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

Submission ID: PT5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [44, 47, 46, 43, 42, 45]
  Fragment all atoms: [44, 143, 52, 149, 47, 146, 65, 46, 145, 64, 43, 142, 51, 148, 42, 141, 50, 147, 45, 144, 66]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [37, 39, 38]
  Fragment all atoms: [37, 136, 137, 61, 39, 140, 63, 38, 138, 139, 62]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [37, 61, 40]
  Fragment all atoms: [37, 136, 137, 61, 40, 35, 132, 133, 33, 128, 129, 48]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 39, 63, 41]
  Fragment all atoms: [37, 136, 137, 61, 39, 140, 38, 138, 139, 62, 63, 41, 36, 134, 135, 34, 130, 131, 49]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 39, 37, 61, 40]
  Fragment all atoms: [38, 138, 139, 62, 39, 140, 63, 37, 136, 137, 61, 40, 35, 132, 133, 33, 128, 129, 48]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [40, 61, 37, 39, 63, 41]
  Fragment all atoms: [40, 35, 132, 133, 33, 128, 129, 48, 61, 37, 136, 137, 39, 140, 38, 138, 139, 62, 63, 41, 36, 134, 135, 34, 130, 131, 49]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 92, 9, 88, 89, 7, 84, 85, 13, 95, 15, 98, 99, 17, 102]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 102, 15, 98, 99, 13, 95, 19, 105, 20, 106, 107, 22, 110]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [22, 24]
  Fragment all atoms: [22, 110, 20, 106, 107, 19, 105, 24, 113, 26, 116, 117, 28, 120]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [28, 30]
  Fragment all atoms: [28, 120, 26, 116, 117, 24, 113, 30, 123, 32, 126, 127, 34, 130, 131]
  

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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