Chemical Components in the PDB

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QQA : Summary

Code

QQA

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 1-[(2P)-6-({2-[(6-amino-5-nitropyridin-2-yl)amino]ethyl}amino)-2-(2,4-dichlorophenyl)pyridin-3-yl]-4-methylpiperazin-2-one
OpenEye OEToolkits 2.0.7 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

Formal charge

0

Molecular weight

531.394 Da

SMILES

TypeProgramVersionDescriptor
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-]

IUPAC InChI

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)

IUPAC InChI key

KLSRELDSEJWOAS-UHFFFAOYSA-N
QQA

wwPDB Information

Atom count

60 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-07

Last modified at

2022-06-22

Status

Released

Obsoleted

Not Assigned