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- ChemComp-Q4L: methyl 4-(4-fluorophenyl)piperazine-1-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4L
NameName: methyl 4-(4-fluorophenyl)piperazine-1-carboxylate

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Chemical information

Composition
Formula: C12H15FN2O2 / Number of atoms: 32 / Formula weight: 238.258 / Formal charge: 0
Others

5sne

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q4L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SNE
History
Create componentJun 1, 2022
Initial releaseDec 20, 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 12.01COC(=O)N1CCN(CC1)c1ccc(F)cc1
CACTVS 3.385COC(=O)N1CCN(CC1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(CC1)c2ccc(cc2)F

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1CCN(CC1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.7COC(=O)N1CCN(CC1)c2ccc(cc2)F

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InChI

InChI 1.03InChI=1S/C12H15FN2O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3

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InChIKey

InChI 1.03KWVIJGFYBHCKOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
OpenEye OEToolkits 2.0.7methyl 4-(4-fluorophenyl)piperazine-1-carboxylate

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PDB entries

Showing all 4 items

PDB-5sne:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z192955056

PDB-7hm5:
PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z192955056

PDB-7hsl:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z192955056

PDB-8plw:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 33.

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