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

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Process a structure file

Publication files:

Formula: C₁₀H₁₃N₅O₃
Compound mass: 251.24140000000008
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₉N₁O₃
Fragment probability: 1.00
Fragment mass: 131.1295
Fragment main chain atoms: [6, 10, 18, 5, 1]
Fragment all atoms: [6, 26, 17, 31, 10, 27, 15, 18, 5, 25, 2, 21, 22, 16, 30, 1, 19, 20]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
3AD	5M5K 1FA0 6F3P 3B4B 3ONF 3B4C
XYA	2Z3K 1PR6 1ZTF
ADN	4XDR 6EXI 3WDM 5HM8 2KQD 3O0Q 3UAW 6UK3 5V96 6BQ4 2JC9 6SO9 2KQE 4OGR 3UBO 3OND 4N09 3O1C 1JG3 4KAL 4LCA 1YI4 2YDO 4LBG 6F3N 1PK7 4UCI 4PFJ 4K9C 3G1U 4LC4 5AQF 2X1L 1V8B 1HO5 4K8P 4KBE 1UAY 3AY0 5AXA 1DGM 2A8T 2X0P 3UQ6 3GRV 1ODI 5LVN 3OI8 2OA1 6FCD 1WU8 3KW2 6J5Z 5TDZ 2ZBU 6F3M 4DC3 4O8J 6BNI 1N3Z 2ZGW 1VHW 3F8W 5KM9 5KB6 5LW1 2EJF 4LBX 3UAY 4K87 3AXZ 2GL0 3VAQ 2B82 3CE6 5MVS 4KTV 4PEV 5A1I 3VAS 3U40 4CKI 4IMA 1MRJ 4KAD 2AC7 5KB5 5TOW 1LIK 1D4F 5M66 4XJ7 4JKS 4IP7 6FBP 2ZBV 4K8C 4DTA 4K93 5UVM 4LVC 5M5K 4O0W 4X3M 1Q97 6NRZ 1RMT 3QWU 5TDM 6D9H 3N58 5UTU 4PD9 1MUO 1XWF 2FQY 4D9H 3H9U 1Z37 4PGF 4CKJ 6FBO 6APH 2EVA 1JDV 4H2F 5XOO 4K9I 5US8 4O0U 1LII 4KAN 4DT8 2Q83 5HJI 1BX4 4JKU 2C49 6GBN 5B6I 1MRG 4K8K 4K8T 4E3A 3O1X 2PKM 2Q6K 3REQ 2EJG 4KAH 5AQY 2W03 4H2G 4ZME 3ZTV 1JG2 2B8J 6FEK 3FUU 2DOJ 3QGZ 1PG2 6HXS 2PGF 1FMO 4O0S
RAB	3GLQ 1PW7
5AD	3SOM 5EXK 5C8A 3KOZ 5C8D 3KP1 1XRS 3KOW 5C8E 5YRV 6HTO 4R34 3KOX 3KP0 4REQ 1I9C 2XIJ 3KOY 5CJU 3O0O 5HR6 5FEZ 4R3U 5VSM 5YSH 5Z79 2XIQ 3O0N 5HR7 6D5X 5CJT 2CC2 6HTK 5YSN 6OXD 5YRT 5CJW 5CJV 3CI3 6D5K 5FEX 6QK7 6HTM 4S27 5YSR 5B7Q 6FD2 6OXC 4XC6 2FB3 3IIX

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).