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- ChemComp-ZW5: 1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine -

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Basic information

EntryDatabase: PDB chemical components / ID: ZW5
NameName: 1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

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Chemical information

Composition
Formula: C12H17FN2O / Number of atoms: 33 / Formula weight: 224.275 / Formal charge: 0
Others

7ga7

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZW5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GA7
History
Create componentJul 5, 2023
Initial releaseJul 26, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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 12.01COc1ccc(cc1F)CN1CCNCC1
CACTVS 3.385COc1ccc(CN2CCNCC2)cc1F
OpenEye OEToolkits 2.0.7COc1ccc(cc1F)CN2CCNCC2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2CCNCC2)cc1F
OpenEye OEToolkits 2.0.7COc1ccc(cc1F)CN2CCNCC2

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InChI

InChI 1.06InChI=1S/C12H17FN2O/c1-16-12-3-2-10(8-11(12)13)9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3

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InChIKey

InChI 1.06DOHKJEHZIZZYLD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
OpenEye OEToolkits 2.0.71-[(3-fluoranyl-4-methoxy-phenyl)methyl]piperazine

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PDB entries

Showing all 1 items

PDB-7ga7:
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z85933875

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