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

Submission ID: M0E
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₆H₈N₁O₆
  Fragment probability: 1.00
  Fragment mass: 176.12380000000005
  Fragment main chain atoms: [52, 49, 50, 55, 104, 65, 87, 184, 212, 84, 181, 209, 85, 182, 210]
  Fragment all atoms: [52, 49, 50, 55, 187, 60, 89, 74, 104, 65, 194, 102, 87, 184, 212, 84, 181, 209, 85, 182, 210]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [51, 48, 45, 39, 100, 64, 86, 183, 211, 83, 180, 208, 80, 177, 205]
  Fragment all atoms: [51, 48, 45, 39, 172, 27, 165, 166, 75, 203, 100, 64, 193, 97, 86, 183, 211, 83, 180, 208, 80, 177, 205]
  

• C₇H₈N₁O₆
  Fragment probability: 1.00
  Fragment mass: 171.12720000000004
  Fragment main chain atoms: [56, 57, 69, 58, 106, 66]
  Fragment all atoms: [56, 188, 105, 57, 189, 107, 69, 11, 139, 140, 141, 93, 214, 58, 190, 59, 88, 70, 106, 66, 195, 108]
  

• C₈H₁₃N₁O₅
  Fragment probability: 1.00
  Fragment mass: 203.192
  Fragment main chain atoms: [43, 46, 53, 34, 99, 62, 35, 200, 7, 76, 72, 81, 178, 206]
  Fragment all atoms: [43, 175, 46, 53, 185, 102, 34, 171, 6, 124, 125, 126, 99, 62, 191, 103, 35, 200, 7, 127, 128, 129, 76, 72, 81, 178, 206]
  

• C₈H₁₂N₁O₆
  Fragment probability: 1.00
  Fragment mass: 218.18349999999998
  Fragment main chain atoms: [44, 47, 54, 40, 101, 63, 36, 201, 8, 77, 73, 82, 179, 207]
  Fragment all atoms: [44, 176, 47, 54, 186, 103, 40, 173, 28, 167, 168, 97, 101, 63, 192, 105, 36, 201, 8, 130, 131, 132, 77, 73, 82, 179, 207]
  

• C₆H₇O₄
  Fragment probability: 0.62
  Fragment mass: 131.1064
  Fragment main chain atoms: [26, 96, 41, 29]
  Fragment all atoms: [26, 163, 164, 23, 159, 32, 96, 41, 174, 61, 90, 91, 213, 29, 169, 170, 98]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [26, 23]
  Fragment all atoms: [26, 163, 164, 96, 23, 159]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [26, 23, 32]
  Fragment all atoms: [26, 163, 164, 96, 23, 159, 32]
  

• C₃H₄O₄
  Fragment probability: 0.85
  Fragment mass: 104.06129999999999
  Fragment main chain atoms: [29, 41, 61]
  Fragment all atoms: [29, 169, 170, 98, 41, 174, 96, 61, 90, 91, 213]
  

• C₅H₇O₄
  Fragment probability: 0.75
  Fragment mass: 143.1171
  Fragment main chain atoms: [29, 41, 96, 26, 23]
  Fragment all atoms: [29, 169, 170, 98, 41, 174, 61, 90, 91, 213, 96, 26, 163, 164, 23, 159]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 30]
  Fragment all atoms: [1, 110, 111, 112, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 30]
  Fragment all atoms: [2, 113, 114, 115, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 31]
  Fragment all atoms: [3, 116, 117, 118, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 32]
  Fragment all atoms: [4, 119, 120, 121, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [9, 68]
  Fragment all atoms: [9, 133, 134, 135, 68]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [10, 68]
  Fragment all atoms: [10, 136, 137, 138, 68]
  

• C₈H₁₄
  Fragment probability: 0.44
  Fragment mass: 52.0744
  Fragment main chain atoms: [13, 24]
  Fragment all atoms: [13, 144, 12, 142, 143, 16, 148, 149, 24, 160, 68, 9, 10, 25, 133, 134, 135, 136, 137, 138, 161, 162]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [15, 30]
  Fragment all atoms: [15, 147, 14, 145, 146, 17, 150, 151, 30]
  

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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