Chemical Components in the PDB

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RJ2 : Summary

Code

RJ2

One-letter code

X

Molecule name

1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine

Formula

C17 H17 N3 O

Formal charge

0

Molecular weight

279.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C1CN(CCN1)c2cc(ccn2)c3ccc4occc4c3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cco2)cc1c3ccnc(c3)N4CCNCC4
Canonical SMILES CACTVS 3.385 C1CN(CCN1)c2cc(ccn2)c3ccc4occc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cco2)cc1c3ccnc(c3)N4CCNCC4

IUPAC InChI

InChI=1S/C17H17N3O/c1-2-16-15(4-10-21-16)11-13(1)14-3-5-19-17(12-14)20-8-6-18-7-9-20/h1-5,10-12,18H,6-9H2

IUPAC InChI key

BRUNUGURQIJSRJ-UHFFFAOYSA-N
RJ2

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-30

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned