Chemical Components in the PDB

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JRB : Summary

Code

JRB

One-letter code

X

Molecule name

2-PIPERAZIN-1-YL-ANILINE

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(piperazin-1-yl)aniline
OpenEye OEToolkits 1.7.6 2-piperazin-1-ylaniline

Formula

C10 H15 N3

Formal charge

0

Molecular weight

177.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(ccc1)N2CCNCC2)N
SMILES CACTVS 3.385 Nc1ccccc1N2CCNCC2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)N)N2CCNCC2
Canonical SMILES CACTVS 3.385 Nc1ccccc1N2CCNCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)N)N2CCNCC2

IUPAC InChI

InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2

IUPAC InChI key

TZWRXFPFRACRLO-UHFFFAOYSA-N
JRB

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-04

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned