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

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Process a structure file

Publication files:

Formula: C₂₀H₂₉Mg₁N₁₀O₁₄P₂S₄W₁
Compound mass: 1031.8542999999995
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₅N₂O₂
Fragment probability: 1.00
Fragment mass: 139.13170000000002
Fragment main chain atoms: [42, 43, 40, 46, 58, 39]
Fragment all atoms: [42, 43, 40, 65, 49, 46, 66, 50, 58, 39, 64, 38, 62, 63, 57]
C₆H₅N₂O₂
Fragment probability: 1.00
Fragment mass: 139.13170000000002
Fragment main chain atoms: [5, 6, 3, 9, 21, 2]
Fragment all atoms: [5, 6, 3, 28, 12, 9, 29, 13, 21, 2, 27, 1, 25, 26, 20]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
PTE	1B4N 1AOR
MTE	1XDY 6FW2 4Z3Z 3AM9 3UNC 1JRO 1XDQ 4Z3Y 3UNA 3RCA 3R18 3UNI 2A9A 3ETR 1V97 1UUY 4Z3W 3BDJ 3ZYV 2W3S 1JRP 3NVV 1VDV 4UHX 3NS1 2XTS 3HBG 2A99 3EUB 1N5X 4Z40 3HBQ 3NVW 3B9J 3NRZ 1UUX 3HBP 2A9C 4Z3X 3AMZ 2E1Q 3HC2 1FIQ 1SOX 4UHW 3NVY 3SR6 2W3R 1FO4 2A9D 3R19 5EPG 3NVZ 2A9B
PTT	1B25
MSS	5WA0 2BLF 4PW9 4PW3 2CA4 5K3X 2CA3 2BPB 2C9X
MGD	2E7Z 1G8J 4V4D 5T61 2NYA 1FDO 1TI6 5CHC 4V4E 1TI2 4V4C 2VPZ 1R27 1OGY 2VPY 4AAY 1TI4 1VLD 1G8K 1VLE 2VPW 6CZ8 1VLF 1FDI 3O5A 6CZA 1KQG 2V45 2VPX 5NQD 6CZ7 5E7O 2JIP 2NAP 2V3V 1KQF 3ML1 2IV2 1H0H 6CZ9 4YDD 1AA6 2JIM 2JIQ 3EGW 1EU1 2JIO 5T5I 2JIR 5CH7 5T5M 2IVF

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).