RK1

(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide

Created:	2020-02-13
Last modified:	2020-04-08

Find Related PDB Entry
1 entries where RK1 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	46
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	6

2D diagram of RK1

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
Systematic Name (OpenEye OEToolkits)	(5~{R})-4,5-diethyl-~{N}-(phenylmethyl)-3,6-dihydro-2~{H}-1,4-diazepine-5-carboxamide
Formula	C₁₇ H₂₅ N₃ O
Molecular Weight	287.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
SMILES	CACTVS	3.385	CCN1CCN=CC[C]1(CC)C(=O)NCc2ccccc2
SMILES	OpenEye OEToolkits	2.0.6	CCC1(CC=NCCN1CC)C(=O)NCc2ccccc2
Canonical SMILES	CACTVS	3.385	CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC[C@@]1(CC=NCCN1CC)C(=O)NCc2ccccc2
InChI	InChI	1.03	InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKey	InChI	1.03	ZQBDTUTZFRWAGO-QGZVFWFLSA-N

Related Resource References

Resource Name	Reference
PubChem	146018240

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.