Chemical Components in the PDB

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S6Z : Summary

Code

S6Z

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-~{tert}-butyl-1,3,4-oxadiazol-2-one

Formula

C15 H18 Cl2 N2 O3

Formal charge

0

Molecular weight

345.221 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

CHNUNORXWHYHNE-UHFFFAOYSA-N
S6Z

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-10

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned