Chemical Components in the PDB

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657 : Summary

Code

657

One-letter code

X

Molecule name

6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

Synonyms

Riluzole

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
OpenEye OEToolkits 2.0.4 6-(trifluoromethyloxy)-1,3-benzothiazol-2-amine

Formula

C8 H5 F3 N2 O S

Formal charge

0

Molecular weight

234.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12cc(OC(F)(F)F)ccc1nc(N)s2
SMILES CACTVS 3.385 Nc1sc2cc(OC(F)(F)F)ccc2n1
SMILES OpenEye OEToolkits 2.0.4 c1cc2c(cc1OC(F)(F)F)sc(n2)N
Canonical SMILES CACTVS 3.385 Nc1sc2cc(OC(F)(F)F)ccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc2c(cc1OC(F)(F)F)sc(n2)N

IUPAC InChI

InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

IUPAC InChI key

FTALBRSUTCGOEG-UHFFFAOYSA-N
657

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned