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

Submission ID: XPX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [48, 43, 41, 37, 73, 53, 66, 159, 175, 61, 154, 170, 59, 152, 168]
  Fragment all atoms: [48, 43, 41, 37, 150, 32, 142, 143, 55, 166, 73, 53, 164, 75, 66, 159, 175, 61, 154, 170, 59, 152, 168]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [47, 42, 40, 36, 72, 52, 65, 158, 174, 60, 153, 169, 58, 151, 167]
  Fragment all atoms: [47, 42, 40, 36, 149, 31, 140, 141, 54, 165, 72, 52, 163, 74, 65, 158, 174, 60, 153, 169, 58, 151, 167]
  

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [49, 45, 44, 46, 50, 51]
  Fragment all atoms: [49, 160, 74, 45, 156, 63, 172, 44, 155, 62, 171, 46, 157, 64, 173, 50, 161, 75, 51, 162, 76]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [33, 35, 34]
  Fragment all atoms: [33, 144, 145, 69, 35, 148, 71, 34, 146, 147, 70]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [33, 69, 38]
  Fragment all atoms: [33, 144, 145, 69, 38, 29, 136, 137, 27, 132, 133, 56]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [33, 35, 71, 39]
  Fragment all atoms: [33, 144, 145, 69, 35, 148, 34, 146, 147, 70, 71, 39, 30, 138, 139, 28, 134, 135, 57]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [34, 35, 33, 69, 38]
  Fragment all atoms: [34, 146, 147, 70, 35, 148, 71, 33, 144, 145, 69, 38, 29, 136, 137, 27, 132, 133, 56]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [38, 69, 33, 35, 71, 39]
  Fragment all atoms: [38, 29, 136, 137, 27, 132, 133, 56, 69, 33, 144, 145, 35, 148, 34, 146, 147, 70, 71, 39, 30, 138, 139, 28, 134, 135, 57]
  

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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