, 10, 81]
  

• C₇H₈O₁
  Fragment probability: 0.36
  Fragment mass: 82.10030000000002
  Fragment main chain atoms: [32, 40, 30]
  Fragment all atoms: [32, 106, 107, 47, 115, 40, 29, 102, 11, 82, 30, 103, 16, 87, 27, 99]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 69.08170000000001
  Fragment main chain atoms: [32, 40]
  Fragment all atoms: [32, 106, 107, 47, 115, 40]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 34]
  Fragment all atoms: [1, 54, 55, 56, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 34]
  Fragment all atoms: [2, 57, 58, 59, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 35]
  Fragment all atoms: [3, 60, 61, 62, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [4, 36]
  Fragment all atoms: [4, 63, 64, 65, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [5, 37]
  Fragment all atoms: [5, 66, 67, 68, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [6, 38]
  Fragment all atoms: [6, 69, 70, 71, 38]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 39]
  Fragment all atoms: [7, 72, 73, 74, 39]
  

• C₅H₁₀O₁
  Fragment probability: 0.60
  Fragment mass: 56.105999999999995
  Fragment main chain atoms: [8, 46, 9]
  Fragment all atoms: [8, 75, 76, 77, 46, 31, 104, 105, 17, 88, 89, 53, 9, 78, 79, 80]
  

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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