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- ChemComp-ZJE: N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZJE
NameName: N-{[(2S)-oxolan-2-yl]methyl}-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C15H21N3O3S / Number of atoms: 43 / Formula weight: 323.411 / Formal charge: 0
Others

7fuu

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZJE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FUU
History
Create componentMar 14, 2023
Initial releaseMar 29, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385O=C(NC[C@H]1CCCO1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NC[C@H]3CCCO3

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06IFBUPEBQECKOCS-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(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

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PDB entries

Showing all 1 items

PDB-7fuu:
PanDDA analysis group deposition -- PHIP in complex with Z445977856

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