Chemical Components in the PDB

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T8D : Summary

Code

T8D

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C10 H13 Cl N2 O3 S2

Formal charge

0

Molecular weight

308.805 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(s2)Cl

IUPAC InChI

InChI=1S/C10H13ClN2O3S2/c1-8(14)12-4-6-13(7-5-12)18(15,16)10-3-2-9(11)17-10/h2-3H,4-7H2,1H3

IUPAC InChI key

LFGOPTUHDODAIB-UHFFFAOYSA-N
T8D

wwPDB Information

Atom count

31 (18 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