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

Submission ID: 58A
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.12100000000004
  Fragment main chain atoms: [65, 47, 46, 45, 41]
  Fragment all atoms: [65, 47, 147, 51, 46, 146, 55, 151, 45, 145, 54, 150, 41, 144, 39, 141, 142, 63]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [37, 40, 38]
  Fragment all atoms: [37, 137, 138, 61, 40, 143, 64, 38, 139, 140, 62]
  

• C₄H₇O₅
  Fragment probability: 0.93
  Fragment mass: 292.07410000000004
  Fragment main chain atoms: [37, 40, 38, 62, 67, 66, 68, 63, 39]
  Fragment all atoms: [37, 137, 138, 61, 40, 143, 64, 38, 139, 140, 62, 67, 66, 68, 63, 39, 141, 142]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [37, 61, 43]
  Fragment all atoms: [37, 137, 138, 61, 43, 33, 131, 132, 31, 127, 128, 52]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 40, 64, 44]
  Fragment all atoms: [37, 137, 138, 61, 40, 143, 38, 139, 140, 62, 64, 44, 34, 133, 134, 32, 129, 130, 53]
  

• C₂H₄O₃
  Fragment probability: 0.97
  Fragment mass: 262.0482
  Fragment main chain atoms: [38, 62, 67, 66, 68, 63, 39]
  Fragment all atoms: [38, 139, 140, 62, 67, 66, 68, 63, 39, 141, 142]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 40, 37, 61, 43]
  Fragment all atoms: [38, 139, 140, 62, 40, 143, 64, 37, 137, 138, 61, 43, 33, 131, 132, 31, 127, 128, 52]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [43, 61, 37, 40, 64, 44]
  Fragment all atoms: [43, 33, 131, 132, 31, 127, 128, 52, 61, 37, 137, 138, 40, 143, 38, 139, 140, 62, 64, 44, 34, 133, 134, 32, 129, 130, 53]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 103, 15, 99, 100, 13, 95, 96, 19, 105, 21, 107, 108, 23, 111, 112]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [18, 20]
  Fragment all atoms: [18, 104, 16, 101, 102, 14, 97, 98, 20, 106, 22, 109, 110, 24, 113, 114]
  

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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