Chemical Components in the PDB

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T3V : Summary

Code

T3V

One-letter code

X

Molecule name

1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.7 1-[4-(2-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(c1ccccc1F)(=O)=O)CC2)C(=O)C
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2F
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2F
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2F

IUPAC InChI

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

IUPAC InChI key

IMFVSIUUYBHKNQ-UHFFFAOYSA-N
T3V

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