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

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Process a structure file

Publication files:

Formula: C₁₉H₂₇N₈O₁₆P₂S₂
Compound mass: 749.5381999999986
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [11, 10, 5, 39, 17]
Fragment all atoms: [11, 55, 29, 65, 10, 54, 28, 64, 5, 51, 3, 47, 48, 36, 39, 17, 57, 27]
C₆H₅N₂O₂
Fragment probability: 1.00
Fragment mass: 139.13170000000002
Fragment main chain atoms: [12, 13, 8, 16, 38, 6]
Fragment all atoms: [12, 13, 8, 53, 23, 16, 56, 24, 38, 6, 52, 4, 49, 50, 37]
C₂H₄O₃
Fragment probability: 0.97
Fragment mass: 262.0482
Fragment main chain atoms: [3, 36, 41, 40, 42, 37, 4]
Fragment all atoms: [3, 47, 48, 36, 41, 40, 42, 37, 4, 49, 50]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
PCD	1SIJ 4US9 1VLB 4USA 3L4P 1FFV 1RM6 4C7Y 1SB3 4C7Z 3FAH 4C80 3FC4 4US8
XAX	2W55 3AX9 2W54 3AX7
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
PTT	1B25

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).