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Summary

Description

Structure of doxepin. Created using the crystal structure of PDB ID 3RZE. Then all other components of the PDB structure was deleted, then Avogadro2 was used to, in order:

  • Bond order was perceived (Extensions->Open Babel->Perceive bonds)
  • Hydrogens were added
  • Structure was optimized (final energy 422.97)

Full citation for PDB ID 3RZE is:

Shimamura T, Shiroishi M, Weyand S, et al. (2011). "Structure of the human histamine H1 receptor complex with doxepin.". Nature 475: 65–70. DOI:10.2210/pdb3rze/pdb. PMID 21697825. PMC: 3131495.

In Jmol the image was created in POV-Ray format (with alpha transparency). Then it was rendered using POV-Ray. It was then cropped in GIMP.
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Author Brenton (talk)

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inception

22 July 2017

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current15:58, 22 July 2017Thumbnail for version as of 15:58, 22 July 20171,337 × 1,516 (160 KB)Fuse809=={{int:filedesc}}== {{Information |Description=Structure of Doxepin. Created using the crystal structure of [http://www.rcsb.org/pdb/explore/explore.do?structureId=3RZE PDB ID 3RZE]. Then all other components of the PDB structure was deleted, then Avo...

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