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- ChemComp-JEY: N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JEY
NameName: N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
Synonyms: 2-phenylmelatonin

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Chemical information

Composition
Formula: C19H20N2O2 / Number of atoms: 43 / Formula weight: 308.374 / Formal charge: 0
Others

6me8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JEY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ME8
History
Create componentSep 6, 2018
Initial releaseApr 24, 2019
Modify synonymsJun 5, 2020
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 12.01C(c3c1cc(OC)ccc1nc3c2ccccc2)CNC(=O)C
CACTVS 3.385COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3
OpenEye OEToolkits 2.0.6CC(=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3
OpenEye OEToolkits 2.0.6CC(=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC

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InChI

InChI 1.03InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)

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InChIKey

InChI 1.03OFCLARYYBGKCHN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.6~{N}-[2-(5-methoxy-2-phenyl-1~{H}-indol-3-yl)ethyl]ethanamide

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PDB entries

Showing all 5 items

PDB-6me3:
XFEL crystal structure of human melatonin receptor MT1 in complex with 2-phenylmelatonin

PDB-6me6:
XFEL crystal structure of human melatonin receptor MT2 in complex with 2-phenylmelatonin

PDB-6me7:
XFEL crystal structure of human melatonin receptor MT2 (H208A) in complex with 2-phenylmelatonin

PDB-6me8:
XFEL crystal structure of human melatonin receptor MT2 (N86D) in complex with 2-phenylmelatonin

PDB-6ps8:
XFEL MT1R structure by ligand exchange from agomelatine to 2-phenylmelatonin.

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