Chemical Components in the PDB

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3G9 : Summary

Code

3G9

One-letter code

X

Molecule name

1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
OpenEye OEToolkits 1.9.2 1-[4-[4-(3-chlorophenyl)carbonylpiperazin-1-yl]phenyl]ethanone

Formula

C19 H19 Cl N2 O2

Formal charge

0

Molecular weight

342.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)CC3
SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl

IUPAC InChI

InChI=1S/C19H19ClN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3

IUPAC InChI key

RCHDWCNBGCYJNK-UHFFFAOYSA-N
3G9

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-14

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned