Chemical Components in the PDB

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T1Y : Summary

Code

T1Y

One-letter code

X

Molecule name

1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.7 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

Formula

C12 H15 F N2 O3 S

Formal charge

0

Molecular weight

286.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F

IUPAC InChI

InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3

IUPAC InChI key

XHJTYTNVOUGFFA-UHFFFAOYSA-N
T1Y

wwPDB Information

Atom count

34 (19 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

2020-03-20

Status

Released

Obsoleted

Not Assigned