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

Submission ID: 6O6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.74

List of identified carbohydrate fragments:

• C₆H₁₀O₄
  Fragment probability: 1.00
  Fragment mass: 146.14080000000004
  Fragment main chain atoms: [19, 39, 51, 26, 79, 43, 153, 67, 164]
  Fragment all atoms: [19, 127, 128, 39, 144, 84, 51, 26, 137, 3, 94, 95, 96, 79, 43, 148, 83, 153, 67, 164]
  

• C₆H₁₁O₄
  Fragment probability: 1.00
  Fragment mass: 147.14870000000002
  Fragment main chain atoms: [18, 37, 50, 25, 78, 42, 64, 143, 161, 152, 66, 163]
  Fragment all atoms: [18, 125, 126, 37, 50, 25, 136, 2, 91, 92, 93, 78, 42, 147, 84, 64, 143, 161, 152, 66, 163]
  

• C₆H₁₀O₄
  Fragment probability: 1.00
  Fragment mass: 146.14080000000004
  Fragment main chain atoms: [21, 40, 52, 28, 81, 45, 68, 154, 165]
  Fragment all atoms: [21, 131, 132, 40, 145, 85, 52, 28, 139, 5, 100, 101, 102, 81, 45, 150, 87, 68, 154, 165]
  

• C₆H₁₀O₄
  Fragment probability: 1.00
  Fragment mass: 146.14080000000004
  Fragment main chain atoms: [20, 41, 53, 27, 80, 44, 155, 69, 166]
  Fragment all atoms: [20, 129, 130, 41, 146, 86, 53, 27, 138, 4, 97, 98, 99, 80, 44, 149, 85, 155, 69, 166]
  

• C₇H₁₃O₄
  Fragment probability: 1.00
  Fragment mass: 144.1679
  Fragment main chain atoms: [22, 61, 58, 29, 82, 46, 158, 72, 168]
  Fragment all atoms: [22, 133, 134, 61, 7, 106, 107, 108, 75, 169, 58, 29, 140, 6, 103, 104, 105, 82, 46, 151, 86, 158, 72, 168]
  

• C₁₀H₁₁N₁O₄
  Fragment probability: 0.45
  Fragment mass: 171.15030000000004
  Fragment main chain atoms: [60, 36, 63, 59, 57, 76, 8]
  Fragment all atoms: [60, 77, 74, 36, 142, 16, 122, 123, 32, 63, 59, 73, 57, 157, 34, 141, 15, 56, 120, 121, 156, 76, 8, 109, 110, 111]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [60, 77, 9]
  Fragment all atoms: [60, 36, 142, 16, 122, 123, 63, 74, 77, 9, 112, 113, 114]
  

• C₅H₃N₁O₃
  Fragment probability: 0.41
  Fragment mass: 127.09790000000001
  Fragment main chain atoms: [60, 36, 63, 59]
  Fragment all atoms: [60, 77, 74, 36, 142, 16, 122, 123, 32, 63, 59, 73]
  

• C₁₁H₁₄N₁O₄
  Fragment probability: 0.48
  Fragment mass: 186.1847
  Fragment main chain atoms: [8, 76, 57, 59, 63, 36, 60, 77, 9]
  Fragment all atoms: [8, 109, 110, 111, 76, 57, 157, 34, 141, 15, 56, 120, 121, 156, 59, 73, 63, 36, 142, 16, 122, 123, 32, 60, 74, 77, 9, 112, 113, 114]
  

• C₆H₈N₁O₂
  Fragment probability: 0.46
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [8, 76, 57, 59]
  Fragment all atoms: [8, 109, 110, 111, 76, 57, 157, 34, 141, 15, 56, 120, 121, 156, 59, 73, 63]
  

• C₆H₆N₁O₃
  Fragment probability: 0.46
  Fragment mass: 142.13230000000001
  Fragment main chain atoms: [9, 77, 60, 36, 63, 59]
  Fragment all atoms: [9, 112, 113, 114, 77, 60, 74, 36, 142, 16, 122, 123, 32, 63, 59, 73]
  

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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