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

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Process a structure file

Publication files:

Formula: C₁₀H₁₅N₃O₆
Compound mass: 273.24200000000013
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₁N₁O₅
Fragment probability: 1.00
Fragment mass: 177.15480000000005
Fragment main chain atoms: [8, 7, 6, 4, 19, 9, 17, 27, 34, 16, 26, 33, 15, 25, 32]
Fragment all atoms: [8, 7, 6, 4, 24, 3, 22, 23, 14, 31, 19, 9, 28, 13, 17, 27, 34, 16, 26, 33, 15, 25, 32]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
C3B	3BD8
CTN	3TKA 4NWI 2FR6 5LOK 4LD2 6CVU 5EY3 3P0Z 3T80 3QHD 3P10 5W1C 3W34 5CSO 4JWK 2V34 4LBX 5EFO 4G2X 5TBT 3IVE 4PDA 1UEJ 3W8R 4ZTW 4JS1
AR3	1P5Z 5Y9A 4LWR
LDC	2NO7
DCZ	5OCZ 5OE1 6ALU 6ALT 5ODM 2Z6Q 6RIO 6ALS 2A30 5ODF 1RMY 3QBA 2VP5 1VQ5 3UGW 2A2Z 1P61 5FBD 5FBG 1VQP 1P60 2NO1 1J90

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).