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

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Process a structure file

Publication files:

Formula: C₇H₉N₁O₃
Compound mass: 155.15090000000006
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
45W	4Y1D
45F	4Y1C
HZP	2MFM 3B2C 3W6X 2MFO 5HYX 5HQI 5HZ3 5HZ0 5HRQ 5HZ1 3GXE
HYP	2M32 3HR2 1YM8 2KLW 1Q7D 1AS5 1JLP 5YAN 6M80 5EIV 5QGS 1OMC 2WUH 5VR1 3U29 2F6A 1TR6 4DMU 2M1F 2CCO 2MQS 5K86 1D7T 2LAQ 2JTU 1EI8 1CGD 2JQC 1WZB 3HQV 3B2C 1QSU 1G1P 3WN8 2V69 5Y46 1GIB 2N8R 1PQR 2DRX 2HOD 1GQ0 2V53 1IR2 3POB 2JRY 2MH5 5GR9 5OU9 1AV3 6MJD 1R9U 2DRT 4B1Q 2IHA 1IH9 3A08 2B5Q 4Z1R 4AUO 1BKV 5Y45 1AG7 1JLO 2P4L 5MZ2 3B0S 1DFZ 4PS1 3GXE 2G66 4DMT 6ENA 1R9I 2JQB 5UG5 4GYX 1TCK 5HPU 3PON 2V6A 3DMW 2V68 5CJB 2IH7 1EYO 2V63 5MUB 1VIB 2A2X 1TTL 5N9Z 1JOH 2M62 1TCJ 1K64 1DG0 2Y5T 1CAG 2EW4 3P46 2V67 3T4F 6HG7 5MAS 3A1H 2VDH 2M61 6A0C 3POD 2H9X 5QH3 2J15 2YYF 6CEG 1KCP 1DFY 1MTQ 1IEO 5MU0 2D3H 1UWA 1UZH 5OYA 2N8H 4BJ3 2ANK 1UW9 1X1K 1DZI 1O0D 3A0M 2MZL 1DLZ 5MU2 5UG3 4LOR 3A19 3EJH 2MSQ 2IH6 2VDI 6A0A 2N8E 1QFB 5QHE 5MV4 4BKL 1G1Z 1OB6 5JFI 3A0A 1UZD 5QGJ 1OB7 1V6Q 2W65 5GIJ 5QGZ 2MZK 1P1P 5QGW 2D3F 2B5P 5QGP 5QGO 3ABN 1TCH 5QGT 4J9X 6FTL 1GK8 5OU8 3ADM 6GMR 1V7H 5QH1 5QH4 5QGH 6BVB 4G14 5MV3 4OY5 1NZQ 1TCG 1WCT 5IXT 4G13 5QGK 3E2Q 5QH2 1V4F 5QGL 2VUM 5QHA 5QH8 5QGY 6I7Q 5QH6 2FEQ 5QGV 5IYX 6EXV 5QGM 4PS0 5NHC 3CQZ 5QHG 6Q36 5QHH 1OB4 4L3G 6D8C 5IXQ 2HLO 1K83 6I7R 6C1D 5QHB 2VUZ 1LQB 5QGI 5QH5 5QGX 4AJY 2FES 5QGU 5JYQ 2HCZ 2VUV 1BDK 1LM8 4LB0 5GQR 5QHF 5QHC 5QGG 5IYV 5QGQ 5QH7 5QGR 5QH9 5HPR 5QH0 5QGN
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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).