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- ChemComp-T9F: 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: T9F
NameName: 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine

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Chemical information

Composition
Formula: C12H15NO / Number of atoms: 29 / Formula weight: 189.254 / Formal charge: 0
Others

7gq9

Type: non-polymer / PDB classification: HETAIN / Three letter code: T9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GQ9
History
Create componentAug 28, 2023
Initial releaseNov 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 12.01COc1ccc(cc1)C1=CCNCC1
CACTVS 3.385COc1ccc(cc1)C2=CCNCC2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2=CCNCC2

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2=CCNCC2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2=CCNCC2

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InChI

InChI 1.06InChI=1S/C12H15NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,13H,7-9H2,1H3

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InChIKey

InChI 1.06XWENGDIACIBQQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
OpenEye OEToolkits 2.0.74-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine

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PDB entries

Showing all 2 items

PDB-7gq9:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z281773378

PDB-7h8d:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175)

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