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

Submission ID: 6O7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.76

List of identified carbohydrate fragments:

• C₆H₁₀O₄
  Fragment probability: 1.00
  Fragment mass: 146.14080000000004
  Fragment main chain atoms: [22, 38, 50, 28, 78, 43, 65, 151, 161]
  Fragment all atoms: [22, 129, 130, 38, 142, 82, 50, 28, 136, 5, 97, 98, 99, 78, 43, 147, 84, 65, 151, 161]
  

• C₆H₁₀O₄
  Fragment probability: 1.00
  Fragment mass: 146.14080000000004
  Fragment main chain atoms: [21, 39, 51, 27, 77, 42, 152, 66, 162]
  Fragment all atoms: [21, 127, 128, 39, 143, 83, 51, 27, 135, 4, 94, 95, 96, 77, 42, 146, 82, 152, 66, 162]
  

• C₇H₁₃O₄
  Fragment probability: 1.00
  Fragment mass: 144.1679
  Fragment main chain atoms: [23, 59, 56, 29, 79, 44, 155, 69, 164]
  Fragment all atoms: [23, 131, 132, 59, 7, 103, 104, 105, 72, 165, 56, 29, 137, 6, 100, 101, 102, 79, 44, 148, 83, 155, 69, 164]
  

• C₆H₁₀O₄
  Fragment probability: 1.00
  Fragment mass: 146.14080000000004
  Fragment main chain atoms: [20, 37, 49, 26, 76, 41, 150, 64, 160]
  Fragment all atoms: [20, 125, 126, 37, 141, 81, 49, 26, 134, 3, 91, 92, 93, 76, 41, 145, 80, 150, 64, 160]
  

• C₆H₁₁O₄
  Fragment probability: 1.00
  Fragment mass: 147.14870000000002
  Fragment main chain atoms: [19, 35, 48, 25, 75, 40, 61, 140, 157, 149, 63, 159]
  Fragment all atoms: [19, 123, 124, 35, 48, 25, 133, 2, 88, 89, 90, 75, 40, 144, 81, 61, 140, 157, 149, 63, 159]
  

• C₁₀H₁₁N₁O₄
  Fragment probability: 0.45
  Fragment mass: 171.15030000000004
  Fragment main chain atoms: [58, 34, 60, 57, 55, 73, 8]
  Fragment all atoms: [58, 74, 71, 34, 139, 15, 117, 118, 30, 60, 57, 70, 55, 154, 33, 138, 17, 54, 120, 121, 153, 73, 8, 106, 107, 108]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [58, 74, 9]
  Fragment all atoms: [58, 34, 139, 15, 117, 118, 60, 71, 74, 9, 109, 110, 111]
  

• C₅H₃N₁O₃
  Fragment probability: 0.41
  Fragment mass: 127.09790000000001
  Fragment main chain atoms: [58, 34, 60, 57]
  Fragment all atoms: [58, 74, 71, 34, 139, 15, 117, 118, 30, 60, 57, 70]
  

• C₁₁H₁₄N₁O₄
  Fragment probability: 0.48
  Fragment mass: 186.1847
  Fragment main chain atoms: [8, 73, 55, 57, 60, 34, 58, 74, 9]
  Fragment all atoms: [8, 106, 107, 108, 73, 55, 154, 33, 138, 17, 54, 120, 121, 153, 57, 70, 60, 34, 139, 15, 117, 118, 30, 58, 71, 74, 9, 109, 110, 111]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [8, 73, 55, 57]
  Fragment all atoms: [8, 106, 107, 108, 73, 55, 154, 33, 138, 17, 54, 120, 121, 153, 57, 70, 60]
  

• C₆H₆N₁O₃
  Fragment probability: 0.46
  Fragment mass: 142.13230000000001
  Fragment main chain atoms: [9, 74, 58, 34, 60, 57]
  Fragment all atoms: [9, 109, 110, 111, 74, 58, 71, 34, 139, 15, 117, 118, 30, 60, 57, 70]
  

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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