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

Submission ID: 425
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [18, 33, 39, 45, 91, 51, 27, 157, 3, 54, 70, 73, 142, 163]
  Fragment all atoms: [18, 129, 130, 33, 39, 148, 45, 154, 42, 151, 36, 145, 79, 169, 91, 51, 48, 84, 85, 172, 88, 27, 157, 3, 98, 99, 100, 54, 70, 73, 142, 163]
  

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [17, 32, 38, 44, 90, 50, 26, 156, 2, 69, 53, 72, 141, 162]
  Fragment all atoms: [17, 127, 128, 32, 38, 147, 44, 153, 41, 150, 35, 144, 78, 168, 90, 50, 47, 83, 82, 171, 87, 26, 156, 2, 95, 96, 97, 69, 53, 72, 141, 162]
  

• C₁₀H₁₄N₁O₇
  Fragment probability: 1.00
  Fragment mass: 231.20210000000003
  Fragment main chain atoms: [31, 16, 49, 89, 43, 37, 25, 155, 1, 68, 52, 71, 140, 161]
  Fragment all atoms: [31, 16, 125, 126, 49, 46, 80, 81, 170, 86, 89, 43, 152, 40, 149, 34, 143, 77, 167, 37, 146, 25, 155, 1, 92, 93, 94, 68, 52, 71, 140, 161]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [22, 34]
  Fragment all atoms: [22, 134, 135, 65, 158, 34, 143, 74, 164]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [22, 34, 40]
  Fragment all atoms: [22, 134, 135, 65, 158, 34, 143, 74, 164, 40, 149, 77, 167]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [23, 35]
  Fragment all atoms: [23, 136, 137, 66, 159, 35, 144, 75, 165]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [23, 35, 41]
  Fragment all atoms: [23, 136, 137, 66, 159, 35, 144, 75, 165, 41, 150, 78, 168]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [24, 36]
  Fragment all atoms: [24, 138, 139, 67, 160, 36, 145, 76, 166]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [24, 36, 42]
  Fragment all atoms: [24, 138, 139, 67, 160, 36, 145, 76, 166, 42, 151, 79, 169]
  

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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