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

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Process a structure file

Publication files:

Formula: C₁₄H₂₀N₆O₅Se₁
Compound mass: 431.30499999999995
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₃
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [9, 10, 13, 25, 7]
Fragment all atoms: [9, 37, 21, 44, 10, 38, 22, 45, 13, 39, 20, 25, 7, 36, 3, 31, 32]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
EEM	4FHE 5APG 3E5F 4RH1 4RH0 4FHG 4FHD 4FHC 4FHF 4K9R
SAI	1XTP 1IM8 2AVN
5AD	3SOM 5EXK 5C8A 3KOZ 5C8D 3KP1 1XRS 3KOW 5C8E 5YRV 6HTO 4R34 3KOX 3KP0 4REQ 1I9C 2XIJ 3KOY 5CJU 3O0O 5HR6 5FEZ 4R3U 5VSM 5YSH 5Z79 2XIQ 3O0N 5HR7 6D5X 5CJT 2CC2 6HTK 5YSN 6OXD 5YRT 5CJW 5CJV 3CI3 6D5K 5FEX 6QK7 6HTM 4S27 5YSR 5B7Q 6FD2 6OXC 4XC6 2FB3 3IIX
FWK	6H9E
5N5	5ISI 3V8Q 6C9Q

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).