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- ChemComp-GKY: N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: GKY
NameName: N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
Commentantagonist*YM

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Chemical information

Composition
Formula: C23H33NO2 / Number of atoms: 59 / Formula weight: 355.514 / Formal charge: 0
Others

6dk0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GKY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DK0
History
Create componentMay 29, 2018
Initial releaseOct 17, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01c1(ccc(c(c1)OCCc2ccccc2)OC)CCN(CCC)CCC
CACTVS 3.385CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
OpenEye OEToolkits 2.0.6CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC

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SMILES CANONICAL

CACTVS 3.385CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
OpenEye OEToolkits 2.0.6CCCN(CCC)CCc1ccc(c(c1)OCCc2ccccc2)OC

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InChI

InChI 1.03InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3

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InChIKey

InChI 1.03YBLIQJGXRLZBCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine
OpenEye OEToolkits 2.0.6~{N}-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-~{N}-propyl-propan-1-amine

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PDB entries

Showing all 1 items

PDB-6dk0:
Human sigma-1 receptor bound to NE-100

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