Chemical Components in the PDB

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ZQ9 : Summary

Code

ZQ9

One-letter code

X

Molecule name

4-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 4-thiophen-2-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-1-carboxamide

Formula

C15 H17 N3 O2 S2

Formal charge

0

Molecular weight

335.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cccs1)N1CCN(CC1)C(=O)c1cccs1
SMILES CACTVS 3.385 O=C(NCc1sccc1)N2CCN(CC2)C(=O)c3sccc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3
Canonical SMILES CACTVS 3.385 O=C(NCc1sccc1)N2CCN(CC2)C(=O)c3sccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3

IUPAC InChI

InChI=1S/C15H17N3O2S2/c19-14(13-4-2-10-22-13)17-5-7-18(8-6-17)15(20)16-11-12-3-1-9-21-12/h1-4,9-10H,5-8,11H2,(H,16,20)

IUPAC InChI key

SEJPAIIMDWAFGL-UHFFFAOYSA-N
ZQ9

wwPDB Information

Atom count

39 (22 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