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

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Process a structure file

Publication files:

Formula: C₁₀H₁₂N₅O₇P₁
Compound mass: 345.2049
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: [3, 21, 9, 5, 6]
Fragment all atoms: [3, 27, 1, 24, 25, 20, 21, 9, 30, 15, 5, 28, 16, 34, 6, 29, 22]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
35G	1BHN 2K31 6MZB 3DBA 2OUU 5BV6
PCG	4KL1 3DYN 4Z07 1BE4 4MUV 2Q0A 5H3O 2GX5 4N9I 6CJT 5E16 1Q3E 5H5O 3CL1 1MC0 5KJZ 4QXK 6HQ7 1RL3 3OD0 3DYQ 4KU7 4KG1 5C8W 3DYL 4OFG 4D7S
C2E	4RT1 5KGO 3MUR 2L74 3MUM 5TZD 6PFJ 3KLO 4OAY 3PJU 4RT0 1W25 5EUH 5M1T 5XGE 4XRN 5Y4R 6GS8 5XT3 3BRE 4F48 4F5D 4P00 6RM0 2WB4 3N3T 3Q3Z 4FOJ 5XBT 6PWK 5VX6 4OAZ 5TZF 3QYY 5KHD 5Y6G 3IGN 5EIY 3PJT 4LJ3 4URS 4DN0 3I5A 4EF4 6IH1 6HQ5 5CFP 5HTL 6PFV 3IWN 5EJL 3MXH 5XLY 3GFZ 5MKG 4F5Y 5EXX 3GFX 6HBZ 4P02 4F9G 3I5C 4EUV 2V0N 4FOU 5IDM 4Y9P 3HV8 5Y6F 5EJZ 3GG1 6A04 3MUT 6S86 4Y9Q 4ZMM 2RDE 4ETZ 3TVK 5EJ1 3GFY 4MDZ 3IRW 5XQL 4H54 5TZG 4URG 4F3H 3GG0 4RNH 4YB0 4KBY 4FOK 4HJF 4EU0 4G4D 4EMT 5CFL 5MF5
CG1	1F6U
PGP	5RNT 3QRP 1DUH 3URP

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).