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TitleDesign and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 7677-7682, Year 2012
Publish dateSep 24, 2012 (structure data deposition date)
AuthorsMori, Y. / Ogawa, Y. / Mochizuki, A. / Nakamura, Y. / Sugita, C. / Miyazaki, S. / Tamaki, K. / Matsui, Y. / Takahashi, M. / Nagayama, T. ...Mori, Y. / Ogawa, Y. / Mochizuki, A. / Nakamura, Y. / Sugita, C. / Miyazaki, S. / Tamaki, K. / Matsui, Y. / Takahashi, M. / Nagayama, T. / Nagai, Y. / Inoue, S. / Nishi, T.
External linksBioorg. Med. Chem. Lett. / PubMed:23122821
MethodsX-ray diffraction
Resolution2.7 - 2.81 Å
Structure data

PDB-3vyd:
Human renin in complex with inhibitor 6
Method: X-RAY DIFFRACTION / Resolution: 2.81 Å

PDB-3vye:
Human renin in complex with inhibitor 7
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-3vyf:
Human renin in complex with inhibitor 9
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-VYD:
(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-VYE:
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide

ChemComp-VYF:
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Aspartyl protease / RAS / hypertension / inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex

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