P3R

(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one

Created:	2022-09-30
Last modified:	2022-11-30

Find Related PDB Entry
1 entries where P3R is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	6

2D diagram of P3R

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
Systematic Name (OpenEye OEToolkits)	(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
Formula	C₁₄ H₁₉ N O₃
Molecular Weight	249.306
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2CCN(C)C(=O)[CH](C)c2cc1OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC1c2cc(c(cc2CCN(C1=O)C)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc2CCN(C)C(=O)[C@H](C)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@@H]1c2cc(c(cc2CCN(C1=O)C)OC)OC
InChI	InChI	1.06	InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKey	InChI	1.06	PREGEFBQCOFCDI-SECBINFHSA-N

Related Resource References

Resource Name	Reference
PubChem	165430662

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.