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8RR : Summary

Code

8RR

One-letter code

X

Molecule name

2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid

Formula

C21 H18 F3 N O3 S Se

Formal charge

0

Molecular weight

500.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C
Canonical SMILES CACTVS 3.385 Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1OCC(=O)O)SCc2c(nc([se]2)c3ccc(cc3)C(F)(F)F)C

IUPAC InChI

InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

IUPAC InChI key

FLCJPWUNOIWRCO-UHFFFAOYSA-N
8RR

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-01

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned