Chemical Components in the PDB

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TFL : Summary

Code

TFL

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
OpenEye OEToolkits 1.5.0 2-(4-dimethylaminophenyl)-3-methyl-1,3-benzothiazol-3-ium-6-ol

Formula

C16 H17 N2 O S

Formal charge

1

Molecular weight

285.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3
SMILES CACTVS 3.341 CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
SMILES OpenEye OEToolkits 1.5.0 C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O
Canonical SMILES CACTVS 3.341 CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O

IUPAC InChI

InChI=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

IUPAC InChI key

NOVJJPLRUMZSDK-UHFFFAOYSA-O
TFL

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned