Chemical Components in the PDB

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T8M : Summary

Code

T8M

One-letter code

X

Molecule name

1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.7 1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

Formula

C11 H16 N2 O S

Formal charge

0

Molecular weight

224.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCN(CC1)C(C)=O)Cc2cccs2
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)Cc2sccc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)Cc2cccs2
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)Cc2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)Cc2cccs2

IUPAC InChI

InChI=1S/C11H16N2OS/c1-10(14)13-6-4-12(5-7-13)9-11-3-2-8-15-11/h2-3,8H,4-7,9H2,1H3

IUPAC InChI key

PEHVQKQLQOREKN-UHFFFAOYSA-N
T8M

wwPDB Information

Atom count

31 (15 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