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- ChemComp-JRD: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JRD
NameName: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

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Chemical information

Composition
Formula: C17H17N3O2S / Number of atoms: 40 / Formula weight: 327.401 / Formal charge: 0
Others

6mhd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JRD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MHD
History
Create componentSep 18, 2018
Other modificationFeb 8, 2019
Initial releaseFeb 20, 2019
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 12.01O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC
CACTVS 3.385CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3
OpenEye OEToolkits 2.0.7CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3
OpenEye OEToolkits 2.0.7CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H17N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3

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InChIKey

InChI 1.03CFQVOLILATVGHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits 2.0.7~{N}-[(3-methyl-1,2-oxazol-5-yl)methyl]-~{N}-(4-phenyl-1,3-thiazol-2-yl)propanamide

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PDB entries

Showing all 1 items

PDB-6mhd:
Glutathione S-Transferase Omega 1 bound to covalent inhibitor 44

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