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

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Process a structure file

Publication files:

Formula: C₃H₈O₂S₁
Compound mass: 108.15910000000005
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
SGM	3DDQ 3ZFT 1QFM 6GVA 1OIY 3DOG 4EOQ 4B0Z 4EOJ 3BHV 1OIU 4EOK 2IW6 1OGU 5LMK 3BHT 1OI9 4BCO 4BCP 3ZFP 4EOI 2IW9 2IW8 4BCM 3MY5 3ZFQ 3ZFO 4EOP 4EOL 3ZFU 3ZFN 4EOO 3ZFR 4BCK
9DC	5ZJ8
9EX	5ZJC
DTU	3SBC 1W4R 2IYG 4G0N 4DLZ 1O9J 3H9M 4CM3 2VNF 3ZZX 2XPD 2YHI 3V4F 1TV8 2IYI 3GUE 6GSZ 1W19 4E4U 2C92 2H00 3MVX 3I9U 3C61 4DLX 4B2Z 2WVQ 2VK3 2HP0 4WXH 3G36 2WXB 2BGC 3QHW 4DLR 1YWM 1KZI 4AUW 3P7X 4G8T
DTV	3K2G 3P9C 3G36 1YVJ 3NEC 1W19 3IIM 3P7X 4QT3 2RAM 4A0D 3UB4 4B1H 3I8R 3I9T 4DNP 3AO2 3R0H 5C17 2EAK 3MVX 5EXJ 3SBC 4B1I 1NYT 3H65 2YHI 5EXI 5AQW 3F46 6I9A 4B1G

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).