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

Submission ID: KD1
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.93

List of identified carbohydrate fragments:

• C₈H₁₂O₇
  Fragment probability: 1.00
  Fragment mass: 190.15030000000007
  Fragment main chain atoms: [8, 16, 20, 57, 28, 1, 34, 76, 97, 84, 39, 102]
  Fragment all atoms: [8, 16, 20, 88, 10, 78, 4, 68, 69, 36, 99, 57, 28, 25, 44, 45, 107, 53, 1, 62, 63, 34, 76, 97, 84, 39, 102]
  

• C₈H₁₁O₇
  Fragment probability: 1.00
  Fragment mass: 189.14240000000007
  Fragment main chain atoms: [3, 29, 58, 21, 18, 13, 86, 41, 104]
  Fragment all atoms: [3, 66, 67, 29, 26, 46, 47, 108, 54, 58, 21, 89, 11, 79, 5, 70, 71, 37, 100, 18, 13, 81, 56, 86, 41, 104]
  

• C₆H₉N₁O₅
  Fragment probability: 1.00
  Fragment mass: 177.15480000000005
  Fragment main chain atoms: [55, 24, 15, 19, 23, 14, 43, 92, 106, 42, 87, 105]
  Fragment all atoms: [55, 24, 15, 83, 31, 19, 23, 91, 60, 14, 82, 7, 74, 75, 54, 43, 92, 106, 42, 87, 105]
  

• C₈H₁₂O₇
  Fragment probability: 1.00
  Fragment mass: 190.15030000000004
  Fragment main chain atoms: [17, 9, 2, 30, 59, 22, 85, 40, 103, 35, 77, 98]
  Fragment all atoms: [17, 9, 2, 64, 65, 30, 27, 48, 49, 109, 56, 59, 22, 90, 12, 80, 6, 72, 73, 38, 101, 85, 40, 103, 35, 77, 98]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [4, 10]
  Fragment all atoms: [4, 68, 69, 32, 95, 10, 78, 36, 99]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [5, 11]
  Fragment all atoms: [5, 70, 71, 33, 96, 11, 79, 37, 100]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 72.0625
  Fragment main chain atoms: [6, 12]
  Fragment all atoms: [6, 72, 73, 53, 12, 80, 38, 101]
  

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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