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

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Process a structure file

Publication files:

Formula: C₉H₁₅N₁O₅S₁
Compound mass: 249.28350000000012
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₈H₁₁N₁O₅
Fragment probability: 0.62
Fragment mass: 188.1576
Fragment main chain atoms: [8, 3, 2, 7, 10, 6, 9]
Fragment all atoms: [8, 12, 13, 30, 3, 22, 23, 2, 20, 21, 7, 11, 10, 6, 28, 4, 24, 25, 5, 26, 27, 9, 14, 15, 31]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
SMG	1SJC
AME	1SJA 3TDU 4GAO 4IWD 4YCN 4A6G 2J4Y 3Q6U 6G72 5X52 6G2J 3TDI 4GBA 4P5O 3TGU 4YCM
EPM	1ZO9
QRG	3SJX
FME	5WS6 1Q7O 2KO8 5WS5 5KHB 3NOC 2KAM 6CP5 4BEM 5BQJ 4IL6 1V54 3TGU 5GTI 6DHP 5B66 5BQA 5KGY 1V55 3ZO6 5BQ6 6JLJ 6DHG 6CP7 5LWC 1QX2 1V4G 4CBK 5Z86 4FYL 2EIJ 4V78 3ABM 6JLN 2DYR 3IR5 4JZB 6DHO 5X1B 5Z85 2XQT 5X1F 5BPS 5NNR 6JLP 4F4S 4NW0 6JLL 2M60 5XDX 6CP6 5ZCO 5B3S 6NKN 1TG6 5IY5 6NMF 5KAF 3LG7 5AFI 2W9N 5B1B 1Y5N 4UB6 5GTH 5WAU 6JLO 2X2V 5UYL 2M5Z 4UB8 4V76 2ZXW 1DCE 3NOG 6CP3 3X2Q 6DHF 4V75 6DHE 5W97 6JY4 4NVY 3AG3 5H2F 2LZS 2BFQ 1Y4Z 4V73 6NMP 5ZZN 4V9R 4V71 5XDQ 3QGA 2WIE 6JY3 5TIS 6I8W 3FIL 3J5B 6G72 3U2F 2LZR 5MDY 6JLK 6G2J 3ASO 4U3F 6ET5 2XQS 5B1A 4V6Q 3ABK 6DHH 3EGW 2EIN 3ASN 3PRC 6OM4 4NVW 4CBJ 5JJM 1Q16 5UYQ 5KAI 3U32 5V2C 7PRC 5ZCP 5LZD 2XQU 1LK6 3WG7 6BU8 1VRN 2H61 3AG4 3J4Z 4V77 2FMT 2DYS 6OFX 3AG1 2X5V 6PRC 3J0U 3J4V 5WFS 5X19 6ORE 3JCJ 1Y5I 6J8M 1Y5L 3QGK 5O64 5ZCQ 5Z84 4V70 1MHC 6QUL 3WU2 5MDW 2EIL 1DZA 6JLM 1KZU 4V6R 5UYM 3A43 5WE6 3J53 3J5F 4V6Z 6OT3 3J5H 3UD0 4V6Y 6DM9 5MDZ 5LMV 3IR6 3J0X 6OST 3ABL 5B5E 5O4C 4JZX 2EIM 1PRC 5WDT 2YEV 5WF0 3J5D 3JCN 3J5J 5LZB 2WJN 6GAW 4V9S 2WYM 3D38 4V72 3T6E 3J57 4V6N 4V7A 3AG2 1R2C 1RB9 5XJ5 4V74 3J4Y 2EIK 6ORL 3U2Y 5NJ4 4V79 3G7F 3IR7 4CAS 1IJD 2WJM 2JBL 3J4W 3J59 5ME1 6GAZ 4DZW 2BFR 5UYP 3J10 4AC5 5NNP 1BQ9 6OSK 2G5L 3J0V 3D0Y 4V6P 5LZC 6GB2 4V6O 3J55 5M7L 1SIW 4NT8 2X5U 5ME0 5XJ7 2PRC 3SK7 3A44 5M7J 2I5N 1DXR 5M7K 3J0Z 5MDV 3T6D 5PRC 5WFK 5TF1 4NVU

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).