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

Submission ID: 4CQ
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: [17, 18, 26, 41, 74, 9, 113, 56, 152, 57, 114, 153, 122, 65, 161]
  Fragment all atoms: [17, 18, 26, 41, 137, 73, 74, 9, 105, 1, 89, 90, 49, 145, 113, 56, 152, 57, 114, 153, 122, 65, 161]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [24, 32, 47, 80, 14, 38, 63, 120, 159, 128, 71, 167]
  Fragment all atoms: [24, 32, 47, 143, 88, 80, 14, 110, 6, 99, 100, 54, 150, 38, 134, 86, 63, 120, 159, 128, 71, 167]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [22, 30, 45, 78, 12, 36, 118, 61, 157, 126, 69, 165]
  Fragment all atoms: [22, 30, 45, 141, 86, 78, 12, 108, 4, 95, 96, 52, 148, 36, 132, 84, 118, 61, 157, 126, 69, 165]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [20, 28, 43, 76, 10, 34, 116, 59, 155, 124, 67, 163]
  Fragment all atoms: [20, 28, 43, 139, 84, 76, 10, 106, 2, 91, 92, 50, 146, 34, 130, 82, 116, 59, 155, 124, 67, 163]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [19, 27, 42, 75, 11, 35, 115, 58, 154, 123, 66, 162]
  Fragment all atoms: [19, 27, 42, 138, 82, 75, 11, 107, 3, 93, 94, 51, 147, 35, 131, 83, 115, 58, 154, 123, 66, 162]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [21, 29, 44, 77, 13, 37, 117, 60, 156, 125, 68, 164]
  Fragment all atoms: [21, 29, 44, 140, 83, 77, 13, 109, 5, 97, 98, 53, 149, 37, 133, 85, 117, 60, 156, 125, 68, 164]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [23, 31, 46, 79, 15, 39, 119, 62, 158, 127, 70, 166]
  Fragment all atoms: [23, 31, 46, 142, 85, 79, 15, 111, 7, 101, 102, 55, 151, 39, 135, 87, 119, 62, 158, 127, 70, 166]
  

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [40, 25, 33, 48, 81, 16, 121, 64, 160, 129, 72, 168]
  Fragment all atoms: [40, 136, 88, 25, 33, 48, 144, 87, 81, 16, 112, 8, 103, 104, 73, 121, 64, 160, 129, 72, 168]
  

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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