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

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Process a structure file

Publication files:

Formula: C₃₂H₅₈N₂O₇S₁
Compound mass: 614.8747999999966
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₆N₁
Fragment probability: 0.20
Fragment mass: 86.1352
Fragment main chain atoms: [4, 34, 5]
Fragment all atoms: [4, 52, 53, 54, 34, 5, 55, 56, 57]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
CPS	3WO2 5FEP 6MWD 5FES 1F6A 1HV5 5FF2 4GRH 5FF4 4CZT 1IRJ 5VB2 4PLE 6DWN 5NFP 6C6R 2OLC 2Q3T 4UDD 3K9V 5FF0 5FEW 1XU7 4CZU 3CIW 3CIX 5DCJ 5FEZ 1PUC 5YIE 5YIB 6C6N 6C6P 3IIX 6CSD 5FEX 6HN6 5YIC 3IIZ 1XU9 1O91 1EX4 6P6X 5KLB 3CZR 4XCS 4X86 4JYD 5YID 4AFQ 4FNE 6MWB 5YIA 5FF3 1VK5 6DWM 6P6Y 3HAS 4PLD 1XJI 2PUN 5UC1 4FN9 3HAR 2PU8 6MWA 2PUL 3SLB 5G3J 5XGA 3HAQ 6MWG 3Q8D 2PUI 2OQO 3HAP 2PUP 4UDC 1GR3
1N7	6C1M 4JY9 4JYD 4JYE 4JYF 5YUC 4JXC 6C1P 5YUB 5YUA 4QE3
ZWI	6CJF 4IGH 6CJG
CXS	3M4F 2BJ0 6S8S 2HL6 3TW5 1N0X 6GAL 2QGQ 5K0B 3TFZ 6A0U 6EKJ 3L2H 3VIB 4MJF 5BMT 4ZXW 6IL3 3HJV 3NPD 3Q9F 6N91 2X1L 2FKA 5CCK 2DD9 3HVH 2IMD 2IMF 5DT7 2X1M 5JVK 4YJI 5CT2 4HAB 6A0R 5P9V 3WEE 5MTJ 2BK9 4OMG 4P7X 2IX9 2A26 3OBL 3R2H 5N2C 2WAX 4X2R 4JPQ 4BJP 5DLB 6JQR 2A32 6EFV 5JWB 3PJG 6A0S 5PA0 2VXV 4HKM 4R4E 2FLK 3L36 2DD7 1RZL 6A0T 4FOV 1Y1J 5JD8 5XCX 6PDJ 4OMH 1Y56 2X4A 6O3A 2IME 4NHO 1Z70 5AXG 4XFE
C15	3ZE8 6EQ9 6FW0 6FWC 2XFQ 2XFP 6EMH 2XFN 1X9P 1GZY 1X9T 2XCG 4NMC 1GZR 2VZ2 6FVZ 1H02 1GZZ

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).