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

Submission ID: 78S
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 0.96

List of identified carbohydrate fragments:

• C₆H₇O₄
  Fragment probability: 0.62
  Fragment mass: 131.1064
  Fragment main chain atoms: [14, 26, 19, 15]
  Fragment all atoms: [14, 58, 59, 13, 57, 18, 26, 19, 62, 20, 21, 22, 63, 15, 60, 61, 27]
  

• C₇H₁₀O₅
  Fragment probability: 0.71
  Fragment mass: 225.11280000000002
  Fragment main chain atoms: [14, 26, 19, 15, 27, 28, 24, 5]
  Fragment all atoms: [14, 58, 59, 13, 57, 18, 26, 19, 62, 20, 21, 22, 63, 15, 60, 61, 27, 28, 24, 5, 41, 42, 43]
  

• C₇H₁₀O₅
  Fragment probability: 0.71
  Fragment mass: 225.11280000000002
  Fragment main chain atoms: [14, 26, 19, 15, 27, 28, 25, 6]
  Fragment all atoms: [14, 58, 59, 13, 57, 18, 26, 19, 62, 20, 21, 22, 63, 15, 60, 61, 27, 28, 25, 6, 44, 45, 46]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [14, 13]
  Fragment all atoms: [14, 58, 59, 26, 13, 57]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [14, 13, 18]
  Fragment all atoms: [14, 58, 59, 26, 13, 57, 18]
  

• C₃H₄O₄
  Fragment probability: 0.85
  Fragment mass: 104.06129999999999
  Fragment main chain atoms: [15, 19, 20]
  Fragment all atoms: [15, 60, 61, 27, 19, 62, 26, 20, 21, 22, 63]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 153.05029999999996
  Fragment main chain atoms: [15, 27, 28, 24, 5]
  Fragment all atoms: [15, 60, 61, 27, 28, 24, 5, 41, 42, 43]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 153.05029999999996
  Fragment main chain atoms: [15, 27, 28, 25, 6]
  Fragment all atoms: [15, 60, 61, 27, 28, 25, 6, 44, 45, 46]
  

• C₅H₇O₄
  Fragment probability: 0.75
  Fragment mass: 143.1171
  Fragment main chain atoms: [15, 19, 26, 14, 13]
  Fragment all atoms: [15, 60, 61, 27, 19, 62, 20, 21, 22, 63, 26, 14, 58, 59, 13, 57]
  

• C₄H₇O₅
  Fragment probability: 0.93
  Fragment mass: 198.06770000000003
  Fragment main chain atoms: [20, 19, 15, 27, 28, 24, 5]
  Fragment all atoms: [20, 21, 22, 63, 19, 62, 26, 15, 60, 61, 27, 28, 24, 5, 41, 42, 43]
  

• C₄H₇O₅
  Fragment probability: 0.93
  Fragment mass: 198.06770000000003
  Fragment main chain atoms: [20, 19, 15, 27, 28, 25, 6]
  Fragment all atoms: [20, 21, 22, 63, 19, 62, 26, 15, 60, 61, 27, 28, 25, 6, 44, 45, 46]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 16]
  Fragment all atoms: [1, 29, 30, 31, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 32, 33, 34, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 17]
  Fragment all atoms: [3, 35, 36, 37, 17]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 18]
  Fragment all atoms: [4, 38, 39, 40, 18]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [9, 16]
  Fragment all atoms: [9, 51, 7, 47, 48, 10, 52, 53, 16]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [11, 17]
  Fragment all atoms: [11, 54, 8, 49, 50, 12, 55, 56, 17]
  

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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