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

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Process a structure file

Publication files:

Formula: C₉H₁₅N₂O₈P₁
Compound mass: 310.1972000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₃
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [3, 5, 6, 19, 8]
Fragment all atoms: [3, 25, 26, 5, 29, 12, 33, 6, 30, 4, 27, 28, 18, 19, 8, 31, 11]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
PBT	2Y1I 1QL5
QBT	4M94 5FUY 2Y1J 5FUX 5FUW
UMC	6NNR 4KNZ 5JFE 4GEV 4ISK 6CDZ 4IW5
H2U	5WDT 3CW5 5MDZ 2FMT 4V6S 5WE4 5LZB 3J0V 1ASZ 3JYV 1YFG 6OT3 4WSM 1VTQ 2Y12 2V0J 4V6V 6SGC 1EVV 4WRO 4V6O 2TRA 1JGP 1F7U 4V6R 1JGQ 4V5L 4V42 1FIR 3IZV 5L3P 3J5F 3CW6 5LZD 5LZF 6GQD 1MJ1 4V6Y 4WQ1 3J9Y 2MN0 1GIX 3J0X 6FYX 4V72 5WE6 4TNA 1TTT 1ASY 4CXG 4V5R 1SZ1 5M1J 3JCN 5IN3 5WFS 1FCW 6QNR 4V5Q 4V5G 2Y18 3J53 5LZA 3KFU 2XQD 3J0Z 4V75 1JGO 6GSM 3J5D 4V6K 3J0T 3J4Z 1EFW 2WRN 6GSJ 3J0U 4O8R 3J59 3J0W 486D 3G1H 5J5B 1EHZ 4WR6 4V6Q 4V6L 4V5S 4CXH 1TRA 5AFI 3IZU 3IZW 1QF6 2WRQ 5WF0 3TRA 1IL2 3J10 3B0V 3IZT 1OB2 5WFK 5KCS 6FYY 2Y0U 4V70 6GSK 2Y10 4V6P 1F7V 1SER 1ML5 5LZE 5LZC 2Y0W 3DEG 3B0U 1OB5 5JBH 5MDY 2OM7 4JYZ 4V5P 5IBB 6OSQ 5JB3 3J11 6TNA 4V7H 5ME1 5MDW 1TN1 1EG0 5KCR 3J12 2Y0Y 4V74 2OW8 5IQR 4V6N 2Z9Q 3J36 3J4V 1C0A 2Y16 6I7V 2Y14 5J88 5JU8 6ORL 4V73 1TN2 4V6Z 1B23 3J14 4V4I 3J0Y 6U48 3J57 3V11 5IB8 3JAQ 3BBV 4V77 4TRA 3J4Y 3J5H 5J8A 3JCS 5NP6 5JC9 3J13 5J7L 3JCJ 3J5B 5L4O 5MDV 4YBB 4V71 1GSG 6ORE 3J55 6OUO 6QNQ 3J4W 6OST 4V76 4V78 6OSK 4V79 5IT8 3J37 5J91 5ME0
DHU

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).