Chemical Components in the PDB

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O3J : Summary

Code

O3J

One-letter code

X

Molecule name

1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

Formula

C15 H22 N2 O

Formal charge

0

Molecular weight

246.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CCCc1ccccc1)CCN(C(C)=O)CC2
SMILES CACTVS 3.385 CC(=O)N1CCN(CCCc2ccccc2)CC1
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)CCCc2ccccc2
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CCCc2ccccc2)CC1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)CCCc2ccccc2

IUPAC InChI

InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3

IUPAC InChI key

XQYKCRQRBYLELO-UHFFFAOYSA-N
O3J

wwPDB Information

Atom count

40 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-06

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned