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

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Process a structure file

Publication files:

Formula: C₃₃H₃₆N₄O₆
Compound mass: 584.660699999998
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
DBV	4LMX 1QGW 4LM6 1XF6 4LMS 1XG0 6QX6
EL5	6PU2 6PTQ 6PTX 6G20 6G1Z 6G1Y
LBW	4ZRR 4Z1W 4O8G 3S7Q
LBV	6SAW 5NM3 5NWN 4ZRR 5LLX 4Q0I 3S7Q 4O8G 3S7N 4O0P 5LLW 5L8M 6SAX 4Q0J 4Y5F 4O01 6FHT 3S7P 3S7O 5LBR 5NFX 5LLY 5MG1 5MG0 4E04 2OOL 5K5B 4IJG 2O9C 6ET7 6FTD 4Y3I 4Q0H 4Z1W 4CQH 5AJG 2O9B
BL3	3AJH 3I94

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).