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

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Process a structure file

Publication files:

Formula: C₂H₇N₃
Compound mass: 73.09680000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
MGX	3A6D 2F47 5NEP 5NZ3 6C1M 2XDQ
EGD	2F32 6HBX 5O62
GAI	2ONP 1O04 2DDZ 5H6A 4N7H 5L13 4AM8 5VJB 4D50 3INJ 3N83 1O02 6A4O 5G5V 3N80 5H6D 1ZUM 6GXQ 6C1K 5SZD 2CEV 3MV1 4CEV 2ZFZ 3N82 2PNL 4LYP 6FTM 4KWF 2ONM 3SZ9 6RFW 6A4N 6RGK 6FDS 3UHM 2EF5 5NDI 4KWG 6FRD 1O01 4LJA 3N81 1RBW 5VJ9 5GWB 5CEV 3EQY 4F8O 4F8N 3LAS 1KP3 3U4F 1UMJ 6A4P 6FE3 6RB6 5L8Y 4WQD 5H6E 5G2B 6A4Q 6RFN 1JXM 4ITC 5NDH 5U3G 6FDX 1XCL 5NOM 5G57 1T8A 5H6C 4EF7 4F8L 5L8C 3M6Z 3GNU 6FDW 2DPK 1KP2 5NZ6 2F2Q 4PHL 4GLL 229L 3EQS 1PXV 4PXJ 5NWQ 2GV9 5T83 4HSE 5NEF
MF8	5G5J
NMU	2PJO 3MSN

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).