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

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Process a structure file

Publication files:

Formula: C₆H₁₃N₁O₄
Compound mass: 163.17120000000008
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₁N₁O₄
Fragment probability: 1.00
Fragment mass: 163.17120000000006
Fragment main chain atoms: [11, 6, 5, 4, 3, 2, 10, 19, 24, 9, 18, 23, 8, 17, 22]
Fragment all atoms: [11, 6, 5, 4, 3, 16, 7, 2, 15, 1, 12, 13, 14, 10, 19, 24, 9, 18, 23, 8, 17, 22]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
AGL	3BLP 1Z32 1MFU 3BLK 1NM9 3DHP 1MFV 5CSU 1CPU 1PIG
DAG	2PIK 6CGT 1PIK 2L65
GDA	1OCB
1GN	5JSD 5JSE 3GAL
GCS	3VFJ 3WQW 4OLT 3WQV 4QWP 2VZS 4MFP 5W7B 3VFK 2VZV 5HWA 5KF8 6JAX 5DGR 5NNW 5GSM 4CU4 2XAD 1QGI 5GQB 4P7N 1E9L 6BPL 5KGP 4PJZ 5VNC 4ZZ8 3FXI 5W7F 3CO4 4MFL 6BPP 4Q36 5UW4 4PK0 4MFQ 6HWL

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).