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

Submission ID: S12
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:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [18, 21, 19]
  Fragment all atoms: [18, 69, 70, 32, 21, 75, 26, 79, 19, 71, 72, 33]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [18, 21, 19, 33, 35, 34, 20]
  Fragment all atoms: [18, 69, 70, 32, 21, 75, 26, 79, 19, 71, 72, 33, 35, 34, 20, 73, 74, 22, 76, 24, 25]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [18, 32, 23]
  Fragment all atoms: [18, 69, 70, 32, 23, 17, 67, 68, 16, 65, 66, 27]
  

• C₆H₁₀N₁O₆
  Fragment probability: 0.91
  Fragment mass: 258.1426000000001
  Fragment main chain atoms: [18, 21, 19, 33, 35, 34, 20, 22, 24]
  Fragment all atoms: [18, 69, 70, 32, 21, 75, 26, 79, 19, 71, 72, 33, 35, 34, 20, 73, 74, 22, 76, 25, 24, 28, 29, 80]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 183.0993
  Fragment main chain atoms: [19, 33, 35, 34, 20]
  Fragment all atoms: [19, 71, 72, 33, 35, 34, 20, 73, 74, 22, 76, 24, 25]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [19, 21, 18, 32, 23]
  Fragment all atoms: [19, 71, 72, 33, 21, 75, 26, 79, 18, 69, 70, 32, 23, 17, 67, 68, 16, 65, 66, 27]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 228.11670000000004
  Fragment main chain atoms: [19, 33, 35, 34, 20, 22, 24]
  Fragment all atoms: [19, 71, 72, 33, 35, 34, 20, 73, 74, 22, 76, 25, 24, 28, 29, 80]
  

• C₉H₁₃N₁O₅
  Fragment probability: 0.61
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [20, 34, 35, 33, 19, 21, 18, 32, 23]
  Fragment all atoms: [20, 73, 74, 22, 76, 24, 25, 34, 35, 33, 19, 71, 72, 21, 75, 26, 79, 18, 69, 70, 32, 23, 17, 67, 68, 16, 65, 66, 27]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [20, 22, 24]
  Fragment all atoms: [20, 73, 74, 34, 22, 76, 25, 24, 28, 29, 80]
  

• C₉H₁₄N₁O₇
  Fragment probability: 0.74
  Fragment mass: 284.17980000000006
  Fragment main chain atoms: [23, 32, 18, 21, 19, 33, 35, 34, 20, 22, 24]
  Fragment all atoms: [23, 17, 67, 68, 16, 65, 66, 27, 32, 18, 69, 70, 21, 75, 26, 79, 19, 71, 72, 33, 35, 34, 20, 73, 74, 22, 76, 25, 24, 28, 29, 80]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 53, 8, 51, 52, 7, 49, 50, 10, 54, 11, 55, 56, 12, 57, 58]
  

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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