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- ChemComp-ZEG: 4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morp... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZEG
NameName: 4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine

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Chemical information

Composition
Formula: C19H17FN2O3S2 / Number of atoms: 44 / Formula weight: 404.478 / Formal charge: 0
Others

7mhe

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZEG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MHE
History
Create componentApr 15, 2021
Initial releaseApr 20, 2022
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 12.01O=S(=O)(N1CCOCC1)c1ccc(cc1)c1csc(n1)c1ccc(F)cc1
CACTVS 3.385Fc1ccc(cc1)c2scc(n2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCOCC4)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2scc(n2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCOCC4)F

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InChI

InChI 1.03InChI=1S/C19H17FN2O3S2/c20-16-5-1-15(2-6-16)19-21-18(13-26-19)14-3-7-17(8-4-14)27(23,24)22-9-11-25-12-10-22/h1-8,13H,9-12H2

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InChIKey

InChI 1.03JYTYZKKXJTUPJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine
OpenEye OEToolkits 2.0.74-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine

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PDB entries

Showing all 1 items

PDB-7mhe:
Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7957

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