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- ChemComp-ZJR: 4-(furan-2-carbonyl)-N-(prop-2-yn-1-yl)piperazine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: ZJR
NameName: 4-(furan-2-carbonyl)-N-(prop-2-yn-1-yl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C13H15N3O3 / Number of atoms: 34 / Formula weight: 261.276 / Formal charge: 0
Others

7fux

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FUX
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)NCC#C)c1ccco1
CACTVS 3.385O=C(NCC#C)N1CCN(CC1)C(=O)c2occc2
OpenEye OEToolkits 2.0.7C#CCNC(=O)N1CCN(CC1)C(=O)c2ccco2

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SMILES CANONICAL

CACTVS 3.385O=C(NCC#C)N1CCN(CC1)C(=O)c2occc2
OpenEye OEToolkits 2.0.7C#CCNC(=O)N1CCN(CC1)C(=O)c2ccco2

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InChI

InChI 1.06InChI=1S/C13H15N3O3/c1-2-5-14-13(18)16-8-6-15(7-9-16)12(17)11-4-3-10-19-11/h1,3-4,10H,5-9H2,(H,14,18)

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InChIKey

InChI 1.06UBZBLIGDRVMKLZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(furan-2-carbonyl)-N-(prop-2-yn-1-yl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.74-(furan-2-ylcarbonyl)-~{N}-prop-2-ynyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7fux:
PanDDA analysis group deposition -- PHIP in complex with Z183480798

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