Chemical Components in the PDB

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QR2 : Summary

Code

QR2

One-letter code

X

Molecule name

5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one

Formula

C9 H4 Cl F3 N2 O2

Formal charge

0

Molecular weight

264.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl

IUPAC InChI

InChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16)

IUPAC InChI key

SBBOPUCCCOEMDA-UHFFFAOYSA-N
QR2

wwPDB Information

Atom count

21 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-24

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned