Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
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Process a structure file
Publication files:

Submission ID: 4S0
File name: alatis_output_compound.sdf

Formula: C49H80N10O33
Compound mass: 1337.2035000000046
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.97

List of identified carbohydrate fragments:

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [38, 29, 26, 20, 88, 47, 79, 139, 171, 70, 130, 162, 67, 127, 159]
    Fragment all atoms: [38, 29, 26, 20, 121, 5, 98, 99, 61, 153, 88, 47, 148, 91, 79, 139, 171, 70, 130, 162, 67, 127, 159]

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [39, 30, 27, 21, 89, 48, 80, 140, 172, 71, 131, 163, 68, 128, 160]
    Fragment all atoms: [39, 30, 27, 21, 122, 6, 100, 101, 62, 154, 89, 48, 149, 92, 80, 140, 172, 71, 131, 163, 68, 128, 160]

  • C6H11O6
    Fragment probability: 1.00
    Fragment mass: 179.14750000000006
    Fragment main chain atoms: [37, 28, 25, 19, 87, 46, 138, 78, 170, 69, 129, 161, 66, 126, 158]
    Fragment all atoms: [37, 28, 25, 19, 120, 4, 96, 97, 60, 152, 87, 46, 147, 90, 138, 78, 170, 69, 129, 161, 66, 126, 158]

  • C6H10N1O5
    Fragment probability: 1.00
    Fragment mass: 176.14690000000004
    Fragment main chain atoms: [35, 32, 41, 23, 85, 44, 76, 136, 168, 73, 133, 165]
    Fragment all atoms: [35, 32, 41, 142, 91, 23, 124, 8, 104, 105, 64, 156, 85, 44, 145, 58, 76, 136, 168, 73, 133, 165]

  • C6H10N1O5
    Fragment probability: 1.00
    Fragment mass: 176.14690000000004
    Fragment main chain atoms: [36, 33, 42, 24, 86, 45, 77, 137, 169, 74, 134, 166]
    Fragment all atoms: [36, 33, 42, 143, 92, 24, 125, 9, 106, 107, 65, 157, 86, 45, 146, 59, 77, 137, 169, 74, 134, 166]

  • C6H10N1O5
    Fragment probability: 1.00
    Fragment mass: 176.14690000000004
    Fragment main chain atoms: [34, 31, 40, 22, 84, 43, 75, 135, 167, 72, 132, 164]
    Fragment all atoms: [34, 31, 40, 141, 90, 22, 123, 7, 102, 103, 63, 155, 84, 43, 144, 57, 75, 135, 167, 72, 132, 164]

  • C10H12N3O3
    Fragment probability: 0.39
    Fragment mass: 182.17619999999997
    Fragment main chain atoms: [10, 81, 13, 49, 14, 82, 11]
    Fragment all atoms: [10, 108, 109, 16, 1, 93, 51, 81, 13, 114, 115, 49, 15, 118, 119, 83, 50, 14, 116, 117, 82, 11, 110, 111, 17, 2, 94, 52]

  • C10H12N3O3
    Fragment probability: 0.39
    Fragment mass: 182.17619999999997
    Fragment main chain atoms: [10, 81, 13, 49, 15, 83, 12]
    Fragment all atoms: [10, 108, 109, 16, 1, 93, 51, 81, 13, 114, 115, 49, 14, 116, 117, 82, 50, 15, 118, 119, 83, 12, 112, 113, 18, 3, 95, 53]

  • C7H9N2O1
    Fragment probability: 0.34
    Fragment mass: 98.103
    Fragment main chain atoms: [10, 81, 13]
    Fragment all atoms: [10, 108, 109, 16, 1, 93, 51, 81, 13, 114, 115, 49, 15, 14, 118, 119, 116, 117, 50]

  • C7H9N2O3
    Fragment probability: 0.47
    Fragment mass: 142.1323
    Fragment main chain atoms: [10, 81, 13, 49, 14]
    Fragment all atoms: [10, 108, 109, 16, 1, 93, 51, 81, 13, 114, 115, 49, 15, 118, 119, 83, 50, 14, 116, 117, 82]

  • C5H5N1O1
    Fragment probability: 0.32
    Fragment mass: 126.13289999999999
    Fragment main chain atoms: [10, 81, 13, 49]
    Fragment all atoms: [10, 108, 109, 16, 1, 93, 51, 81, 13, 114, 115, 49]

  • C10H12N3O3
    Fragment probability: 0.39
    Fragment mass: 182.17619999999997
    Fragment main chain atoms: [11, 82, 14, 49, 15, 83, 12]
    Fragment all atoms: [11, 110, 111, 17, 2, 94, 52, 82, 14, 116, 117, 49, 13, 114, 115, 81, 50, 15, 118, 119, 83, 12, 112, 113, 18, 3, 95, 53]

  • C7H9N2O3
    Fragment probability: 0.47
    Fragment mass: 142.1323
    Fragment main chain atoms: [11, 82, 14, 49, 13]
    Fragment all atoms: [11, 110, 111, 17, 2, 94, 52, 82, 14, 116, 117, 49, 15, 118, 119, 83, 50, 13, 114, 115, 81]

  • C7H9N2O1
    Fragment probability: 0.34
    Fragment mass: 98.103
    Fragment main chain atoms: [11, 82, 14]
    Fragment all atoms: [11, 110, 111, 17, 2, 94, 52, 82, 14, 116, 117, 49, 15, 13, 118, 119, 114, 115, 50]

  • C5H5N1O1
    Fragment probability: 0.32
    Fragment mass: 126.13289999999999
    Fragment main chain atoms: [11, 82, 14, 49]
    Fragment all atoms: [11, 110, 111, 17, 2, 94, 52, 82, 14, 116, 117, 49]

  • C7H9N2O3
    Fragment probability: 0.47
    Fragment mass: 142.1323
    Fragment main chain atoms: [12, 83, 15, 49, 13]
    Fragment all atoms: [12, 112, 113, 18, 3, 95, 53, 83, 15, 118, 119, 49, 14, 116, 117, 82, 50, 13, 114, 115, 81]

  • C7H9N2O1
    Fragment probability: 0.34
    Fragment mass: 98.103
    Fragment main chain atoms: [12, 83, 15]
    Fragment all atoms: [12, 112, 113, 18, 3, 95, 53, 83, 15, 118, 119, 49, 13, 14, 114, 115, 116, 117, 50]

  • C5H5N1O1
    Fragment probability: 0.32
    Fragment mass: 126.13289999999999
    Fragment main chain atoms: [12, 83, 15, 49]
    Fragment all atoms: [12, 112, 113, 18, 3, 95, 53, 83, 15, 118, 119, 49]

  • C4H6N1O3
    Fragment probability: 0.67
    Fragment mass: 102.0884
    Fragment main chain atoms: [13, 49, 14]
    Fragment all atoms: [13, 114, 115, 81, 49, 15, 118, 119, 83, 50, 14, 116, 117, 82]

  • C2H2O1
    Fragment probability: 0.50
    Fragment mass: 86.089
    Fragment main chain atoms: [13, 49]
    Fragment all atoms: [13, 114, 115, 81, 49]

  • C2H2O1
    Fragment probability: 0.50
    Fragment mass: 86.089
    Fragment main chain atoms: [14, 49]
    Fragment all atoms: [14, 116, 117, 82, 49]

  • C2H2O1
    Fragment probability: 0.50
    Fragment mass: 86.089
    Fragment main chain atoms: [15, 49]
    Fragment all atoms: [15, 118, 119, 83, 49]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
4S04UW5
4UW4
50G4UW3
9PH5O9Q
9PB5O9O
9PW5OA2
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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

Disclaimer:

  • The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
  • The NetwrokX library is used in the CTPIC source codes.
  • The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).