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

Submission ID: PGW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 91.0856
  Fragment main chain atoms: [33, 37, 34]
  Fragment all atoms: [33, 116, 117, 41, 126, 37, 124, 42, 127, 34, 118, 119, 48]
  

• C₆H₁₂O₆
  Fragment probability: 1.00
  Fragment mass: 244.13590000000008
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36, 38, 35]
  Fragment all atoms: [33, 116, 117, 41, 126, 37, 124, 42, 127, 34, 118, 119, 48, 51, 49, 36, 122, 123, 38, 125, 50, 35, 120, 121, 47]
  

• C₄H₉O₄
  Fragment probability: 0.99
  Fragment mass: 214.11000000000004
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36]
  Fragment all atoms: [33, 116, 117, 41, 126, 37, 124, 42, 127, 34, 118, 119, 48, 51, 49, 36, 122, 123]
  

• C₉H₁₆O₇
  Fragment probability: 0.83
  Fragment mass: 270.1731000000001
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36, 38, 35, 47, 39]
  Fragment all atoms: [33, 116, 117, 41, 126, 37, 124, 42, 127, 34, 118, 119, 48, 51, 49, 36, 122, 123, 38, 125, 50, 35, 120, 121, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₉H₁₆O₇
  Fragment probability: 0.83
  Fragment mass: 270.17310000000003
  Fragment main chain atoms: [33, 37, 34, 48, 51, 49, 36, 38, 50, 40]
  Fragment all atoms: [33, 116, 117, 41, 126, 37, 124, 42, 127, 34, 118, 119, 48, 51, 49, 36, 122, 123, 38, 125, 35, 120, 121, 47, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 213.10210000000004
  Fragment main chain atoms: [34, 48, 51, 49, 36, 38, 35]
  Fragment all atoms: [34, 118, 119, 48, 51, 49, 36, 122, 123, 38, 125, 50, 35, 120, 121, 47]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 183.0762
  Fragment main chain atoms: [34, 48, 51, 49, 36]
  Fragment all atoms: [34, 118, 119, 48, 51, 49, 36, 122, 123]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 239.13930000000005
  Fragment main chain atoms: [34, 48, 51, 49, 36, 38, 35, 47, 39]
  Fragment all atoms: [34, 118, 119, 48, 51, 49, 36, 122, 123, 38, 125, 50, 35, 120, 121, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₇H₁₁O₅
  Fragment probability: 0.75
  Fragment mass: 239.1393
  Fragment main chain atoms: [34, 48, 51, 49, 36, 38, 50, 40]
  Fragment all atoms: [34, 118, 119, 48, 51, 49, 36, 122, 123, 38, 125, 35, 120, 121, 47, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [35, 38, 36]
  Fragment all atoms: [35, 120, 121, 47, 38, 125, 50, 36, 122, 123, 49]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [35, 47, 39]
  Fragment all atoms: [35, 120, 121, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [35, 38, 50, 40]
  Fragment all atoms: [35, 120, 121, 47, 38, 125, 36, 122, 123, 49, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [36, 38, 35, 47, 39]
  Fragment all atoms: [36, 122, 123, 49, 38, 125, 50, 35, 120, 121, 47, 39, 31, 112, 113, 29, 108, 109, 43]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [39, 47, 35, 38, 50, 40]
  Fragment all atoms: [39, 31, 112, 113, 29, 108, 109, 43, 47, 35, 120, 121, 38, 125, 36, 122, 123, 49, 50, 40, 32, 114, 115, 30, 110, 111, 44]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 86, 15, 82, 83, 13, 78, 79, 18, 87, 20, 90, 91, 22, 94, 95]
  

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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