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

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Process a structure file

Publication files:

Formula: C₁₅Cl₂H₂₂N₂O₅
Compound mass: 381.25070000000005
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₁₄H₁₇N₂O₅
Fragment probability: 1.00
Fragment mass: 252.24269999999999
Fragment main chain atoms: [8, 13, 24, 15, 11, 9, 12, 44, 6, 19, 22]
Fragment all atoms: [8, 7, 4, 34, 35, 20, 45, 13, 23, 24, 15, 14, 3, 41, 31, 32, 33, 11, 40, 9, 38, 10, 39, 5, 36, 21, 46, 12, 44, 6, 37, 2, 28, 29, 30, 18, 19, 22]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
3V6	4WT8 4WWT 4WWE
22N	4M3M
G39	6HEB 4CPM 5NZE 5NWE 4MWQ 3CL2 5NZ4 4YZ3 3K3A 4QN7 4YW5 5NZN 4K1I 4B7J 2QWK 2HU4 3TI6 4K1K 6HG5 4B7R 4GZP 5L15 4HZX 6EKS 4CPY 2QWH 3CL0 4GZT 4K1J 2YA8 4MWW 4HZZ 4WA4 5NZF 4X49 2HT7 2HT8 2HU0
2H8	4KS1
818	1FKD

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).