QQA

1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one

Created:	2019-12-07
Last modified:	2022-06-22

Find Related PDB Entry
1 entries where QQA 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	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	18

2D diagram of QQA

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
Systematic Name (OpenEye OEToolkits)	1-[6-[2-[(6-azanyl-5-nitro-pyridin-2-yl)amino]ethylamino]-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methyl-piperazin-2-one
Formula	C₂₃ H₂₄ Cl₂ N₈ O₃
Molecular Weight	531.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CC(=O)N(CC1)c1ccc(NCCNc2ccc([N+]([O-])=O)c(N)n2)nc1c1ccc(Cl)cc1Cl
SMILES	CACTVS	3.385	CN1CCN(C(=O)C1)c2ccc(NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(Cl)cc4Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(c(n4)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	CN1CCN(C(=O)C1)c2ccc(NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(Cl)cc4Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(c(n4)N)[N+](=O)[O-]
InChI	InChI	1.06	InChI=1S/C23H24Cl2N8O3/c1-31-10-11-32(21(34)13-31)17-4-6-19(29-22(17)15-3-2-14(24)12-16(15)25)27-8-9-28-20-7-5-18(33(35)36)23(26)30-20/h2-7,12H,8-11,13H2,1H3,(H,27,29)(H3,26,28,30)
InChIKey	InChI	1.06	KLSRELDSEJWOAS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11548266
ChEMBL	CHEMBL1242830

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.