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

Submission ID: 1NT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₈H₁₄O₉
  Fragment probability: 0.93
  Fragment mass: 254.19080000000008
  Fragment main chain atoms: [2, 4, 6, 5, 3, 1, 8, 7]
  Fragment all atoms: [2, 28, 29, 22, 4, 31, 10, 35, 6, 33, 12, 37, 5, 32, 11, 36, 3, 30, 9, 34, 1, 26, 27, 8, 15, 23, 39, 7, 13, 14, 38]
  

• C₇H₁₂O₅
  Fragment probability: 0.79
  Fragment mass: 147.14870000000002
  Fragment main chain atoms: [2, 4, 6, 5, 3]
  Fragment all atoms: [2, 28, 29, 22, 4, 31, 10, 35, 6, 33, 12, 37, 5, 32, 11, 36, 3, 30, 1, 26, 27, 8, 9, 34]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 73.0704
  Fragment main chain atoms: [2, 4]
  Fragment all atoms: [2, 28, 29, 22, 4, 31, 10, 35]
  

• C₆H₁₂O₅
  Fragment probability: 0.92
  Fragment mass: 133.12220000000002
  Fragment main chain atoms: [2, 4, 6, 5]
  Fragment all atoms: [2, 28, 29, 22, 4, 31, 10, 35, 6, 33, 12, 37, 5, 32, 3, 30, 1, 26, 27, 9, 34, 11, 36]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [2, 4, 6]
  Fragment all atoms: [2, 28, 29, 22, 4, 31, 10, 35, 6, 33, 5, 32, 3, 30, 11, 36, 12, 37]
  

• C₄H₆O₅
  Fragment probability: 0.88
  Fragment mass: 147.10580000000002
  Fragment main chain atoms: [7, 8, 1, 3]
  Fragment all atoms: [7, 13, 14, 38, 8, 15, 23, 39, 1, 26, 27, 3, 30, 9, 34]
  

• C₅H₈O₆
  Fragment probability: 0.90
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [7, 8, 1, 3, 5]
  Fragment all atoms: [7, 13, 14, 38, 8, 15, 23, 39, 1, 26, 27, 3, 30, 9, 34, 5, 32, 11, 36]
  

• C₆H₁₀O₇
  Fragment probability: 0.91
  Fragment mass: 207.1576000000001
  Fragment main chain atoms: [7, 8, 1, 3, 5, 6]
  Fragment all atoms: [7, 13, 14, 38, 8, 15, 23, 39, 1, 26, 27, 3, 30, 9, 34, 5, 32, 11, 36, 6, 33, 12, 37]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 70.0896
  Fragment main chain atoms: [3, 5]
  Fragment all atoms: [3, 30, 1, 26, 27, 8, 9, 34, 5, 32, 11, 36]
  

• C₅H₈O₃
  Fragment probability: 0.70
  Fragment mass: 100.11550000000001
  Fragment main chain atoms: [3, 5, 6]
  Fragment all atoms: [3, 30, 1, 26, 27, 8, 9, 34, 5, 32, 11, 36, 6, 33, 12, 37]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [5, 6]
  Fragment all atoms: [5, 32, 3, 30, 1, 26, 27, 9, 34, 11, 36, 6, 33, 12, 37]
  

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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