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

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Process a structure file

Publication files:

Formula: C₁₀H₁₈N₂O₃
Compound mass: 214.26080000000013
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₄
Fragment probability: 0.50
Fragment mass: 41.0716
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 16, 17, 18, 2, 19]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
KCR	5B78 2NDG 5HJD 5IQL 4YYN 6OIE 5B0Y 4YYK 4YYD 4YYH 5B76 6MIM 5H6Y 5IOK 5HJB 6MIN
ALY	2NDF 3EWF 1JSP 2RNX 2X2C 2KTB 6E86 6OIQ 1Q1A 2RNY 2WP2 3Q33 3P1C 2KWN 5WXG 2KWJ 2LSP 4NMQ 6O7G 5NNC 4MVJ 2I2Z 2L5E 2RS9 4QA5 5DC8 5GHB 2OX0 1E0Z 1JM4 5J9U 2OQ6 5E2F 4QC1 5NNF 2MJV 5DC6 6MNL 3U5P 2YBG 5EFK 2QQG 3TO6 3TOB 2RNW 5J9T 6UYX 5HJC 4QSP 4DNC 3O35 4XZQ 5UZS 4YYI 2DVQ 4PFJ 5GHC 5GHD 4QA6 5EZT 6UYR 3U5O 2H2D 6UYZ 6UYS 2V5W 2X2A 2R0Y 3O34 5BUB 4X34 3Q35 4YS3 6AXJ 5YE4 2X25 4TT2 3QM0 4Q6G 6IV6 3O36 6G0R 3Q66 3QZS 4LKA 2J6V 5EE5 2GIV 4QBM 5I3L 5OL0 5SZB 5DC7 3UVX 5D1D 2DVS 4NMP 6BHH 2E3K 5ZBB 2H2G 6BA2 5J9W 5B7A 5U5S 6G0S 4NMR 5SZC 2DVR 6G0P 4K0O 5NNE 2R10 5YE3 1SZD 2R0V 6G0O 3UW9 6BHE 4QUT 2H4F 4NR9 1MA3 4NMO 4N4F 5VNB 4Z66 6GYT 3TO9 5D7E 5VPV 2Y0M 5GXO 2WP1 4PGF 4CN8 4LLB 6BHG 5D1C 4PK3 4QC3 2OD9 5ZBA 6OIN 6UYT 2OU2 5BUA 6CT2 5ZS7 5LGY 4RMH 6OIP 4TMP 5NNG 4QYL 3TOA 6QHD 2OZU 6UYO 4FZ3 5J9S 4R5A 3Q68 4RMI 2C1J 5FR1 2OD7 5FE0 6UYY 3UVW 3D4B 5NJ1 6BA4 5NND 5WCI 5MR8 4KV1 5FFV 3QZV 2ZFN 5XNV 3JVK 5XTZ 1SZC 3UVY 6G0Q 5FX3 6BHI 6UYP 2X2D 4ZZJ 3QZT 3CZ7 2OD2 3TO7 6UYQ 6UYU 4N3W 3QAH 1E6I 4TT4 5J8C 5FFW 2B5G 4ZWI 5FR2 5Y4H 5AV5 2H4H 5JX2 4KV4 6KMJ 6HPZ 2H2H 3U5N 2B4D 4C78 2OT7 6BHD 4QUU 5VS7 2QQF 6OIO 3GLR 6UYV 1YC5 5J9Q 3JR3 4BUZ 4QA7 4QYD 5ZB9 4KNL 6OIR 5ZS8 1S5P 5GH9 4P37 4FVT 4RJ3
BTK	4YYJ 4V1C 6MIL 4YYG 5U2J 6MIQ 4YY6 3MUL 5B75 4YYM
PRK	3PDH 4PK2 5B77 4I7D 3MUK 6MIO
MYK	6SEN 5BWN 4Y6O 4Y6L 3ZG6 6SEO 4TWJ 3U3D 3U31

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).