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

Home
Process a structure file

Publication files:

Formula: C₁₂H₁₄N₂O₅
Compound mass: 266.2494000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₁N₁O₃
Fragment probability: 1.00
Fragment mass: 145.15599999999998
Fragment main chain atoms: [6, 9, 8, 19, 11]
Fragment all atoms: [6, 27, 2, 21, 22, 23, 9, 29, 16, 33, 8, 28, 5, 25, 26, 15, 32, 19, 11, 30, 14]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
EDV	4OQX
EDU	4OQN
LLT	3QEO 3HP1
THM	1G0R 5FUV 1H5R 5ET2 1TLW 3BCU 4HO4 4UXI 4LZW 1RXU 5OGA 2B8T 1P72 4TXJ 4YEK 1OT3 1ZMX 4OGK 4G8J 4HO8 3N2I 4HN1 2QQE 1W2G 4QSV 1KIM 4ESH 2J9R 4HO2 2VTK 3ROE 4ZU5 5IDT 2Y1I 5BSZ 4LCA 3H5Q 4R8J 2QQ0 1P6X 2Z1A 1E2J 5FUW 6K8P 1P7C 2Y1J
D1M	4EL5

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).