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- ChemComp-ZQ9: 4-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZQ9
NameName: 4-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide

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Chemical information

Composition
Formula: C15H17N3O2S2 / Number of atoms: 39 / Formula weight: 335.444 / Formal charge: 0
Others

7fvr

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZQ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FVR
History
Create componentMar 17, 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(NCc1cccs1)N1CCN(CC1)C(=O)c1cccs1
CACTVS 3.385O=C(NCc1sccc1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1sccc1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7c1cc(sc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3

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InChI

InChI 1.06InChI=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)

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InChIKey

InChI 1.06SEJPAIIMDWAFGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(thiophene-2-carbonyl)-N-[(thiophen-2-yl)methyl]piperazine-1-carboxamide
OpenEye OEToolkits 2.0.74-thiophen-2-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7fvr:
PanDDA analysis group deposition -- PHIP in complex with Z166737374

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