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- ChemComp-HFJ: 2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: HFJ
NameName: 2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
Synonyms: RG6

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Chemical information

Composition
Formula: C25H34N2O3 / Number of atoms: 64 / Formula weight: 410.549 / Formal charge: 0
Others

6dva
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DVA
History
Create componentJun 27, 2018
Modify synonymsJun 30, 2022
Initial releaseJul 6, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01c3(CN2C(CCO)CN(C[C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC
CACTVS 3.385CCOc1ccc(CN2CCN(CC=Cc3ccc(OC)cc3)C[CH]2CCO)cc1
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1)CN2CCN(CC2CCO)CC=Cc3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(CN2CCN(C/C=C/c3ccc(OC)cc3)C[C@@H]2CCO)cc1
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1)CN2CCN(CC2CCO)C/C=C/c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3/b5-4+/t23-/m0/s1

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InChIKey

InChI 1.03MBXADFLSFSJJOZ-OIUIXCLQSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
OpenEye OEToolkits 2.0.62-[1-[(4-ethoxyphenyl)methyl]-4-[(~{E})-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol

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PDB entries

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PDB-7snu:
Crystal structure of ShHTL7 from Striga hermonthica in complex with strigolactone antagonist RG6

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