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

Submission ID: 7SA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.72

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [17, 71, 43, 34, 29, 38, 65, 117, 148, 112, 60, 143]
  Fragment all atoms: [17, 100, 8, 91, 92, 50, 133, 71, 43, 126, 73, 34, 29, 38, 121, 74, 65, 117, 148, 112, 60, 143]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [18, 72, 44, 35, 30, 39, 66, 118, 149, 113, 61, 144]
  Fragment all atoms: [18, 101, 9, 93, 94, 51, 134, 72, 44, 127, 76, 35, 30, 39, 122, 75, 66, 118, 149, 113, 61, 144]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [16, 70, 40, 31, 28, 37, 67, 123, 150, 62, 114, 145, 111, 59, 142]
  Fragment all atoms: [16, 99, 7, 89, 90, 49, 132, 70, 40, 31, 28, 37, 120, 76, 67, 123, 150, 62, 114, 145, 111, 59, 142]
  

• C₆H₁₀N₁O₄
  Fragment probability: 1.00
  Fragment mass: 161.15540000000007
  Fragment main chain atoms: [68, 41, 32, 24, 19, 10, 63, 115, 146, 107, 55, 138]
  Fragment all atoms: [68, 41, 124, 74, 32, 24, 19, 102, 45, 10, 95, 1, 77, 78, 79, 63, 115, 146, 107, 55, 138]
  

• C₆H₁₀N₁O₄
  Fragment probability: 1.00
  Fragment mass: 161.15540000000004
  Fragment main chain atoms: [11, 69, 42, 33, 25, 20, 64, 116, 147, 108, 56, 139]
  Fragment all atoms: [11, 96, 2, 80, 81, 82, 69, 42, 125, 75, 33, 25, 20, 103, 46, 64, 116, 147, 108, 56, 139]
  

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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