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: 6NO
File name: alatis_output_compound.sdf

Formula: C61Cl2H88O32
Compound mass: 1404.234700000005
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.81

List of identified carbohydrate fragments:

  • C6H9O5
    Fragment probability: 1.00
    Fragment mass: 161.13230000000004
    Fragment main chain atoms: [40, 47, 43, 24, 82, 55, 163, 69, 182]
    Fragment all atoms: [40, 47, 169, 85, 43, 166, 74, 24, 152, 5, 108, 109, 110, 82, 55, 175, 88, 163, 69, 182]

  • C6H8O6
    Fragment probability: 1.00
    Fragment mass: 176.12380000000002
    Fragment main chain atoms: [48, 39, 44, 31, 83, 57, 68, 162, 181]
    Fragment all atoms: [48, 170, 76, 39, 44, 167, 88, 31, 158, 18, 144, 145, 73, 83, 57, 177, 89, 68, 162, 181]

  • C6H10O4
    Fragment probability: 1.00
    Fragment mass: 146.14080000000004
    Fragment main chain atoms: [15, 29, 41, 23, 80, 33, 156, 65, 178]
    Fragment all atoms: [15, 138, 139, 29, 41, 164, 86, 23, 151, 4, 105, 106, 107, 80, 33, 160, 84, 156, 65, 178]

  • C6H9O5
    Fragment probability: 1.00
    Fragment mass: 161.13230000000001
    Fragment main chain atoms: [16, 30, 42, 25, 90, 59, 157, 66, 179]
    Fragment all atoms: [16, 140, 141, 30, 42, 165, 84, 25, 153, 6, 111, 112, 113, 90, 59, 94, 95, 157, 66, 179]

  • C7H11O4
    Fragment probability: 1.00
    Fragment mass: 143.16
    Fragment main chain atoms: [17, 58, 50, 26, 81, 34]
    Fragment all atoms: [17, 142, 143, 58, 10, 123, 124, 125, 95, 50, 172, 94, 26, 154, 7, 114, 115, 116, 81, 34, 161, 85]

  • C5H6O5
    Fragment probability: 1.00
    Fragment mass: 146.0979
    Fragment main chain atoms: [45, 32, 19, 77, 56, 49]
    Fragment all atoms: [45, 168, 93, 32, 159, 92, 19, 146, 147, 77, 56, 176, 89, 49, 171, 87]

  • C8H10O7
    Fragment probability: 1.00
    Fragment mass: 186.11870000000005
    Fragment main chain atoms: [52, 51, 60, 28, 91, 61]
    Fragment all atoms: [52, 174, 79, 51, 173, 78, 60, 27, 8, 117, 118, 119, 64, 72, 183, 28, 155, 9, 120, 121, 122, 91, 61, 92, 93]

  • C4H7O2
    Fragment probability: 0.69
    Fragment mass: 87.09690000000002
    Fragment main chain atoms: [53, 21, 1]
    Fragment all atoms: [53, 70, 87, 21, 150, 2, 99, 100, 101, 1, 96, 97, 98]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
6NO5JVG
6UQ5KCR
6O15JVH
EVN5KCS
FI86BZO
6FBV
6C06
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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).