Chemical Components in the PDB

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NUY : Summary

Code

NUY

One-letter code

X

Molecule name

[4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
OpenEye OEToolkits 2.0.6 (4-propan-2-ylpiperazin-1-yl)-thiophen-2-yl-methanone

Formula

C12 H18 N2 O S

Formal charge

0

Molecular weight

238.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(C(C)C)CCN(CC1)C(c2cccs2)=O
SMILES CACTVS 3.385 CC(C)N1CCN(CC1)C(=O)c2sccc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)C(=O)c2cccs2
Canonical SMILES CACTVS 3.385 CC(C)N1CCN(CC1)C(=O)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)N1CCN(CC1)C(=O)c2cccs2

IUPAC InChI

InChI=1S/C12H18N2OS/c1-10(2)13-5-7-14(8-6-13)12(15)11-4-3-9-16-11/h3-4,9-10H,5-8H2,1-2H3

IUPAC InChI key

ZEVVAPJSMUTCRY-UHFFFAOYSA-N
NUY

wwPDB Information

Atom count

34 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-28

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned