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Method "MACCS" uses fingerprints computed from the structure of the compound.
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The structures of the compounds were confirmed by comparing with reference data from available literature.
The structure of the candidate compounds screened from TCM database is displayed in Figure 3.
The structures of compound 1, compound 2, compound 3, compound 4, compound 5, and compound 6 were identified by ESI-MS and NMR.
The structure of the product may be one from the structure of compound (31), (31A) or (31B).
The structures of the synthesized compounds were inspired from the second line antituberculosis pro-drugs.
The structures of the candidate compounds and control were screened from TCM database.
The basic starting structure for the enzyme and for the inhibitor were from the X-ray structure of the compound 11 complex reported here.
The structure of this compound was retrieved from Pubchem database maintained at NCBI, http://pubchem.ncbi.nlm.nih.gov/.nih.gov/
From the above results, the structure of compound 2 was established as 4′-O-isobutyroylpeguangxienin.
The structure of compound 1, purified from EA extract, was established and the compound was identified as a flavonol, isorhamnetin3- o-robinobioside (I3- O-Rob).
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