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

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Process a structure file

Publication files:

Formula: C₁₇H₃₄N₄O₁₀
Compound mass: 454.4712999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 148.13680000000002
Fragment main chain atoms: [13, 10, 6, 28, 17]
Fragment all atoms: [13, 47, 27, 65, 10, 44, 24, 62, 6, 40, 2, 34, 35, 18, 28, 17, 51, 31]
C₆H₈N₂O₃
Fragment probability: 1.00
Fragment mass: 160.17060000000004
Fragment main chain atoms: [5, 14, 15, 9, 4, 1]
Fragment all atoms: [5, 39, 20, 14, 48, 30, 15, 49, 31, 9, 43, 23, 61, 4, 38, 19, 1, 32, 33]
C₆H₁₀N₁O₅
Fragment probability: 1.00
Fragment mass: 178.16270000000006
Fragment main chain atoms: [8, 12, 11, 7, 29, 16, 26, 46, 64, 25, 45, 63]
Fragment all atoms: [8, 42, 21, 12, 11, 7, 41, 3, 36, 37, 22, 60, 29, 16, 50, 30, 26, 46, 64, 25, 45, 63]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
NMY	3C7R 1EI2 4V57 4GAR 4GAU 4LFB 2A04 2QOZ 4W29 4LF6 4V9C 5IQE 2QP1 2FCY 4V52 4GAQ 2ET4 2B0Q 4QS0 2QAN 6MB9 2QOY 5AA0 5DV4 5A9Z 2QP0 2QAO 4QS2 6MB5 2QAL 4GAS 2QAM 1I9V
PAR	4LF7 2WDG 4DR2 4ZC7 6AZ1 6AZ3 2MXS 1VVL 4TUE 5BR8 3BNQ 4X64 1IBL 4KX1 1FYP 4TUB 1XMQ 5NDV 5ZEJ 4KHP 2UXD 4WT8 4P6F 4QB9 4X65 5EL6 4LF8 4WOI 4DR4 3V6V 1VVV 1N33 4EJA 2VQF 4V5Y 5IB7 6MB7 4L71 2UU9 2VQE 1VY0 1VVJ 2Z4N 4V5D 2Z4L 2UXB 4JYA 2VQY 6CAO 4KWZ 4X62 1VXI 4TUD 1N32 4V51 3V6U 6MPI 4LT8 4WRA 1J7T 4LSK 4WSD 4LNT 2UUC 3UZ3 1VY2 4V97 3C44 2O3W 5IQR 4TUA 1XMO 2UUB 4V8F 6MKN 4V8J 1VVR 2WRN 4EJ9 3BNR 5TCU 4X66 5EL7 4L47 2UUA 4GKK 3UZL 4LEL 4V5C 3UZM 1XNQ 6MPF 3UZ4 4GKJ 1IBK 1VVN 3T1Y 4P70 2UXC 2WDM 3T1H 4W2C 1VXP 6DTI 2WDK 2J00 4V5G 2Z4M 2J02 4WUS 1VX8 2XQD 2Z4K 2WRQ 1XNR 4WCR 2WDH 1VXK 1VXM 1VVT 4V5L 1VXS 1VVP 4W2A 1FJG
B6M	5WNU 5WNV 5WNT
RIO	2N0J 2KXM 1S3Z 2ET5 5IQD 2FCZ 3DVV 3C3Z 1M4G 6C5U 2BUE
LIV	2ESJ 6CEY 2FD0 3C5D

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).