Chemical Components in the PDB

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8TY : Summary

Code

8TY

One-letter code

X

Molecule name

1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one

Systematic names

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

Formula

C7 H14 N2 O3 S

Formal charge

0

Molecular weight

206.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(C(C)=O)CCN(CC1)S(C)(=O)=O
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCN(CC1)S(=O)(=O)C

IUPAC InChI

InChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3

IUPAC InChI key

WGERBPBMMIAXAM-UHFFFAOYSA-N
8TY

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-03

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned