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- ChemComp-657: 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 657
NameName: 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine / Synonyms: Riluzole
Commentmedication*YM

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Chemical information

Composition
Formula: C8H5F3N2OS / Number of atoms: 20 / Formula weight: 234.198 / Formal charge: 0
Others

5hoj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 657 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HOJ
History
Create componentJan 26, 2016
Modify synonymsJan 27, 2016
Initial releaseMar 7, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385Nc1sc2cc(OC(F)(F)F)ccc2n1
OpenEye OEToolkits 2.0.4c1cc2c(cc1OC(F)(F)F)sc(n2)N

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InChI

InChI 1.03InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

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InChIKey

InChI 1.03FTALBRSUTCGOEG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(trifluoromethoxy)-1,3-benzothiazol-2-amine
OpenEye OEToolkits 2.0.46-(trifluoromethyloxy)-1,3-benzothiazol-2-amine

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PDB entries

Showing all 6 items

PDB-5v02:
A positive allosteric modulator binding pocket in SK2 ion channels is shared by Riluzole and CyPPA

PDB-7bnj:
Notum Riluzole

PDB-7wdb:
Human TRPC5 channel in complex with riluzole

PDB-8s6j:
NavMs in complex with riluzole

PDB-8thg:
Cryo-EM structure of Nav1.7 with RLZ

PDB-9f2h:
Crystal structure of SARS-CoV-2 N-protein C-terminal domain in complex with riluzole

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