Find information on a compound by searching with a molecular structure
Use the PubChem Sketcher to create a molecular structure query
Retrieve records for the identical and similar compounds
Steps
Open the PubChem Sketcher
On the NCBI home page, choose PubChem Compound from the Database
menu, and click Go.
On the left sidebar, click PubChem Structure Search.
Click the Sketch button.
Draw a model of a compound using the Sketcher
In this exercise you will draw the compound below and submit it for a structure search to find a comparable
structure in the PubChem Compound database. To create the structure you will click on selections in the Control panel
on the left and use them to click and draw your structure in the Drawing window on the right.
Please note the New, Undo and Del
(delete) buttons on the top button row in the Control panel in case you make a mistake and would like to fix the problem without starting over.
Draw the three rings
Click on the benzene ring in the second row of substructures (7th structure in), and click in the Drawing window
to create ring A.
Attach ring B to ring A by clicking on the cyclohexane ring in the second row of substructures (4th structure in)
and clicking in the middle of the right-side bond of ring A.
Add ring C by selecting the benzene ring substructure again and clicking on the upper right-corner of ring B.
Add substituents
Add the bonds to the hydroxyl groups by clicking on the single bond substructure (1st row, 1st structure)
and then sequentially click on the appropriate atoms of the existing structure.
Substitute oxygen atoms into the structure by clicking on the O atom in the top row
of the modified periodic table and then sequentially click on each atom that should be oxygen.
Add hydrogens and clean up
To add hydrogens, select Add special from the menut to the right of the Hydrogen button, then click the Hydrogen button.
Finally, clean up the structure by clicking the Cln button in the top button row.
Click the Done button to export the SMILES into the structure search page.
Search the PubChem Compound database with your drawn structure
Make sure that Search Type is set to Identical Structures.
