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

Submission ID: 1L2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.73

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [44, 43, 42, 39, 55, 45, 51, 130, 135, 50, 129, 134, 128, 49, 133]
  Fragment all atoms: [44, 43, 42, 39, 127, 35, 120, 121, 46, 132, 55, 45, 131, 53, 51, 130, 135, 50, 129, 134, 128, 49, 133]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [36, 38, 37]
  Fragment all atoms: [36, 122, 123, 52, 38, 126, 54, 37, 124, 125, 53]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [36, 52, 40]
  Fragment all atoms: [36, 122, 123, 52, 40, 33, 116, 117, 31, 112, 113, 47]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [36, 38, 54, 41]
  Fragment all atoms: [36, 122, 123, 52, 38, 126, 37, 124, 125, 53, 54, 41, 34, 118, 119, 32, 114, 115, 48]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [37, 38, 36, 52, 40]
  Fragment all atoms: [37, 124, 125, 53, 38, 126, 54, 36, 122, 123, 52, 40, 33, 116, 117, 31, 112, 113, 47]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [40, 52, 36, 38, 54, 41]
  Fragment all atoms: [40, 33, 116, 117, 31, 112, 113, 47, 52, 36, 122, 123, 38, 126, 37, 124, 125, 53, 54, 41, 34, 118, 119, 32, 114, 115, 48]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 78, 9, 74, 75, 7, 70, 71, 13, 81, 15, 84, 85, 17, 88]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 88, 15, 84, 85, 13, 81, 19, 90, 21, 92, 93, 23, 96, 97]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [18, 20]
  Fragment all atoms: [18, 89, 16, 86, 87, 14, 82, 83, 20, 91, 22, 94, 95, 24, 98, 99]
  

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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