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

Submission ID: ENX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.81

List of identified carbohydrate fragments:

• C₇H₁₁O₄
  Fragment probability: 1.00
  Fragment mass: 159.15940000000003
  Fragment main chain atoms: [17, 21, 15, 16, 23, 27]
  Fragment all atoms: [17, 73, 74, 21, 78, 32, 43, 44, 92, 15, 69, 70, 16, 71, 72, 23, 79, 37, 88, 27, 82, 46]
  

• C₆H₇O₁
  Fragment probability: 0.38
  Fragment mass: 112.08329999999998
  Fragment main chain atoms: [13, 26, 47]
  Fragment all atoms: [13, 67, 5, 59, 4, 57, 58, 26, 81, 29, 83, 24, 80, 47]
  

• C₄H₃O₂
  Fragment probability: 0.44
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [28, 14]
  Fragment all atoms: [28, 40, 46, 14, 68, 9, 63, 7, 61]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [2, 19]
  Fragment all atoms: [2, 51, 52, 53, 19]
  

• C₉H₁₂O₃
  Fragment probability: 0.50
  Fragment mass: 126.15270000000001
  Fragment main chain atoms: [3, 20, 30, 31, 25]
  Fragment all atoms: [3, 54, 55, 56, 20, 77, 22, 12, 66, 30, 84, 41, 90, 31, 85, 42, 91, 25, 18, 75, 76, 24, 80, 39]
  

• C₅H₇O₁
  Fragment probability: 0.45
  Fragment mass: 83.1082
  Fragment main chain atoms: [3, 20, 30]
  Fragment all atoms: [3, 54, 55, 56, 20, 77, 22, 12, 66, 30, 84, 41, 90]
  

• C₈H₁₁O₃
  Fragment probability: 0.53
  Fragment mass: 111.1183
  Fragment main chain atoms: [3, 20, 30, 31]
  Fragment all atoms: [3, 54, 55, 56, 20, 77, 22, 12, 66, 30, 84, 41, 90, 31, 85, 25, 18, 75, 76, 39, 42, 91]
  

• C₈H₁₁O₃
  Fragment probability: 0.53
  Fragment mass: 82.10030000000002
  Fragment main chain atoms: [25, 31, 30]
  Fragment all atoms: [25, 18, 75, 76, 24, 80, 39, 31, 85, 42, 91, 30, 84, 20, 77, 3, 22, 54, 55, 56, 41, 90]
  

• C₄H₅O₂
  Fragment probability: 0.56
  Fragment mass: 69.0817
  Fragment main chain atoms: [25, 31]
  Fragment all atoms: [25, 18, 75, 76, 24, 80, 39, 31, 85, 42, 91]
  

• C₇H₁₀O₃
  Fragment probability: 0.57
  Fragment mass: 67.0659
  Fragment main chain atoms: [30, 31]
  Fragment all atoms: [30, 84, 20, 77, 3, 22, 54, 55, 56, 41, 90, 31, 85, 25, 18, 75, 76, 39, 42, 91]
  

• C₁₁H₁₅O₅
  Fragment probability: 0.57
  Fragment mass: 196.19940000000003
  Fragment main chain atoms: [30, 31, 25, 18, 24, 29, 26, 13]
  Fragment all atoms: [30, 84, 20, 77, 3, 22, 54, 55, 56, 41, 90, 31, 85, 42, 91, 25, 39, 18, 75, 76, 24, 80, 38, 89, 29, 83, 26, 81, 47, 13, 67]
  

• C₄H₆O₁
  Fragment probability: 0.50
  Fragment mass: 96.12680000000002
  Fragment main chain atoms: [30, 20, 22]
  Fragment all atoms: [30, 84, 41, 90, 20, 77, 3, 54, 55, 56, 22]
  

• C₇H₉O₄
  Fragment probability: 0.61
  Fragment mass: 183.18080000000003
  Fragment main chain atoms: [31, 25, 18, 24, 29, 26, 13]
  Fragment all atoms: [31, 85, 42, 91, 25, 39, 18, 75, 76, 24, 80, 38, 89, 29, 83, 26, 81, 47, 13, 67]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 69.0817
  Fragment main chain atoms: [5, 13]
  Fragment all atoms: [5, 59, 4, 57, 58, 1, 48, 49, 50, 13, 67, 26, 81, 29, 83, 47]
  

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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