Chemical Components in the PDB

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T71 : Summary

Code

T71

One-letter code

X

Molecule name

1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.7 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

Formula

C14 H20 N2 O3 S

Formal charge

0

Molecular weight

296.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2(CCN(S(c1c(ccc(c1)C)C)(=O)=O)CC2)C(C)=O
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C

IUPAC InChI

InChI=1S/C14H20N2O3S/c1-11-4-5-12(2)14(10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3

IUPAC InChI key

ISTPGRLEOGSGGV-UHFFFAOYSA-N
T71

wwPDB Information

Atom count

40 (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

2020-03-20

Status

Released

Obsoleted

Not Assigned