Chemical Components in the PDB

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P8Z : Summary

Code

P8Z

One-letter code

X

Molecule name

2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one

Formula

C18 H25 N5 O

Formal charge

0

Molecular weight

327.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C=NN(C1=O)C)NCc2ccccc2N3CCN(CC3)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C(C=NN(C1=O)C)NCc2ccccc2N3CCN(CC3)C

IUPAC InChI

InChI=1S/C18H25N5O/c1-14-16(13-20-22(3)18(14)24)19-12-15-6-4-5-7-17(15)23-10-8-21(2)9-11-23/h4-7,13,19H,8-12H2,1-3H3

IUPAC InChI key

HONYBLSJNSYWKQ-UHFFFAOYSA-N
P8Z

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-18

Last modified at

2021-03-19

Status

Released

Obsoleted

Not Assigned