data_TFL
# 
_chem_comp.id                                    TFL 
_chem_comp.name                                  2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-10-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        285.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TFL 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
TFL C2   C2   C 0 1 Y N N -23.702 110.179 39.874 -5.432 -0.263 8.426  C2   TFL 1  
TFL C3   C3   C 0 1 Y N N -23.210 110.489 41.194 -5.909 0.388  7.288  C3   TFL 2  
TFL C4   C4   C 0 1 Y N N -21.963 111.251 41.411 -5.110 0.475  6.148  C4   TFL 3  
TFL C5   C5   C 0 1 Y N N -21.067 111.800 40.293 -3.832 -0.088 6.143  C5   TFL 4  
TFL C6   C6   C 0 1 Y N N -21.581 111.494 38.879 -3.357 -0.739 7.283  C6   TFL 5  
TFL C7   C7   C 0 1 Y N N -22.902 110.685 38.674 -4.156 -0.827 8.423  C7   TFL 6  
TFL C8   C8   C 0 1 Y N N -19.732 112.582 40.608 -3.009 0.002  4.966  C8   TFL 7  
TFL N1   N1   N 1 1 Y N N -19.118 112.931 41.895 -2.154 0.955  4.664  N1   TFL 8  
TFL C9   C9   C 0 1 Y N N -17.894 113.639 41.715 -1.495 0.789  3.467  C9   TFL 9  
TFL S1   S1   S 0 1 Y N N -18.706 113.186 39.177 -3.054 -1.200 3.751  S1   TFL 10 
TFL C10  C10  C 0 1 Y N N -17.436 113.901 40.367 -1.870 -0.373 2.804  C10  TFL 11 
TFL C11  C11  C 0 1 Y N N -16.151 114.639 40.204 -1.307 -0.716 1.567  C11  TFL 12 
TFL C12  C12  C 0 1 Y N N -15.394 115.053 41.480 -0.354 0.151  1.020  C12  TFL 13 
TFL C13  C13  C 0 1 Y N N -15.878 114.771 42.813 0.024  1.318  1.684  C13  TFL 14 
TFL C14  C14  C 0 1 Y N N -17.110 114.067 42.914 -0.540 1.656  2.918  C14  TFL 15 
TFL O3   O3   O 0 1 N N N -14.077 115.796 41.567 0.213  -0.152 -0.182 O3   TFL 16 
TFL N2   N2   N 0 1 N N N -24.977 109.366 39.889 -6.240 -0.352 9.578  N2   TFL 17 
TFL C15  C15  C 0 1 N N N -25.683 108.896 38.640 -7.684 -0.393 9.461  C15  TFL 18 
TFL C16  C16  C 0 1 N N N -25.623 108.946 41.255 -5.636 -0.417 10.894 C16  TFL 19 
TFL C17  C17  C 0 1 N N N -19.652 112.614 43.262 -1.930 2.092  5.531  C17  TFL 20 
TFL H3   H3   H 0 1 N N N -23.784 110.146 42.071 -6.901 0.831  7.279  H3   TFL 21 
TFL H4   H4   H 0 1 N N N -21.653 111.439 42.453 -5.495 0.986  5.269  H4   TFL 22 
TFL H6   H6   H 0 1 N N N -21.014 111.848 38.002 -2.365 -1.185 7.296  H6   TFL 23 
TFL H7   H7   H 0 1 N N N -23.261 110.477 37.652 -3.775 -1.336 9.305  H7   TFL 24 
TFL H11  H11  H 0 1 N N N -15.755 114.881 39.203 -1.600 -1.624 1.049  H11  TFL 25 
TFL H13  H13  H 0 1 N N N -15.318 115.087 43.709 0.767  1.978  1.242  H13  TFL 26 
TFL H14  H14  H 0 1 N N N -17.502 113.827 43.917 -0.234 2.568  3.420  H14  TFL 27 
TFL HA   HA   H 0 1 N N N -13.610 116.051 42.354 1.068  -0.589 -0.047 HA   TFL 28 
TFL H151 1H15 H 0 0 N N N -26.623 108.297 38.651 -8.145 -0.206 10.434 H151 TFL 29 
TFL H152 2H15 H 0 0 N N N -24.938 108.330 38.033 -8.006 -1.374 9.101  H152 TFL 30 
TFL H153 3H15 H 0 0 N N N -25.873 109.796 38.010 -8.028 0.369  8.756  H153 TFL 31 
TFL H161 1H16 H 0 0 N N N -26.563 108.347 41.266 -6.222 0.171  11.606 H161 TFL 32 
TFL H162 2H16 H 0 0 N N N -25.783 109.865 41.867 -4.618 -0.019 10.863 H162 TFL 33 
TFL H163 3H16 H 0 0 N N N -24.855 108.408 41.858 -5.597 -1.453 11.241 H163 TFL 34 
TFL H171 1H17 H 0 0 N N N -19.186 112.879 44.239 -1.404 2.868  4.968  H171 TFL 35 
TFL H172 2H17 H 0 0 N N N -19.811 111.511 43.284 -2.882 2.488  5.895  H172 TFL 36 
TFL H173 3H17 H 0 0 N N N -20.688 113.024 43.292 -1.326 1.787  6.391  H173 TFL 37 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
TFL C2  C3   SING Y N 1  
TFL C2  C7   DOUB Y N 2  
TFL C2  N2   SING N N 3  
TFL C3  C4   DOUB Y N 4  
TFL C3  H3   SING N N 5  
TFL C4  C5   SING Y N 6  
TFL C4  H4   SING N N 7  
TFL C5  C6   DOUB Y N 8  
TFL C5  C8   SING N N 9  
TFL C6  C7   SING Y N 10 
TFL C6  H6   SING N N 11 
TFL C7  H7   SING N N 12 
TFL C8  N1   DOUB Y N 13 
TFL C8  S1   SING Y N 14 
TFL N1  C9   SING Y N 15 
TFL N1  C17  SING N N 16 
TFL C9  C10  SING Y N 17 
TFL C9  C14  DOUB Y N 18 
TFL S1  C10  SING Y N 19 
TFL C10 C11  DOUB Y N 20 
TFL C11 C12  SING Y N 21 
TFL C11 H11  SING N N 22 
TFL C12 C13  DOUB Y N 23 
TFL C12 O3   SING N N 24 
TFL C13 C14  SING Y N 25 
TFL C13 H13  SING N N 26 
TFL C14 H14  SING N N 27 
TFL O3  HA   SING N N 28 
TFL N2  C15  SING N N 29 
TFL N2  C16  SING N N 30 
TFL C15 H151 SING N N 31 
TFL C15 H152 SING N N 32 
TFL C15 H153 SING N N 33 
TFL C16 H161 SING N N 34 
TFL C16 H162 SING N N 35 
TFL C16 H163 SING N N 36 
TFL C17 H171 SING N N 37 
TFL C17 H172 SING N N 38 
TFL C17 H173 SING N N 39 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
TFL SMILES           ACDLabs              10.04 Oc3ccc1c(sc([n+]1C)c2ccc(N(C)C)cc2)c3                                                                                 
TFL InChI            InChI                1.02b InChI=1/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/fC16H17N2OS/h19H/q+1 
TFL InChIKey         InChI                1.02b NOVJJPLRUMZSDK-YKFMWYNRCN                                                                                             
TFL SMILES_CANONICAL CACTVS               3.341 CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C                                                                                   
TFL SMILES           CACTVS               3.341 CN(C)c1ccc(cc1)c2sc3cc(O)ccc3[n+]2C                                                                                   
TFL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O                                                                                   
TFL SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1c2ccc(cc2sc1c3ccc(cc3)N(C)C)O                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
TFL "SYSTEMATIC NAME" ACDLabs              10.04 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium 
TFL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-dimethylaminophenyl)-3-methyl-1,3-benzothiazol-3-ium-6-ol        
# 
