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

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Process a structure file

Publication files:

Formula: C₃₄H₅₀O₇
Compound mass: 570.754599999997
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₄H₅O₄
Fragment probability: 0.96
Fragment mass: 117.07989999999998
Fragment main chain atoms: [25, 8, 9, 26]
Fragment all atoms: [25, 36, 37, 90, 8, 63, 64, 9, 65, 66, 26, 38, 41]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
CBO	1HDC 2BEL
TH2	2CBQ 2CBT 2CBO
NTH	1BUQ
SIH	1DBM
Y01	6BWI 5ZX5 6O77 6NT4 6RV2 6RMG 6O72 3ZPR 4XNV 5OSA 6CNJ 6AEI 2Y02 6BQR 6BWD 6BQV 6D6T 6K7N 6CNK 2Y03 5W3S 6D6U 6G1K 5OCH 6PV8 6O6R 6PV7 6RV4 6NF4 4XP9 6RTW 2Y04 6O6A 6RV3 4XP4 4AA3 2Y00 2Y01 5C65 5CXV 5K7L 5Z96 6DMB 6OIJ 6DMY 5OSC 6K7M 5TR1 4XP6 6DZV 6NT3 3ZPQ 6K7K 6UKJ 6NF6 6K7G 6K7J 6K7L 5UN1 6K7I 6QD5 6K7H 4AYW 4XPT 4XP1

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).