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- ChemComp-8RI: (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8RI
NameName: (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide

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Chemical information

Composition
Formula: C24H26N2O2 / Number of atoms: 54 / Formula weight: 374.475 / Formal charge: 0
Others

7scg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8RI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SCG
History
Create componentSep 29, 2021
Initial releaseApr 20, 2022
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 12.01Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc32)N(C)C)cc1
CACTVS 3.385CN(C)[CH](CNC(=O)C=Cc1cccc2ccccc12)Cc3ccc(O)cc3
OpenEye OEToolkits 2.0.7CN(C)C(Cc1ccc(cc1)O)CNC(=O)C=Cc2cccc3c2cccc3

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@H](CNC(=O)\C=C\c1cccc2ccccc12)Cc3ccc(O)cc3
OpenEye OEToolkits 2.0.7CN(C)[C@@H](Cc1ccc(cc1)O)CNC(=O)/C=C/c2cccc3c2cccc3

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InChI

InChI 1.03InChI=1S/C24H26N2O2/c1-26(2)21(16-18-10-13-22(27)14-11-18)17-25-24(28)15-12-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,21,27H,16-17H2,1-2H3,(H,25,28)/b15-12+/t21-/m0/s1

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InChIKey

InChI 1.03QWQSTUJMJIXJJS-NKSQBSFPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
OpenEye OEToolkits 2.0.7(~{E})-~{N}-[(2~{S})-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-naphthalen-1-yl-prop-2-enamide

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PDB entries

Showing all 1 items

PDB-7scg:
FH210 bound Mu Opioid Receptor-Gi Protein Complex

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