QR2

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

Created:	2020-07-24
Last modified:	2020-11-11

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1 entries where QR2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of QR2

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Chemical Component Summary
Name	5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
Systematic Name (OpenEye OEToolkits)	5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
Formula	C₉ H₄ Cl F₃ N₂ O₂
Molecular Weight	264.588
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	SBBOPUCCCOEMDA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146425072

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.