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8RA : Summary

Code

8RA

One-letter code

X

Molecule name

1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

Formula

C11 H15 N3 O

Formal charge

0

Molecular weight

205.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(C(C)=O)CCN(CC1)c2ncccc2
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccccn2
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)c2ccccn2
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccccn2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)c2ccccn2

IUPAC InChI

InChI=1S/C11H15N3O/c1-10(15)13-6-8-14(9-7-13)11-4-2-3-5-12-11/h2-5H,6-9H2,1H3

IUPAC InChI key

LJEYUIVXISYCFI-UHFFFAOYSA-N
8RA

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-03

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned