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

Submission ID: B8C
File name: alatis_output_compound.sdf

Formula: C21H25N4O15P1
Compound mass: 604.4137999999986
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.49

List of identified carbohydrate fragments:

  • C4H3O6
    Fragment probability: 0.76
    Fragment mass: 131.0635
    Fragment main chain atoms: [15, 14, 29]
    Fragment all atoms: [15, 17, 33, 32, 64, 40, 14, 16, 30, 31, 63, 29, 62]

  • C5H10N1O4
    Fragment probability: 0.82
    Fragment mass: 131.1295
    Fragment main chain atoms: [6, 12, 13, 11]
    Fragment all atoms: [6, 52, 53, 39, 12, 55, 27, 60, 13, 56, 28, 61, 11, 54, 5, 50, 51, 25, 26, 59]

  • C2H4O2
    Fragment probability: 1.00
    Fragment mass: 73.0704
    Fragment main chain atoms: [6, 12]
    Fragment all atoms: [6, 52, 53, 39, 12, 55, 27, 60]

  • C5H10O4
    Fragment probability: 0.90
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [6, 12, 13]
    Fragment all atoms: [6, 52, 53, 39, 12, 55, 27, 60, 13, 56, 11, 54, 5, 50, 51, 26, 59, 28, 61]

  • C4H2O4
    Fragment probability: 0.93
    Fragment mass: 85.0382
    Fragment main chain atoms: [16, 14]
    Fragment all atoms: [16, 30, 31, 63, 14, 15, 17, 40, 29, 62]

  • C3H2O4
    Fragment probability: 0.73
    Fragment mass: 131.0635
    Fragment main chain atoms: [16, 14, 15]
    Fragment all atoms: [16, 30, 31, 63, 14, 29, 62, 15, 40]

  • C3H2O4
    Fragment probability: 0.73
    Fragment mass: 130.0556
    Fragment main chain atoms: [17, 15, 14]
    Fragment all atoms: [17, 33, 32, 64, 15, 40, 14, 29, 62]

  • C4H2O4
    Fragment probability: 0.93
    Fragment mass: 86.04610000000001
    Fragment main chain atoms: [17, 15]
    Fragment all atoms: [17, 33, 32, 64, 15, 14, 16, 29, 62, 40]

  • C3H6N1O2
    Fragment probability: 0.71
    Fragment mass: 84.0963
    Fragment main chain atoms: [11, 13]
    Fragment all atoms: [11, 54, 5, 50, 51, 25, 26, 59, 13, 56, 28, 61]

  • C2H1O2
    Fragment probability: 0.93
    Fragment mass: 114.0562
    Fragment main chain atoms: [14, 15]
    Fragment all atoms: [14, 29, 62, 15, 40]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
B8C6A39
9Q66A4G
6AI7
9QF6A4H
9PX6A3D
FED4H7U
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).