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

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Process a structure file

Publication files:

Formula: C₃H₇O₆P₁
Compound mass: 170.05760000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₃H₅O₃
Fragment probability: 0.98
Fragment mass: 89.06979999999999
Fragment main chain atoms: [1, 3, 2]
Fragment all atoms: [1, 11, 12, 4, 15, 3, 5, 2, 13, 14, 9]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
13P	2QUU 1FDJ 1OK4 3MHG 5UJW 3T2G 2QJH 2QUT 5TK3 3Q94 5KTN 1E48 2QJI 1WPQ 5TKC 1NEY 3EKL 2R4J 4YMZ 3DFS 5VJD 5VJF 3EKZ 6E90 1J4E 6BTG 4RGQ 3DFO 2WM1 1E47 5F4W 1NF0 5UD0 3BXF 2R4E 5UCK 5UD2 5UCP 1ADO 5UCZ 2FJK 5TKL 6IUY 3T2C 3R1M 5F2G 3BXE 3BV4 1K8Y 5UCN 6NSO 4C25 5F4S 2V2A
HPV	3DDN
PDI	6NUH 1KFV 2NPZ 1PJI 3EEO 1EJZ 1NNJ
48X	4Y7F
DG2	3WCP 2H4Z 5KSI 2XCV 1B86 3FDZ 2HHJ 2XJF 4L7Y

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).