PKA

N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

Created:	2013-11-19
Last modified:	2014-04-02

Find Related PDB Entry
3 entries where PKA 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	48
Aromatic Bond Count	17

2D diagram of PKA

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methyl-isoquinoline-3-carboxamide
Formula	C₂₁ H₂₁ Cl N₂ O
Molecular Weight	352.857
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1c3nc(cc2c3cccc2)C(=O)N(C(C)CC)C
SMILES	CACTVS	3.385	CC[CH](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
Canonical SMILES	CACTVS	3.385	CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
InChI	InChI	1.03	InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1
InChIKey	InChI	1.03	RAVIZVQZGXBOQO-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL416715
PubChem	24839733
ChEMBL	CHEMBL416715

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.