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

Submission ID: CN5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [18, 15, 20]
  Fragment all atoms: [18, 78, 79, 34, 15, 72, 73, 20, 82, 83, 36]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 198.1106
  Fragment main chain atoms: [18, 15, 20, 36, 40, 38, 22]
  Fragment all atoms: [18, 78, 79, 34, 15, 72, 73, 20, 82, 83, 36, 40, 38, 22, 86, 87]
  

• C₆H₁₂O₅
  Fragment probability: 0.92
  Fragment mass: 228.13650000000004
  Fragment main chain atoms: [18, 15, 20, 36, 40, 38, 22, 25, 23]
  Fragment all atoms: [18, 78, 79, 34, 15, 72, 73, 20, 82, 83, 36, 40, 38, 22, 86, 87, 25, 90, 28, 91, 23, 88, 89, 39]
  

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 71.09750000000001
  Fragment main chain atoms: [18, 34, 24]
  Fragment all atoms: [18, 78, 79, 15, 72, 73, 20, 82, 83, 34, 24, 2, 45, 46, 47, 27]
  

• C₃H₆O₂
  Fragment probability: 0.83
  Fragment mass: 74.0783
  Fragment main chain atoms: [19, 16, 21]
  Fragment all atoms: [19, 80, 81, 35, 16, 74, 75, 21, 84, 85, 37]
  

• C₆H₁₂O₅
  Fragment probability: 0.92
  Fragment mass: 228.13650000000004
  Fragment main chain atoms: [19, 16, 21, 37, 41, 39, 23, 25, 22]
  Fragment all atoms: [19, 80, 81, 35, 16, 74, 75, 21, 84, 85, 37, 41, 39, 23, 88, 89, 25, 90, 28, 91, 22, 86, 87, 38]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 198.1106
  Fragment main chain atoms: [19, 16, 21, 37, 41, 39, 23]
  Fragment all atoms: [19, 80, 81, 35, 16, 74, 75, 21, 84, 85, 37, 41, 39, 23, 88, 89]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 70.0896
  Fragment main chain atoms: [19, 35, 26]
  Fragment all atoms: [19, 80, 81, 16, 74, 75, 21, 84, 85, 35, 26, 17, 76, 77, 14, 70, 71, 29]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 168.08470000000003
  Fragment main chain atoms: [20, 36, 40, 38, 22]
  Fragment all atoms: [20, 82, 83, 15, 72, 73, 18, 78, 79, 36, 40, 38, 22, 86, 87]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 198.11060000000006
  Fragment main chain atoms: [20, 36, 40, 38, 22, 25, 23]
  Fragment all atoms: [20, 82, 83, 15, 72, 73, 18, 78, 79, 36, 40, 38, 22, 86, 87, 25, 90, 28, 91, 23, 88, 89, 39]
  

• C₅H₉O₃
  Fragment probability: 0.75
  Fragment mass: 101.1234
  Fragment main chain atoms: [20, 15, 18, 34, 24]
  Fragment all atoms: [20, 82, 83, 36, 15, 72, 73, 18, 78, 79, 34, 24, 2, 45, 46, 47, 27]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 198.11060000000006
  Fragment main chain atoms: [21, 37, 41, 39, 23, 25, 22]
  Fragment all atoms: [21, 84, 85, 16, 74, 75, 19, 80, 81, 37, 41, 39, 23, 88, 89, 25, 90, 28, 91, 22, 86, 87, 38]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 168.08470000000003
  Fragment main chain atoms: [21, 37, 41, 39, 23]
  Fragment all atoms: [21, 84, 85, 16, 74, 75, 19, 80, 81, 37, 41, 39, 23, 88, 89]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 100.1155
  Fragment main chain atoms: [21, 16, 19, 35, 26]
  Fragment all atoms: [21, 84, 85, 37, 16, 74, 75, 19, 80, 81, 35, 26, 17, 76, 77, 14, 70, 71, 29]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [22, 25, 23]
  Fragment all atoms: [22, 86, 87, 38, 25, 90, 28, 91, 23, 88, 89, 39]
  

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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