Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

T3G : Summary

Code

T3G

One-letter code

X

Molecule name

1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.7 1-[4-[2,6-bis(fluoranyl)phenyl]sulfonylpiperazin-1-yl]ethanone

Formula

C12 H14 F2 N2 O3 S

Formal charge

0

Molecular weight

304.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F

IUPAC InChI

InChI=1S/C12H14F2N2O3S/c1-9(17)15-5-7-16(8-6-15)20(18,19)12-10(13)3-2-4-11(12)14/h2-4H,5-8H2,1H3

IUPAC InChI key

IQKBRWMUAKOXSG-UHFFFAOYSA-N
T3G

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned