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- ChemComp-3E0: 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3E0
NameName: 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine

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Chemical information

Composition
Formula: C14H15FN2O2S / Number of atoms: 35 / Formula weight: 294.345 / Formal charge: 0
Others

4u4k
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U4K
History
Create componentJul 29, 2014
Modify descriptorSep 5, 2014
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01Fc3cccc(c1nc(sc1)N2CCOCC2)c3OC
CACTVS 3.385COc1c(F)cccc1c2csc(n2)N3CCOCC3
OpenEye OEToolkits 1.9.2COc1c(cccc1F)c2csc(n2)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.385COc1c(F)cccc1c2csc(n2)N3CCOCC3
OpenEye OEToolkits 1.9.2COc1c(cccc1F)c2csc(n2)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C14H15FN2O2S/c1-18-13-10(3-2-4-11(13)15)12-9-20-14(16-12)17-5-7-19-8-6-17/h2-4,9H,5-8H2,1H3

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InChIKey

InChI 1.03RWYMBUBQZGZFES-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine
OpenEye OEToolkits 1.9.24-[4-(3-fluoranyl-2-methoxy-phenyl)-1,3-thiazol-2-yl]morpholine

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PDB-8e1a:
Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors

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