Chemical Components in the PDB

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XJJ : Summary

Code

XJJ

One-letter code

X

Molecule name

piperazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 piperazin-2-one
OpenEye OEToolkits 2.0.7 piperazin-2-one

Formula

C4 H8 N2 O

Formal charge

0

Molecular weight

100.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCNC1
SMILES CACTVS 3.385 O=C1CNCCN1
SMILES OpenEye OEToolkits 2.0.7 C1CNC(=O)CN1
Canonical SMILES CACTVS 3.385 O=C1CNCCN1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CNC(=O)CN1

IUPAC InChI

InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)

IUPAC InChI key

IWELDVXSEVIIGI-UHFFFAOYSA-N
XJJ

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-17

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned