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- ChemComp-BS0: 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: BS0
NameName: 6-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one

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Chemical information

Composition
Formula: C19H16N2O2S / Number of atoms: 40 / Formula weight: 336.408 / Formal charge: 0
Others

6jka

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BS0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JKA
History
Create componentMar 5, 2019
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4

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SMILES CANONICAL

CACTVS 3.385O=C1CCc2cc(ccc2N1)c3csc(COc4ccccc4)n3
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCc2nc(cs2)c3ccc4c(c3)CCC(=O)N4

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InChI

InChI 1.03InChI=1S/C19H16N2O2S/c22-18-9-7-13-10-14(6-8-16(13)20-18)17-12-24-19(21-17)11-23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11H2,(H,20,22)

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InChIKey

InChI 1.03QXHYTMRDSBLWLI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jka:
Crystal structure of metallo-beta-lactamse, IMP-1, in complex with a thiazole-bearing inhibitor

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