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: LTC
File name: alatis_output_compound.sdf

Formula: C39H70N2O13
Compound mass: 774.9758999999966
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:

  • C6H10O6
    Fragment probability: 1.00
    Fragment mass: 178.13960000000006
    Fragment main chain atoms: [36, 37, 34, 29, 53, 39, 114, 48, 124, 46, 112, 122]
    Fragment all atoms: [36, 37, 115, 54, 34, 29, 109, 23, 101, 102, 42, 121, 53, 39, 117, 50, 114, 48, 124, 46, 112, 122]

  • C8H13N2O4
    Fragment probability: 1.00
    Fragment mass: 203.2151
    Fragment main chain atoms: [33, 35, 32, 26, 51, 38, 27, 120, 4, 43, 41, 113, 47, 123]
    Fragment all atoms: [33, 111, 35, 32, 110, 40, 26, 107, 3, 61, 62, 63, 51, 38, 116, 54, 27, 120, 4, 64, 65, 66, 43, 41, 113, 47, 123]

  • C3H5O3
    Fragment probability: 0.98
    Fragment mass: 89.06979999999999
    Fragment main chain atoms: [24, 28, 25]
    Fragment all atoms: [24, 103, 104, 49, 28, 108, 52, 25, 105, 106, 50]

  • C4H6O2
    Fragment probability: 0.62
    Fragment mass: 85.08109999999999
    Fragment main chain atoms: [24, 49, 30]
    Fragment all atoms: [24, 103, 104, 49, 30, 21, 97, 98, 19, 93, 94, 44]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [24, 28, 52, 31]
    Fragment all atoms: [24, 103, 104, 49, 28, 108, 25, 105, 106, 50, 52, 31, 22, 99, 100, 20, 95, 96, 45]

  • C6H9O4
    Fragment probability: 0.71
    Fragment mass: 115.10699999999999
    Fragment main chain atoms: [25, 28, 24, 49, 30]
    Fragment all atoms: [25, 105, 106, 50, 28, 108, 52, 24, 103, 104, 49, 30, 21, 97, 98, 19, 93, 94, 44]

  • C9H13O5
    Fragment probability: 0.64
    Fragment mass: 141.1442
    Fragment main chain atoms: [30, 49, 24, 28, 52, 31]
    Fragment all atoms: [30, 21, 97, 98, 19, 93, 94, 44, 49, 24, 103, 104, 28, 108, 25, 105, 106, 50, 52, 31, 22, 99, 100, 20, 95, 96, 45]

  • C6H10
    Fragment probability: 0.42
    Fragment mass: 54.090199999999996
    Fragment main chain atoms: [14, 15]
    Fragment all atoms: [14, 85, 13, 83, 84, 12, 81, 82, 15, 86, 16, 87, 88, 17, 89, 90]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
LTC3SDF
3A7B
3O4K
JLS4WWK
4WO4
4LHU
4WW2
DB33VWJ
3ARF
09N3UBX
DB63ARG
3RUG
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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).