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- ChemComp-ZOK: (2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)pipera... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZOK
NameName: (2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

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Chemical information

Composition
Formula: C13H16F3N3O3 / Number of atoms: 38 / Formula weight: 319.28 / Formal charge: 0
Others

7fvj

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZOK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FVJ
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(N1CCN(C(=O)NCC(F)(F)F)C(C)C1)c1ccco1
CACTVS 3.385C[CH]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2

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InChI

InChI 1.06InChI=1S/C13H16F3N3O3/c1-9-7-18(11(20)10-3-2-6-22-10)4-5-19(9)12(21)17-8-13(14,15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,21)/t9-/m0/s1

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InChIKey

InChI 1.06ZYLVNONXIHUQRE-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{R})-4-(furan-2-ylcarbonyl)-2-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7fvj:
PanDDA analysis group deposition -- PHIP in complex with Z4913873236

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