Chemical Components in the PDB

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US7 : Summary

Code

US7

One-letter code

X

Molecule name

1-[4-(methylsulfonyl)phenyl]piperazine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(methylsulfonyl)phenyl]piperazine
OpenEye OEToolkits 2.0.7 1-(4-methylsulfonylphenyl)piperazine

Formula

C11 H16 N2 O2 S

Formal charge

0

Molecular weight

240.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2CCN(c1ccc(S(=O)(C)=O)cc1)CC2
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)N2CCNCC2
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(cc1)N2CCNCC2
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)N2CCNCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(cc1)N2CCNCC2

IUPAC InChI

InChI=1S/C11H16N2O2S/c1-16(14,15)11-4-2-10(3-5-11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3

IUPAC InChI key

KNQFDOLIXOOIGX-UHFFFAOYSA-N
US7

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-28

Last modified at

2020-06-05

Status

Released

Obsoleted

Not Assigned