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

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Process a structure file

Publication files:

Formula: C₁₃H₂₀N₅O₉P₁
Compound mass: 421.2989999999999
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: [6, 27, 12, 8, 9]
Fragment all atoms: [6, 39, 4, 36, 37, 26, 27, 12, 42, 18, 8, 40, 19, 46, 9, 41, 25]
C₃H₇O₂
Fragment probability: 0.75
Fragment mass: 75.0862
Fragment main chain atoms: [2, 24, 1]
Fragment all atoms: [2, 32, 33, 3, 34, 35, 25, 24, 1, 29, 30, 31]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
G2L	1XV6
LCG	1S9L 2CHK 2CHJ 2M53 2WCN 1H0Q 4L0A 5DHB 5L00 5HBY 5KRG 6C8O 6C8M 5V0K 2MAY 4E58 5HBX 5V0H 6C8K 2X2Q 5DHC 6CAB 4XW1 6C8E 6C8N 6C8J 6C8L 5HBW 6C8I 4XW0 6C8D 5V0J 6U6J
OMG	5T5H 4WR6 6MTE 2O32 6EK0 6MTD 5J30 4NI9 1FCW 1PBL 5J4B 5LZC 6CFJ 1TN2 1VQ6 4WQ1 2KWG 6AZ3 1I7J 4TRA 1LUX 1VQM 4WSM 6QZP 6Q98 1GIX 6MTB 4WZD 3CME 5LZB 1YJ9 1VQ5 5HRT 6MTC 6BOH 1VQN 5J8A 6OF1 5J4C 5CZP 1TN1 1JBS 4WU1 2QEX 3CCJ 1LUU 3J14 4Y4O 6OM0 2QA4 6AZ1 5J7L 4Z3R 4Y27 5MDV 5FDU 3JCS 6CAE 1TRA 4JYZ 1MJ1 6FKR 1VQ7 4V42 5F8K 3I56 6OSQ 6N9F 3T3N 1YJW 5LZE 1OB5 4V6R 3J9Y 6B4V 1TTT 1JGO 1JGP 6UO1 3CCU 4V6Q 4HUB 5V8I 4Z3Q 310D 6ORE 5KCR 5LZA 3J0W 5JC9 2OTJ 5UQ7 3FIC 3I55 5J91 6NDK 4V6L 4TNA 5J88 3CC4 3CCE 6ND5 6N9E 6CFL 2DLC 5NP6 6O97 5LZF 1ML5 1SZ1 2Z9Q 6QNQ 5MDY 4YBB 1EHZ 4Y4P 3G71 6OST 6OLE 6Q97 5DOY 3T3O 5M1J 6ND6 1VQ4 4V68 1GSG 4V6K 6TNA 5WE6 3KIS 5MDW 6OLF 4NI7 4V7H 1YIT 5LZD 3CCV 3KIQ 5J5B 1VQ8 5IT8 3CCS 4Z3S 3CC7 6CFK 4V7J 3G6E 5J3C 6OLI 4V9F 4V6S 5UQ8 6I7V 6OSK 3CCR 3IZU 5IQR 5DOX 3CC2 5MDZ 3DEG 1VQP 6OT3 1OB2 6OM7 5U4I 5WIT 5J4D 1VQL 3J0Y 1VQ9 5WF0 3JYV 6BOK 6CZR 1VQO 5WFS 1JGQ 5L3P 6U48 1EVV 5WIS 1S72 6QNR 4ZER 6Q9A 1YI2 5FDV 6C4H 1YIJ 5W4K 6ORL 3J12 6HRM 3CCL 1NAO 3CCQ 3J37 3CD6 3IZT 3CCM 6OUO 3G4S 4V6P 1YJN 5KCS 3J0T 4V6O 3J11 1VQK 5WDT 5DFE 5VP2 5WE4 3CMA 1YHQ 4V6V 5WFK 4V6N 5AFI 6C4I 2OTL
LG
CPG

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).