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: TM6
File name: alatis_output_compound.sdf

Formula: C36H62O28S3
Compound mass: 1039.053199999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.96

List of identified carbohydrate fragments:

  • C6H11O5
    Fragment probability: 1.00
    Fragment mass: 163.14810000000006
    Fragment main chain atoms: [60, 34, 23, 14, 13, 7, 53, 96, 126, 44, 87, 117, 43, 86, 116]
    Fragment all atoms: [60, 34, 107, 23, 14, 13, 7, 80, 1, 68, 69, 37, 110, 53, 96, 126, 44, 87, 117, 43, 86, 116]

  • C6H11O5
    Fragment probability: 1.00
    Fragment mass: 163.14810000000006
    Fragment main chain atoms: [17, 20, 31, 57, 10, 28, 47, 90, 120, 50, 93, 123, 104, 56, 129]
    Fragment all atoms: [17, 20, 31, 57, 10, 83, 4, 74, 75, 40, 113, 28, 101, 47, 90, 120, 50, 93, 123, 104, 56, 129]

  • C6H10O5
    Fragment probability: 1.00
    Fragment mass: 162.14020000000005
    Fragment main chain atoms: [15, 24, 35, 61, 8, 26, 45, 88, 118, 54, 97, 127]
    Fragment all atoms: [15, 24, 35, 108, 61, 8, 81, 2, 70, 71, 38, 111, 26, 99, 63, 45, 88, 118, 54, 97, 127]

  • C6H10O5
    Fragment probability: 1.00
    Fragment mass: 162.14020000000005
    Fragment main chain atoms: [19, 22, 33, 59, 12, 30, 49, 92, 122, 52, 95, 125]
    Fragment all atoms: [19, 22, 33, 106, 63, 59, 12, 85, 6, 78, 79, 42, 115, 30, 103, 49, 92, 122, 52, 95, 125]

  • C6H10O5
    Fragment probability: 1.00
    Fragment mass: 162.14020000000005
    Fragment main chain atoms: [16, 25, 36, 62, 9, 27, 46, 89, 119, 55, 98, 128]
    Fragment all atoms: [16, 25, 36, 109, 62, 9, 82, 3, 72, 73, 39, 112, 27, 100, 64, 46, 89, 119, 55, 98, 128]

  • C6H10O5
    Fragment probability: 1.00
    Fragment mass: 162.14020000000005
    Fragment main chain atoms: [18, 21, 32, 58, 11, 29, 48, 91, 121, 51, 94, 124]
    Fragment all atoms: [18, 21, 32, 105, 64, 58, 11, 84, 5, 76, 77, 41, 114, 29, 102, 48, 91, 121, 51, 94, 124]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
TM68CGT
0TS4FG4
TM59CGT
JRV6MI1
SMD2WW1
5KK7
2WW3
4AYP
1X9D
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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).