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

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Process a structure file

Publication files:

Formula: As₁C₃H₈N₁O₄S₁
Compound mass: 229.08620000000008
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
CZ2	1SJZ 1SK0 6EU7
CZZ	1J9B
CSR	1LJU 1SK1 1JZW 1OKG
CAS	4B9K 5LLI 4NLV 4W9C 6GFY 1TQL 4CWY 4CAR 4NLX 4MW2 3PSZ 4W9H 4B09 4W9L 5NVZ 2IM3 5NVX 1FU1 2IM0 5VVG 4MW7 5NW1 4W9J 2W9J 4ZT5 4NLS 4W9D 4W9I 5NW2 4W9F 5VV6 4AWJ 4W9K 4K5K 5N6N 4W9E 4BKS 4ZT6 3G2F 2IM2 6FMJ 6GMQ 6I5N 6GMN 2ILY 2HMH 3GWS 4NLO 5NVW 6FMI 5ADJ 5FJ2 4WP2 2CJW 5NVY 4L3T 5ZM5 4ZT4 4KCQ 4MWE 4D35 1FYX 4W9G 6E66 4NGE 4CVG 4LNX 4MW6 5OI3 2ILZ 4UPS 6GMX 4CX2 1FF3 3JZB 4D3A 5DBX 4CWW 4EG3 1FYW 6FMK 3JZC 2H79 4JSK 5NVV 2H77 6I4X 3P4U 6EXU 4MW1 4UH8 4EG1 4LH4 3ET6 4NLT 4EG4 4LH5 4UPT 3IMY 5NAQ 6GFZ 4BKT 1BHL 4EG6 5VV7 4NLU 5BO4 2IM1 4CWX 4MWD 5VV9 5NW0 4EG7 4MW4 4MWB 4CTZ 3HZF 4ZT3 5VV8 4EGA 4K5I 4CTY 4K5H 1ZZS 4KCP 6B4Z 3ILZ 5OI2 4EG8 1I83 5OI5 4KCS 4NLR 4NLW 4MW0 1RA6 6BDR 4CX0 4IKB 4NLQ 5GPG 4K5J 5VVN 3TUN 5ADL 5ADK 4MVW 4UH7 4CU0 4MW5 5YV9 1RA7 4JSM 3U1Z 1JQ6 5YVA 5OI8 5FJ3 4MWC 1S6C 4NLY 5ADN 4NLP 4UPR 4LNW 1ZZT 4MVX 3U1E 4RPU 6I5J 4CX1 5BYK 4ZT2 4JQW 4CUL 4MVY 5YVC 3U1G 5FVZ 4KCR 2JBH 4CUM 5HR7 4D38 4UH9 5OIA 4D37 4CUN 5UOD 5CG7 4D36 4LUW 4D34 5FVY 4CWV 4JSL 6B4X 2HZE 4ZT7 4C3A 3U1F 4UHA 4UPQ 5ADM 3E7S 5VVA 2RA8 5YV8 4D39 1R4X 4CFT 4CWZ 3U20 4XA5 6BDP 6MFE 5YVB 4CU1
CYS_LEO2

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).