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

Submission ID: GGD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.72

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [49, 50, 46, 42, 65, 51, 61, 151, 161, 58, 148, 158]
  Fragment all atoms: [49, 50, 152, 67, 46, 42, 146, 37, 138, 139, 54, 156, 65, 51, 153, 63, 61, 151, 161, 58, 148, 158]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [48, 47, 45, 41, 66, 52, 60, 150, 160, 59, 149, 159, 57, 147, 157]
  Fragment all atoms: [48, 47, 45, 41, 145, 36, 136, 137, 53, 155, 66, 52, 154, 67, 60, 150, 160, 59, 149, 159, 57, 147, 157]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [38, 40, 39]
  Fragment all atoms: [38, 140, 141, 62, 40, 144, 64, 39, 142, 143, 63]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [38, 62, 43]
  Fragment all atoms: [38, 140, 141, 62, 43, 34, 132, 133, 32, 128, 129, 55]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 40, 64, 44]
  Fragment all atoms: [38, 140, 141, 62, 40, 144, 39, 142, 143, 63, 64, 44, 35, 134, 135, 33, 130, 131, 56]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [39, 40, 38, 62, 43]
  Fragment all atoms: [39, 142, 143, 63, 40, 144, 64, 38, 140, 141, 62, 43, 34, 132, 133, 32, 128, 129, 55]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [43, 62, 38, 40, 64, 44]
  Fragment all atoms: [43, 34, 132, 133, 32, 128, 129, 55, 62, 38, 140, 141, 40, 144, 39, 142, 143, 63, 64, 44, 35, 134, 135, 33, 130, 131, 56]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 102, 15, 98, 99, 13, 94, 95, 19, 104, 21, 106, 107, 23, 110, 111]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [18, 20]
  Fragment all atoms: [18, 103, 16, 100, 101, 14, 96, 97, 20, 105, 22, 108, 109, 24, 112, 113]
  

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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