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- ChemComp-S6Z: oxadiazon -

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Basic information

EntryDatabase: PDB chemical components / ID: S6Z
NameName: oxadiazon
Synonyms: 3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one; 5-(tert-butyl)-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one

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Chemical information

Composition
Formula: C15H18Cl2N2O3 / Number of atoms: 40 / Formula weight: 345.221 / Formal charge: 0
Others

7axe

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AXE
History
Create componentNov 10, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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 3.385CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(c(cc1Cl)Cl)N2C(=O)OC(=N2)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(c(cc1Cl)Cl)N2C(=O)OC(=N2)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3

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InChIKey

InChI 1.03CHNUNORXWHYHNE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7axe:
Crystal structure of the hPXR-LBD in complex with oxadiazon

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