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

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Process a structure file

Publication files:

Formula: C₁₁H₁₆N₅O₇P₁
Compound mass: 361.2472
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₇N₁O₄
Fragment probability: 1.00
Fragment mass: 145.1131
Fragment main chain atoms: [7, 5, 23, 11, 8]
Fragment all atoms: [7, 33, 17, 38, 5, 32, 2, 28, 29, 22, 23, 11, 35, 16, 8, 34, 21]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
0AV
A2M	6OM7 6MTC 2KWG 4ZSN 6EK0 5TGG 3L3C 6MTB 4HQU 6AZ3 1L3M 6OLE 3G8S 3JCS 4BYD 3BBI 6AZ1 3B5S 5T5H 6QZP 168D 6OLF 3G8T 6MTE 4NI9 6MTD 4V7J 5WNU 4YZV 6OLI 2D2K 5HRT 3I2Q 3G96 4NI7 4YPB 4V8X 2OUE 4HQX 2NZ4 6OXA 4BYB 3KIQ 4RBZ 4RC0 6IS0 6OM0 3KIS 2FIJ 2D2L 1JBS 2FIL 1X9C 1ZFT 3B5A 4G6P 6K32 1M5K 3BBM 3I2S 5WNV 5WNT 3CR1
A39
A44	2M39 471D 470D 469D 468D
A2L	1XV6

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).