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- ChemComp-61W: 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 61W
NameName: 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole
Synonyms: PD144418

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Chemical information

Composition
Formula: C18H22N2O / Number of atoms: 43 / Formula weight: 282.38 / Formal charge: 0
Others

5hk1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 61W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HK1
History
Create componentJan 14, 2016
Other modificationJan 19, 2016
Modify nameMar 24, 2016
Initial releaseApr 6, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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 12.01c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3
CACTVS 3.385CCCN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3
OpenEye OEToolkits 2.0.4CCCN1CCC=C(C1)c2cc(no2)c3ccc(cc3)C

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SMILES CANONICAL

CACTVS 3.385CCCN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3
OpenEye OEToolkits 2.0.4CCCN1CCC=C(C1)c2cc(no2)c3ccc(cc3)C

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InChI

InChI 1.03InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3

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InChIKey

InChI 1.03FOQRKFCLRMMKAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine
OpenEye OEToolkits 2.0.43-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl)-1,2-oxazole

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PDB entries

Showing all 1 items

PDB-5hk1:
Human sigma-1 receptor bound to PD144418

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