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

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Process a structure file

Publication files:

Formula: C₁₀H₁₅N₂O₇P₁S₁
Compound mass: 338.2735000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₇N₁O₂
Fragment probability: 1.00
Fragment mass: 113.11429999999999
Fragment main chain atoms: [2, 7, 6, 19, 8]
Fragment all atoms: [2, 25, 26, 7, 31, 6, 30, 4, 28, 29, 18, 19, 8, 32, 12]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
TSP	4GFH 1AC3 1EON 3L4J 1EO3 3L4K 1EO4
US1	2KFN 2KFZ
2DT	3PV8 1X9W 1T8E 3V6K 2AJQ 3GIL 4DU3 3RBE 4YFU 4EZ9 1SL0 4I27 1NN0 1SKW 3C5G 1NN5 1SKS 3BDP 4DU1 1X9S 3RRH 1NN1 3RAX 1NN3 1XSN 4F3O 1X9M 3HWT 1QTM
T
0DT	1FV8 5VY7

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).