Chemical Components in the PDB

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9RF : Summary

Code

9RF

One-letter code

X

Molecule name

{2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
OpenEye OEToolkits 2.0.6 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methylsulfanyl]phenoxy]ethanoic acid

Formula

C19 H15 F3 N2 O3 S2

Formal charge

0

Molecular weight

440.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3
SMILES CACTVS 3.385 Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)

IUPAC InChI key

NLJZRFBMZSIDNW-UHFFFAOYSA-N
9RF

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-29

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned