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: QKH
File name: alatis_output_compound.sdf

Formula: C49H84O35
Compound mass: 1233.1669000000056
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.92

List of identified carbohydrate fragments:

  • C6H9O6
    Fragment probability: 1.00
    Fragment mass: 177.13170000000002
    Fragment main chain atoms: [17, 74, 46, 38, 26, 32, 60, 131, 165]
    Fragment all atoms: [17, 122, 10, 110, 111, 52, 157, 74, 46, 151, 79, 38, 143, 66, 26, 32, 137, 80, 60, 131, 165]

  • C6H10O6
    Fragment probability: 1.00
    Fragment mass: 178.13960000000006
    Fragment main chain atoms: [16, 71, 43, 24, 23, 31, 58, 129, 163, 57, 128, 162]
    Fragment all atoms: [16, 121, 9, 108, 109, 51, 156, 71, 43, 148, 78, 24, 23, 31, 136, 79, 58, 129, 163, 57, 128, 162]

  • C6H10O6
    Fragment probability: 1.00
    Fragment mass: 178.13960000000006
    Fragment main chain atoms: [15, 72, 44, 25, 22, 30, 59, 130, 164, 127, 56, 161]
    Fragment all atoms: [15, 120, 8, 106, 107, 50, 155, 72, 44, 149, 83, 25, 22, 30, 135, 78, 59, 130, 164, 127, 56, 161]

  • C6H9O6
    Fragment probability: 1.00
    Fragment mass: 177.13170000000002
    Fragment main chain atoms: [18, 75, 47, 39, 27, 33, 61, 132, 166]
    Fragment all atoms: [18, 123, 11, 112, 113, 53, 158, 75, 47, 152, 82, 39, 144, 67, 27, 33, 138, 81, 61, 132, 166]

  • C6H8O6
    Fragment probability: 1.00
    Fragment mass: 176.12380000000005
    Fragment main chain atoms: [20, 76, 49, 42, 41, 36]
    Fragment all atoms: [20, 125, 13, 116, 117, 55, 160, 76, 49, 154, 81, 42, 147, 70, 41, 146, 69, 36, 141, 84]

  • C6H9O6
    Fragment probability: 1.00
    Fragment mass: 177.13170000000002
    Fragment main chain atoms: [19, 73, 45, 29, 37, 35, 63, 134, 168]
    Fragment all atoms: [19, 124, 12, 114, 115, 54, 159, 73, 45, 150, 84, 29, 37, 142, 65, 35, 140, 83, 63, 134, 168]

  • C6H8O6
    Fragment probability: 1.00
    Fragment mass: 176.12380000000002
    Fragment main chain atoms: [34, 28, 40, 48, 77, 21, 62, 133, 167]
    Fragment all atoms: [34, 139, 82, 28, 40, 145, 68, 48, 153, 80, 77, 21, 126, 14, 118, 119, 64, 62, 133, 167]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
M5S3CV5
4CQ4YEF
4YEE
QKH2QKH
2M63OB0
W9T3W9T
6B94
6NWM
6B8K
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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).