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: FVP
File name: alatis_output_compound.sdf

Formula: C42H64N6O20
Compound mass: 972.9831999999972
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.68

List of identified carbohydrate fragments:

  • C6H10O6
    Fragment probability: 1.00
    Fragment mass: 178.13960000000006
    Fragment main chain atoms: [25, 65, 39, 35, 33, 36, 113, 59, 131, 57, 111, 129]
    Fragment all atoms: [25, 105, 16, 98, 99, 49, 122, 65, 39, 116, 63, 35, 33, 36, 114, 67, 113, 59, 131, 57, 111, 129]

  • C6H10O6
    Fragment probability: 1.00
    Fragment mass: 178.13960000000006
    Fragment main chain atoms: [31, 32, 34, 40, 66, 26, 109, 55, 127, 110, 56, 128, 112, 58, 130]
    Fragment all atoms: [31, 32, 34, 40, 117, 67, 66, 26, 106, 17, 100, 101, 64, 109, 55, 127, 110, 56, 128, 112, 58, 130]

  • C10H13N2O7
    Fragment probability: 1.00
    Fragment mass: 244.20090000000005
    Fragment main chain atoms: [28, 23, 12, 42, 68, 37, 27, 121, 15, 45, 52, 103, 50, 123]
    Fragment all atoms: [28, 107, 23, 12, 91, 92, 42, 41, 62, 61, 132, 64, 68, 37, 115, 30, 108, 24, 104, 54, 126, 27, 121, 15, 96, 97, 48, 45, 52, 103, 50, 123]

  • C3H6N1O2
    Fragment probability: 0.71
    Fragment mass: 84.0963
    Fragment main chain atoms: [24, 30]
    Fragment all atoms: [24, 104, 13, 93, 94, 44, 51, 124, 30, 108, 54, 126]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 96.107
    Fragment main chain atoms: [24, 13, 44, 38]
    Fragment all atoms: [24, 104, 51, 124, 13, 93, 94, 44, 38, 60]

  • C4H6N1O3
    Fragment probability: 0.67
    Fragment mass: 125.125
    Fragment main chain atoms: [30, 24, 13, 44, 38]
    Fragment all atoms: [30, 108, 54, 126, 24, 104, 51, 124, 13, 93, 94, 44, 38, 60]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
FVP6D4A
6D49
4254XQB
4234XQA
GXB6HKV
BND1OD9
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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).