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

Submission ID: 3H4
File name: alatis_output_compound.sdf

Formula: C31H45N3O7
Compound mass: 571.7030999999974
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.50
  • Compound probability: 0.59

List of identified carbohydrate fragments:

  • C2H4
    Fragment probability: 0.50
    Fragment mass: 41.0716
    Fragment main chain atoms: [1, 8]
    Fragment all atoms: [1, 42, 43, 44, 8, 63]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 53.0823
    Fragment main chain atoms: [2, 21]
    Fragment all atoms: [2, 45, 46, 47, 21]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 85.1471
    Fragment main chain atoms: [4, 31]
    Fragment all atoms: [4, 51, 52, 53, 31]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 85.1471
    Fragment main chain atoms: [5, 31]
    Fragment all atoms: [5, 54, 55, 56, 31]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 85.1471
    Fragment main chain atoms: [6, 31]
    Fragment all atoms: [6, 57, 58, 59, 31]

  • C5H8
    Fragment probability: 0.40
    Fragment mass: 55.098099999999995
    Fragment main chain atoms: [8, 9]
    Fragment all atoms: [8, 63, 1, 42, 43, 44, 9, 64, 14, 69, 70, 23, 80]

  • C11H15N2O2
    Fragment probability: 0.40
    Fragment mass: 148.16160000000002
    Fragment main chain atoms: [12, 19, 33, 28, 27, 34, 26]
    Fragment all atoms: [12, 67, 15, 71, 72, 23, 80, 19, 77, 33, 28, 36, 27, 82, 31, 4, 5, 6, 51, 52, 53, 54, 55, 56, 57, 58, 59, 34, 26, 35]

  • C11H14N2O2
    Fragment probability: 0.38
    Fragment mass: 163.1531
    Fragment main chain atoms: [16, 26, 34, 27, 28, 33, 19]
    Fragment all atoms: [16, 73, 11, 66, 10, 65, 26, 35, 34, 27, 82, 31, 4, 5, 6, 51, 52, 53, 54, 55, 56, 57, 58, 59, 28, 36, 33, 19, 77]

  • C8H11N2O2
    Fragment probability: 0.42
    Fragment mass: 134.13510000000002
    Fragment main chain atoms: [19, 33, 28, 27, 34, 26]
    Fragment all atoms: [19, 77, 33, 28, 36, 27, 82, 31, 4, 5, 6, 51, 52, 53, 54, 55, 56, 57, 58, 59, 34, 26, 35]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
3H44TV9
GMY2EXL
2WEQ
2YGE
1A4H
2YGF
3C11
2ESA
2YGA
GDM2ESA
2WEQ
3C11
2YGA
2EXL
4XDM
1A4H
2YGF
1YET
2YGE
4QS4AS9
KOS1OSF
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).