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- ChemComp-TFL: 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM -

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Basic information

EntryDatabase: PDB chemical components / ID: TFL
NameName: 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

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Chemical information

Composition
Formula: C16H17N2OS / Number of atoms: 37 / Formula weight: 285.384 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TFL
History
Create componentOct 19, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3
CACTVS 3.341CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
OpenEye OEToolkits 1.5.0C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O

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SMILES CANONICAL

CACTVS 3.341CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
OpenEye OEToolkits 1.5.0C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O

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InChI

InChI 1.03InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1

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InChIKey

InChI 1.03NOVJJPLRUMZSDK-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
OpenEye OEToolkits 1.5.02-(4-dimethylaminophenyl)-3-methyl-1,3-benzothiazol-3-ium-6-ol

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PDB entries

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PDB-2j3q:
Torpedo acetylcholinesterase complexed with fluorophore thioflavin T

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