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- ChemComp-Y2V: 4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y2V
NameName: 4-(5-methylfuran-2-carbonyl)-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

5s97

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y2V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S97
History
Create componentFeb 1, 2021
Initial releaseFeb 17, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O)CC2
CACTVS 3.385Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
OpenEye OEToolkits 2.0.7Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H16F3N3O3/c1-9-2-3-10(22-9)11(20)18-4-6-19(7-5-18)12(21)17-8-13(14,15)16/h2-3H,4-8H2,1H3,(H,17,21)

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InChIKey

InChI 1.03RWJVYBNMCXCYMJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.74-(5-methylfuran-2-yl)carbonyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5s97:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

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