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

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Process a structure file

Publication files:

Formula: C₁₀H₁₃N₅O₃
Compound mass: 251.24140000000008
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₉N₁O₃
Fragment probability: 1.00
Fragment mass: 131.1295
Fragment main chain atoms: [10, 18, 6, 5]
Fragment all atoms: [10, 27, 15, 18, 6, 26, 2, 21, 22, 17, 31, 5, 25, 1, 19, 20, 16, 30]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
7D7	5TK9
3L1	2ZI5 2ZI4
3D1	1S2G 2ZI6 5M67 4WO3 2C5H 2ZI3 2Z3M 3IAR 4Q7F 3SI8
5AD	3SOM 5EXK 5C8A 3KOZ 5C8D 3KP1 1XRS 3KOW 5C8E 5YRV 6HTO 4R34 3KOX 3KP0 4REQ 1I9C 2XIJ 3KOY 5CJU 3O0O 5HR6 5FEZ 4R3U 5VSM 5YSH 5Z79 2XIQ 3O0N 5HR7 6D5X 5CJT 2CC2 6HTK 5YSN 6OXD 5YRT 5CJW 5CJV 3CI3 6D5K 5FEX 6QK7 6HTM 4S27 5YSR 5B7Q 6FD2 6OXC 4XC6 2FB3 3IIX
CC5	2CBX 2I2B

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).