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

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Process a structure file

Publication files:

Formula: C₁₁H₁₄N₂O₃S₁
Compound mass: 254.30490000000012
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
TYX	2PQT
FOE	1BX9
NPH	1A18
YCM	6C1R 5LE5 3BCP 5V3P 4ZKX 4IXK 6HLO 3EYU 3NYG 4KVV 3NXN 3IAW 4ZRH 1N1X 3FL1 5LEX 5WB2 5C1M 6E20 5MJ3 4ZKW 5T1A 3NWX 3NXE 5TCX 6UHD 3FL0 4N4C 6D27 3IA9 3FKZ 2R0Z 1PX5 4ZMC 1TQ9 4ITT 5V3B 4ZL5 4ISP 4ISM 4ZKH 5LF7 5OCH 4IWK 6D26 4ITW 6FJ3 4IWJ 2O40 5LF4 4ZL6 3I2L 6HLP 6MXT 5ZKF 3HLO 5LF1 2A8Q 2R0W 5LF0 2A8R 5LEZ 4QDT 4OO9 3FSM 6FFH 1L0Q 1TJH 3FL3 5LF3 6ME4 3GI0 4ZS5 3NWQ 4ZLW 5LEY 4OE8 6ME2 5LF6 5DOD 5ZKE 2YAX 3HZC 6PS8 3DCK 1TJI 2A8P 6FFI 6CSY 2A8S 3EYS 1TJG 3KA2 6ME5 3DCR 3JWD 3ESW 1N3Z 6C1Q 6ME3
ML3	6AZE 3C1B

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).