Chemical Components in the PDB

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ZPL : Summary

Code

ZPL

One-letter code

X

Molecule name

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide

Formula

C17 H22 N4 O2 S2

Formal charge

0

Molecular weight

378.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccs1)N1CCN(CC1)C(=O)NCCc1nc(C)c(C)s1
SMILES CACTVS 3.385 Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C
Canonical SMILES CACTVS 3.385 Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C

IUPAC InChI

InChI=1S/C17H22N4O2S2/c1-12-13(2)25-15(19-12)5-6-18-17(23)21-9-7-20(8-10-21)16(22)14-4-3-11-24-14/h3-4,11H,5-10H2,1-2H3,(H,18,23)

IUPAC InChI key

CIRZRFXLJYMKSE-UHFFFAOYSA-N
ZPL

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-17

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned