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

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Process a structure file

Publication files:

Formula: C₁₀H₁₆N₃O₈P₁
Compound mass: 337.2225000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [8, 7, 5, 21, 9]
Fragment all atoms: [8, 32, 15, 36, 7, 31, 14, 35, 5, 30, 4, 28, 29, 20, 21, 9, 33, 13]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
JMH	6QZP
PYO	6BRR 2C4Q 5YX2
3MU	3IZV 3IZW
UR3	6OST 1YJ9 6CFJ 6OF1 4JI0 3IZV 6B4V 2OTL 5WFS 4JI2 4X64 4LFA 3CC7 6O97 4JI8 6MTE 1VQ8 6MTC 5WNR 3CC4 4DV6 5J4B 5LZE 4DV4 4JI4 6ORE 1VQ6 5LZC 4DV1 1S72 4X65 4X62 5DFE 3CD6 5J7L 5NO4 5IT8 6CZR 6MTB 4LF4 6EK0 3J0X 4V6V 5NP6 1YIJ 6UO1 4DV5 3CCM 3IZW 4Z3Q 6CAE 4DV3 1VQM 6NDK 6Q97 4V6N 6MTD 3CCQ 6HRM 4ZER 3G6E 6Q98 6CFK 1VQ5 6OLI 4DUZ 3LWQ 5MDV 4Y4P 5WNU 5DOY 4DR3 1VQO 4DR2 1YIT 2OTJ 5WNS 5BR8 6QZP 6FKR 4Z3S 5J91 1VQ7 4DR7 3J0Z 5F8K 3J13 5FDV 6N9F 4LFB 6QNR 5J4D 6OSK 5UQ8 6OSQ 3CCU 4DR6 6BOK 5J8A 4DR1 5VP2 5W4K 5JC9 5LZB 1YI2 5MDW 4YBB 5J88 6I7V 4JI3 5L3P 4DR5 4LFC 3CCV 5CZP 1YHQ 6Q9A 3CC2 4V6L 5AFI 6CAS 6ND6 4X66 6ND5 4LF5 2QA4 6OLE 4NXN 5V8I 4DR4 5J4C 5LZF 5MDZ 4JI7 1VQN 6BOH 4LF9 3CCL 5WIT 5LZA 5ME1 4Y4O 6CFL 6OT3 4LF8 5J3C 6CAQ 5FDU 6CAO 1YJN 4JI5 5J5B 5WE6 3CMA 4V6Q 4KVB 5WNT 4V4I 1VQK 5DOX 4V9F 5J30 3G4S 5NO2 4NXM 6CAR 3J36 3CCJ 6OM0 6ORL 6OM7 5KCS 4DV2 3J0U 4HUB 6OUO 1VQ4 3I56 6QNQ 5UQ7 5WNV 5WDT 3J9Y 3CME 5LZD 4V6P 6N9E 5U4J 4DV0 3CCR 5WFK 5WIS 4V6R 4DUY 5WE4 6CAP 4LF7 2QEX 6OLF 1VQP 4V6K 3CCS 5WNP 3J0V 5WF0 5MDY 3I55 5NO3 1YJW 4LF6 5ME0 6C4I 1VQL 4Z3R 3J10 4DV7 4JI1 3CCE 5IQR 4V6S 5U4I 2OW8 4V6O 3G71 1VQ9 5WNQ 4JI6
U25

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).