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

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Process a structure file

Publication files:

Formula: C₁₀H₁₆N₃O₇P₁S₁
Compound mass: 353.2881000000001
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, 20, 9, 8]
Fragment all atoms: [7, 31, 14, 36, 5, 30, 4, 28, 29, 19, 20, 9, 33, 13, 8, 32, 18]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
6OO	5JS2
1SC	364D
OMC	6EK0 1FCW 5IB7 3ZP8 1PBL 5XN1 5I3U 2FMT 4V75 5WE6 1EHZ 5WDT 4V6Q 6OLE 6OM7 5EL7 4V6O 4V6P 4V76 5HP1 3ZD4 310D 5M1J 2Q2U 6GSJ 3JCS 4V6Z 2KWG 1LUX 1JBS 3J13 6AZ3 1OB2 5T5H 1LUU 5EL4 6IKA 6MTD 5HLF 5D3G 4CXH 4V5S 1I7J 5IT8 6O97 3ZD5 5E7K 6MTE 2HVS 3CW5 6QZP 5IB8 5AFI 2GOZ 6MTC 3J4Y 5WE4 6Q9A 4NI9 4V6N 5I42 6I7V 6AZ1 4YBB 6NDK 4V72 1NAO 1OB5 5E81 6OLI 6O9E 5V8I 5EL6 6ORE 4V5Q 4YZV 2Y0Y 6CZR 2HVR 6OLF 4V6L 6MTB 4WRO 3J0T 4V68 5LZA 4WT1 4CXG 4WSD 5LMV 3J0U 3J0Y 5J91 4V5P 4TNA 6IK9 5L4O 4NI7 3T3N 6C4H 5LZE 1JGO 3J5B 5J7L 3J12 5XN0 5IBB 4V74 6OSQ 2Y0W 6RAR 5HRT 4V5R 5WFK 1JGP 5JBH 5WFS 5LZD 1ML5 3DEG 4V6R 5U4I 5JC9 5J5B 1EG0 1EVV 6C4I 3J55 6Q98 4V77 2Z9Q 5MDZ 3J5F 2OEU 5F8K 4V7H 6GSL 3J5H 5EL5 3J59 3J4Z 6OM0 2Q2T 6Q97 6QNQ 6HRM 5KCS 4WQ1 3J4V 6RCE 2Y12 5LMT 3J0X 3J0V 486D 6QNR 4WRA 5L3P 5DFI 5LZF 1TTT 4WQR 4WZO 5J88 4TRA 4V71 4V6V 2Y18 3J0Z 5LMQ 4V42 5FDV 6TNA 6ORL 6OSK 5XN2 5J8A 3JYV 1MJ1 5DG0 4V6Y 5LMR 3IZU 1GIX 5IQR 3FIC 3J36 5LZB 6OUO 5HRO 3J37 3J4W 5ZLU 5LZC 3J53 4V5L 4V70 6OST 3V11 4V6K 6U48 3IZT 4V78 2XQD 4WR6 5MDW 1TN2 5WF0 3J5D 3J0W 4ZER 3CW6 1TRA 4V6S 5NP6 5JB3 3ZD3 5LMS 3J57 6OT3 3J10 2Y16 3J9Y 4V73 3T3O 1JGQ 2Y10 3J11 1SZ1 5MDV 6RAS 2OWO 2Y0U 4V79 2Y14 5LMU 5KCR 5MDY 3J14 1TN1
C43	470D 468D 471D 469D
C31	1D9D

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).