Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
Home
Process a structure file
Publication files:

Submission ID: 3ZR
File name: alatis_output_compound.sdf

Formula: C28Cl1H39N3O8P1
Compound mass: 612.0497999999978
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.64
  • Compound probability: 0.63

List of identified carbohydrate fragments:

  • C4H10O2
    Fragment probability: 0.62
    Fragment mass: 151.12030000000001
    Fragment main chain atoms: [3, 39, 41, 40, 4]
    Fragment all atoms: [3, 48, 49, 1, 42, 43, 44, 39, 41, 40, 4, 50, 51, 2, 45, 46, 47]

  • C15H18N2O5
    Fragment probability: 0.44
    Fragment mass: 320.235
    Fragment main chain atoms: [3, 39, 41, 27, 24, 31, 26, 23, 32, 28, 38, 18]
    Fragment all atoms: [3, 48, 49, 1, 42, 43, 44, 39, 41, 27, 77, 35, 80, 24, 76, 17, 70, 71, 21, 31, 26, 34, 23, 75, 16, 68, 69, 19, 74, 32, 28, 36, 38, 18, 72, 73, 20, 15, 11, 67, 63]

  • C5H10N1O2
    Fragment probability: 0.64
    Fragment mass: 149.0847
    Fragment main chain atoms: [3, 39, 41, 27]
    Fragment all atoms: [3, 48, 49, 1, 42, 43, 44, 39, 41, 27, 77, 24, 76, 17, 70, 71, 31, 35, 80]

  • C15H18N2O5
    Fragment probability: 0.44
    Fragment mass: 320.235
    Fragment main chain atoms: [4, 40, 41, 27, 24, 31, 26, 23, 32, 28, 38, 18]
    Fragment all atoms: [4, 50, 51, 2, 45, 46, 47, 40, 41, 27, 77, 35, 80, 24, 76, 17, 70, 71, 21, 31, 26, 34, 23, 75, 16, 68, 69, 19, 74, 32, 28, 36, 38, 18, 72, 73, 20, 15, 11, 67, 63]

  • C5H10N1O2
    Fragment probability: 0.64
    Fragment mass: 149.0847
    Fragment main chain atoms: [4, 40, 41, 27]
    Fragment all atoms: [4, 50, 51, 2, 45, 46, 47, 40, 41, 27, 77, 24, 76, 17, 70, 71, 31, 35, 80]

  • C13H13N2O4
    Fragment probability: 0.38
    Fragment mass: 212.2021
    Fragment main chain atoms: [18, 38, 28, 32, 23, 26, 31, 24, 27]
    Fragment all atoms: [18, 72, 73, 20, 15, 11, 67, 63, 38, 28, 36, 32, 23, 75, 16, 68, 69, 19, 74, 26, 34, 31, 24, 76, 17, 70, 71, 21, 27, 77, 35, 80]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
3ZR4XBB
V565TG1
DKT1N6F
ZIL4U0G
2L04NO9
Flag Counter

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).