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- ChemComp-4R6: ~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]be... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4R6
NameName: ~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

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Chemical information

Composition
Formula: C19H17ClN2O3 / Number of atoms: 42 / Formula weight: 356.803 / Formal charge: 0
Others

7wqr

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4R6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WQR
History
Create componentFeb 2, 2022
Initial releaseJan 4, 2023
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385Cc1onc(C)c1COc2ccccc2C(=O)Nc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)COc2ccccc2C(=O)Nc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1COc2ccccc2C(=O)Nc3cccc(Cl)c3
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)COc2ccccc2C(=O)Nc3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C19H17ClN2O3/c1-12-17(13(2)25-22-12)11-24-18-9-4-3-8-16(18)19(23)21-15-7-5-6-14(20)10-15/h3-10H,11H2,1-2H3,(H,21,23)

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InChIKey

InChI 1.03GBCRFZDGOAATHA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7wqr:
Crystal structure of Aldo-keto reductase 1C3 complexed with compound 28

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