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

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Process a structure file

Publication files:

Formula: C₆H₁₀O₆
Compound mass: 178.13960000000006
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₀O₆
Fragment probability: 1.00
Fragment mass: 161.13230000000001
Fragment main chain atoms: [4, 5, 6, 12, 3]
Fragment all atoms: [4, 9, 5, 18, 10, 21, 6, 2, 15, 16, 8, 20, 11, 22, 12, 3, 17, 1, 13, 14, 7, 19]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
FX1	3L8H
GTK	1KCD
KDF	2VAR
8OQ	5MWK 5MUJ 5MUI
BDP	1ON8 3A0N 4NDZ 2JCR 2KQO 5E9B 1LOH 1N7R 2BVK 2WDX 1N7Q 5T0A 3H7D 5E97 1OFM 3UAN 4MRD 4X04 3C9E 4XFE 6E0W 6I01 4N8W 5T03 1LXK 3HYA 3VNZ 5T05 5MUL 6SYV 6EUF 5IK5 6D3U 1LXM 4X8R 3UUG 3KL3 5IK8 4FMS 5UAS 4C4M 4OVQ 4P1L 4QB2 1GQK 6SZ4 1HM3 5Z1B 1HUA 1GQL 6BJQ 4N15 4P3L 4MHF 1HMW 5E98 1CAP 3IM0 4N91

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).