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- ChemComp-ZEP: N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzen... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZEP
NameName: N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C20H21FN2O2S2 / Number of atoms: 48 / Formula weight: 404.521 / Formal charge: 0
Others

7mhd

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZEP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MHD
History
Create componentApr 15, 2021
Initial releaseApr 20, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Cc2ccccc2F)n1
CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Cc3ccccc3F)n2
OpenEye OEToolkits 2.0.7CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F

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SMILES CANONICAL

CACTVS 3.385CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Cc3ccccc3F)n2
OpenEye OEToolkits 2.0.7CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Cc3ccccc3F

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InChI

InChI 1.03InChI=1S/C20H21FN2O2S2/c1-3-23(4-2)27(24,25)17-11-9-15(10-12-17)19-14-26-20(22-19)13-16-7-5-6-8-18(16)21/h5-12,14H,3-4,13H2,1-2H3

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InChIKey

InChI 1.03PZNJPNGENGJLBG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7~{N},~{N}-diethyl-4-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-7mhd:
Thioesterase Domain of Human Fatty Acid Synthase (FASN-TE) binding a competitive inhibitor SBP-7635

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