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

Submission ID: Z69
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [66, 61, 59, 54, 92, 71, 218, 84, 236, 79, 213, 231, 211, 77, 229]
  Fragment all atoms: [66, 61, 59, 54, 206, 48, 196, 197, 73, 225, 92, 71, 223, 94, 218, 84, 236, 79, 213, 231, 211, 77, 229]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [60, 62, 67, 72, 93, 55, 78, 212, 230, 214, 80, 232, 219, 85, 237]
  Fragment all atoms: [60, 62, 67, 72, 224, 95, 93, 55, 207, 51, 202, 203, 89, 78, 212, 230, 214, 80, 232, 219, 85, 237]
  

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [65, 63, 64, 68, 70, 69]
  Fragment all atoms: [65, 217, 83, 235, 63, 215, 81, 233, 64, 216, 82, 234, 68, 220, 94, 70, 222, 96, 69, 221, 95]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [49, 53, 50]
  Fragment all atoms: [49, 198, 199, 88, 53, 205, 91, 50, 200, 201, 90]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [49, 88, 56]
  Fragment all atoms: [49, 198, 199, 88, 56, 208, 45, 190, 191, 40, 180, 181, 74, 226]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [49, 53, 91, 58]
  Fragment all atoms: [49, 198, 199, 88, 53, 205, 50, 200, 201, 90, 91, 58, 210, 47, 194, 195, 42, 184, 185, 76, 228]
  

• C₆H₁₁O₄
  Fragment probability: 0.79
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [50, 53, 49, 88, 56]
  Fragment all atoms: [50, 200, 201, 90, 53, 205, 91, 49, 198, 199, 88, 56, 208, 45, 190, 191, 40, 180, 181, 74, 226]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 86.089
  Fragment main chain atoms: [51, 89, 57]
  Fragment all atoms: [51, 202, 203, 89, 57, 209, 46, 192, 193, 41, 182, 183, 75, 227]
  

• C₉H₁₇O₅
  Fragment probability: 0.75
  Fragment mass: 143.16000000000003
  Fragment main chain atoms: [56, 88, 49, 53, 91, 58]
  Fragment all atoms: [56, 208, 45, 190, 191, 40, 180, 181, 74, 226, 88, 49, 198, 199, 53, 205, 50, 200, 201, 90, 91, 58, 210, 47, 194, 195, 42, 184, 185, 76, 228]
  

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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