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

Submission ID: 423
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:

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [12, 30, 36, 42, 88, 48, 24, 148, 3, 51, 67, 133, 70, 154]
  Fragment all atoms: [12, 114, 115, 30, 36, 139, 42, 145, 39, 142, 33, 136, 76, 160, 88, 48, 45, 81, 82, 163, 85, 24, 148, 3, 95, 96, 97, 51, 67, 133, 70, 154]
  

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [11, 29, 35, 41, 87, 47, 23, 147, 2, 50, 66, 69, 132, 153]
  Fragment all atoms: [11, 112, 113, 29, 35, 138, 41, 144, 38, 141, 32, 135, 75, 159, 87, 47, 44, 79, 80, 162, 84, 23, 147, 2, 92, 93, 94, 50, 66, 69, 132, 153]
  

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [28, 10, 46, 86, 40, 34, 22, 146, 1, 49, 65, 131, 68, 152]
  Fragment all atoms: [28, 10, 110, 111, 46, 43, 77, 78, 161, 83, 86, 40, 143, 37, 140, 31, 134, 74, 158, 34, 137, 22, 146, 1, 89, 90, 91, 49, 65, 131, 68, 152]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [16, 31]
  Fragment all atoms: [16, 119, 120, 62, 149, 31, 134, 71, 155]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [16, 31, 37]
  Fragment all atoms: [16, 119, 120, 62, 149, 31, 134, 71, 155, 37, 140, 74, 158]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [17, 32]
  Fragment all atoms: [17, 121, 122, 63, 150, 32, 135, 72, 156]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [17, 32, 38]
  Fragment all atoms: [17, 121, 122, 63, 150, 32, 135, 72, 156, 38, 141, 75, 159]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [18, 33]
  Fragment all atoms: [18, 123, 124, 64, 151, 33, 136, 73, 157]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [18, 33, 39]
  Fragment all atoms: [18, 123, 124, 64, 151, 33, 136, 73, 157, 39, 142, 76, 160]
  

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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