Chemical Components in the PDB

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ZJE : Summary

Code

ZJE

One-letter code

X

Molecule name

N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

Systematic names

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

Formula

C15 H21 N3 O3 S

Formal charge

0

Molecular weight

323.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)C(=O)NCC1CCCO1)c1cccs1
SMILES CACTVS 3.385 O=C(NC[CH]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCC3CCCO3
Canonical SMILES CACTVS 3.385 O=C(NC[C@H]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NC[C@H]3CCCO3

IUPAC InChI

InChI=1S/C15H21N3O3S/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/h2,4,10,12H,1,3,5-9,11H2,(H,16,20)/t12-/m0/s1

IUPAC InChI key

IFBUPEBQECKOCS-LBPRGKRZSA-N
ZJE

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-14

Last modified at

2023-03-24

Status

Released

Obsoleted

Not Assigned