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

Submission ID: 5TR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.93

List of identified carbohydrate fragments:

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [44, 43]
  Fragment all atoms: [44, 148, 149, 59, 43, 147]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 45]
  Fragment all atoms: [1, 61, 62, 63, 45]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 45]
  Fragment all atoms: [2, 64, 65, 66, 45]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 46]
  Fragment all atoms: [3, 67, 68, 69, 46]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 47]
  Fragment all atoms: [4, 70, 71, 72, 47]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 48]
  Fragment all atoms: [5, 73, 74, 75, 48]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 49]
  Fragment all atoms: [6, 76, 77, 78, 49]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 50]
  Fragment all atoms: [7, 79, 80, 81, 50]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [8, 51]
  Fragment all atoms: [8, 82, 83, 84, 51]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 52]
  Fragment all atoms: [9, 85, 86, 87, 52]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [10, 53]
  Fragment all atoms: [10, 88, 89, 90, 53]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 54]
  Fragment all atoms: [11, 91, 92, 93, 54]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [12, 55]
  Fragment all atoms: [12, 94, 95, 96, 55]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [23, 45]
  Fragment all atoms: [23, 117, 13, 97, 98, 24, 118, 119, 45]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [25, 46]
  Fragment all atoms: [25, 120, 14, 99, 100, 26, 121, 122, 46]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [27, 47]
  Fragment all atoms: [27, 123, 15, 101, 102, 28, 124, 125, 47]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [29, 48]
  Fragment all atoms: [29, 126, 16, 103, 104, 30, 127, 128, 48]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [31, 49]
  Fragment all atoms: [31, 129, 17, 105, 106, 32, 130, 131, 49]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [33, 50]
  Fragment all atoms: [33, 132, 18, 107, 108, 34, 133, 134, 50]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [35, 51]
  Fragment all atoms: [35, 135, 19, 109, 110, 36, 136, 137, 51]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [37, 52]
  Fragment all atoms: [37, 138, 20, 111, 112, 38, 139, 140, 52]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [39, 53]
  Fragment all atoms: [39, 141, 21, 113, 114, 40, 142, 143, 53]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [41, 54]
  Fragment all atoms: [41, 144, 22, 115, 116, 42, 145, 146, 54]
  

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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