Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

Home
Process a structure file

Publication files:

Formula: C₃₄Fe₁H₃₂N₄O₅
Compound mass: 632.4853999999982
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₃
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [1, 7]
Fragment all atoms: [1, 44, 45, 7, 60]
C₂H₃
Fragment probability: 0.38
Fragment mass: 39.0558
Fragment main chain atoms: [2, 8]
Fragment all atoms: [2, 46, 47, 8, 61]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
HDD	1YE9 2IUF 3PQ4 4B5K 1P81 3PQ7 4AUE 4ENQ 5BV2 3PQ3 3P9P 3P9R 1GGJ 5DOQ 4ENV 5XY4 5Y17 6RX4 4ENT 3PQ2 5XZM 4AUN 5XVZ 3P9Q 5ZZ1 4B31 1GGE 3PQ8 5XZN 4ENU 3P9S 1SY7 4ENS 4ENW 4B7A 5IR6 2XF2 3PQ6 4B40 3PQ5 4AUM 6RKO
HDE	3PQ2 3P9P 3PQ6 3PQ4 3PQ5 3PQ8 3PQ3 3P9S 3PQ7 3P9Q
HCO	1QYZ
HFM	1R0Q
HDM	1MNY

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

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.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).