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

Submission ID: 8PP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.38
• Compound probability: 0.81

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 37]
  Fragment all atoms: [1, 48, 49, 50, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 37]
  Fragment all atoms: [2, 51, 52, 53, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 38]
  Fragment all atoms: [3, 54, 55, 56, 38]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 39]
  Fragment all atoms: [4, 57, 58, 59, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 40]
  Fragment all atoms: [5, 60, 61, 62, 40]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 41]
  Fragment all atoms: [6, 63, 64, 65, 41]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 42]
  Fragment all atoms: [7, 66, 67, 68, 42]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [8, 43]
  Fragment all atoms: [8, 69, 70, 71, 43]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 44]
  Fragment all atoms: [9, 72, 73, 74, 44]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [19, 37]
  Fragment all atoms: [19, 91, 12, 77, 78, 20, 92, 93, 37]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [21, 38]
  Fragment all atoms: [21, 94, 13, 79, 80, 22, 95, 96, 38]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [23, 39]
  Fragment all atoms: [23, 97, 14, 81, 82, 24, 98, 99, 39]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [25, 40]
  Fragment all atoms: [25, 100, 15, 83, 84, 26, 101, 102, 40]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [27, 41]
  Fragment all atoms: [27, 103, 16, 85, 86, 28, 104, 105, 41]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [29, 42]
  Fragment all atoms: [29, 106, 17, 87, 88, 30, 107, 108, 42]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [31, 43]
  Fragment all atoms: [31, 109, 18, 89, 90, 32, 110, 111, 43]
  

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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