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

Submission ID: M5G
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:

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [35, 38, 26, 18, 80, 45, 128, 70, 161, 119, 61, 152]
  Fragment all atoms: [35, 38, 131, 83, 26, 18, 111, 9, 103, 104, 73, 80, 45, 138, 81, 128, 70, 161, 119, 61, 152]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [39, 31, 24, 15, 78, 46, 124, 66, 157, 117, 59, 150]
  Fragment all atoms: [39, 132, 84, 31, 24, 15, 108, 6, 97, 98, 52, 145, 78, 46, 139, 83, 124, 66, 157, 117, 59, 150]
  

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [20, 27, 21, 12, 75, 41, 11, 141, 2, 48, 55, 62, 120, 153, 114, 56, 147]
  Fragment all atoms: [20, 113, 27, 21, 12, 105, 3, 91, 92, 49, 142, 75, 41, 134, 84, 11, 141, 2, 88, 89, 90, 48, 55, 62, 120, 153, 114, 56, 147]
  

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [34, 37, 25, 17, 79, 43, 127, 69, 160, 60, 118, 151]
  Fragment all atoms: [34, 37, 130, 82, 25, 17, 110, 8, 101, 102, 72, 79, 43, 136, 73, 127, 69, 160, 60, 118, 151]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [33, 30, 23, 14, 77, 44, 68, 126, 159, 65, 123, 156, 58, 116, 149]
  Fragment all atoms: [33, 30, 23, 14, 107, 5, 95, 96, 51, 144, 77, 44, 137, 82, 68, 126, 159, 65, 123, 156, 58, 116, 149]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [32, 29, 22, 13, 76, 42, 125, 67, 158, 122, 64, 155, 115, 57, 148]
  Fragment all atoms: [32, 29, 22, 13, 106, 4, 93, 94, 50, 143, 76, 42, 135, 72, 125, 67, 158, 122, 64, 155, 115, 57, 148]
  

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [40, 74, 16, 36, 28, 19, 10, 140, 1, 54, 47, 133, 71, 162, 121, 63, 154]
  Fragment all atoms: [40, 74, 16, 109, 7, 99, 100, 53, 146, 36, 129, 81, 28, 19, 112, 10, 140, 1, 85, 86, 87, 54, 47, 133, 71, 162, 121, 63, 154]
  

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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