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

Submission ID: CE8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [76, 42, 27, 18, 17, 9, 124, 67, 164, 58, 115, 155, 57, 114, 154]
  Fragment all atoms: [76, 42, 139, 84, 27, 18, 17, 9, 106, 1, 90, 91, 49, 146, 124, 67, 164, 58, 115, 155, 57, 114, 154]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [11, 78, 44, 29, 20, 35, 69, 126, 166, 60, 117, 157]
  Fragment all atoms: [11, 108, 3, 94, 95, 51, 148, 78, 44, 141, 86, 29, 20, 35, 132, 84, 69, 126, 166, 60, 117, 157]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [13, 80, 46, 31, 22, 37, 71, 128, 168, 62, 119, 159]
  Fragment all atoms: [13, 110, 5, 98, 99, 53, 150, 80, 46, 143, 88, 31, 22, 37, 134, 86, 71, 128, 168, 62, 119, 159]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [15, 82, 48, 33, 24, 39, 73, 130, 170, 64, 121, 161]
  Fragment all atoms: [15, 112, 7, 102, 103, 55, 152, 82, 48, 145, 89, 33, 24, 39, 136, 88, 73, 130, 170, 64, 121, 161]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [16, 81, 47, 32, 25, 40, 72, 129, 169, 65, 122, 162]
  Fragment all atoms: [16, 113, 8, 104, 105, 56, 153, 81, 47, 144, 87, 32, 25, 40, 137, 89, 72, 129, 169, 65, 122, 162]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [14, 79, 45, 30, 23, 38, 70, 127, 167, 63, 120, 160]
  Fragment all atoms: [14, 111, 6, 100, 101, 54, 151, 79, 45, 142, 85, 30, 23, 38, 135, 87, 70, 127, 167, 63, 120, 160]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [12, 77, 43, 28, 21, 36, 68, 125, 165, 61, 118, 158]
  Fragment all atoms: [12, 109, 4, 96, 97, 52, 149, 77, 43, 140, 83, 28, 21, 36, 133, 85, 68, 125, 165, 61, 118, 158]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [10, 75, 41, 26, 19, 34, 74, 138, 171, 66, 123, 163, 59, 116, 156]
  Fragment all atoms: [10, 107, 2, 92, 93, 50, 147, 75, 41, 26, 19, 34, 131, 83, 74, 138, 171, 66, 123, 163, 59, 116, 156]
  

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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