data_TOT
# 
_chem_comp.id                                    TOT 
_chem_comp.name                                  1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H58 N6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    4 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        795.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TOT 
_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        108D 
_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 
TOT C1   C1   C 0 1 Y N N -4.558 -3.603 4.239  -12.125 -3.501 2.560  C1   TOT 1   
TOT C2   C2   C 0 1 Y N N -5.954 -3.710 4.291  -13.268 -3.773 3.291  C2   TOT 2   
TOT C3   C3   C 0 1 Y N N -6.677 -3.866 3.102  -14.156 -2.745 3.561  C3   TOT 3   
TOT C4   C4   C 0 1 Y N N -6.001 -3.890 1.871  -13.921 -1.466 3.116  C4   TOT 4   
TOT N5   N5   N 0 1 N N N -3.799 -3.817 0.667  -12.400 0.074  1.861  N5   TOT 5   
TOT C6   C6   C 0 1 N N N -4.324 -3.686 -0.713 -13.256 1.243  2.079  C6   TOT 6   
TOT C7   C7   C 0 1 N N N -2.497 -3.952 1.035  -11.230 0.200  1.150  C7   TOT 7   
TOT C8   C8   C 0 1 N N N -1.446 -4.206 0.037  -10.697 1.313  0.572  C8   TOT 8   
TOT S9   S9   S 0 1 N N N -2.221 -3.811 2.657  -10.586 -1.465 1.175  S9   TOT 9   
TOT C10  C10  C 0 1 Y N N -3.877 -3.717 3.006  -11.890 -2.221 2.115  C10  TOT 10  
TOT C11  C11  C 0 1 Y N N -4.589 -3.819 1.806  -12.766 -1.159 2.377  C11  TOT 11  
TOT C12  C12  C 0 1 Y N N 2.229  -4.637 -0.813 -7.585  2.197  -1.387 C12  TOT 12  
TOT C13  C13  C 0 1 Y N N 3.073  -4.896 -1.918 -6.793  3.312  -1.707 C13  TOT 13  
TOT C14  C14  C 0 1 Y N N 2.508  -5.152 -3.164 -7.133  4.542  -1.229 C14  TOT 14  
TOT C15  C15  C 0 1 Y N N 1.183  -4.802 -3.413 -8.255  4.714  -0.425 C15  TOT 15  
TOT C16  C16  C 0 1 Y N N 0.335  -4.478 -2.341 -9.046  3.652  -0.094 C16  TOT 16  
TOT C17  C17  C 0 1 Y N N 0.819  -4.518 -1.008 -8.728  2.379  -0.574 C17  TOT 17  
TOT C18  C18  C 0 1 Y N N -0.045 -4.451 0.135  -9.543  1.205  -0.241 C18  TOT 18  
TOT C19  C19  C 0 1 Y N N 0.550  -4.649 1.394  -9.132  -0.028 -0.769 C19  TOT 19  
TOT C20  C20  C 0 1 Y N N 1.927  -4.583 1.543  -7.999  -0.085 -1.558 C20  TOT 20  
TOT N21  N21  N 1 1 Y N N 2.752  -4.526 0.474  -7.278  0.976  -1.841 N21  TOT 21  
TOT C22  C22  C 0 1 N N N 4.150  -4.405 0.925  -6.092  0.816  -2.687 C22  TOT 22  
TOT C23  C23  C 0 1 N N N 5.084  -3.285 0.473  -4.854  0.651  -1.803 C23  TOT 23  
TOT C24  C24  C 0 1 N N N 6.302  -3.252 1.427  -3.616  0.484  -2.686 C24  TOT 24  
TOT N25  N25  N 1 1 N N N 7.143  -2.022 1.382  -2.427  0.325  -1.838 N25  TOT 25  
TOT C26  C26  C 0 1 N N N 6.295  -0.828 1.678  -1.238  0.165  -2.686 C26  TOT 26  
TOT C27  C27  C 0 1 N N N 7.056  0.424  2.149  0.000   -0.001 -1.802 C27  TOT 27  
TOT C28  C28  C 0 1 N N N 7.788  -1.901 0.056  -2.268  1.514  -0.990 C28  TOT 28  
TOT C29  C29  C 0 1 N N N 8.213  -2.189 2.400  -2.587  -0.864 -0.989 C29  TOT 29  
TOT C31  C31  C 0 1 Y N N -1.576 4.704  -5.852 12.125  3.503  2.557  C31  TOT 30  
TOT C32  C32  C 0 1 Y N N -2.712 4.739  -6.671 13.272  3.777  3.283  C32  TOT 31  
TOT C33  C33  C 0 1 Y N N -3.977 4.881  -6.087 14.162  2.751  3.548  C33  TOT 32  
TOT C34  C34  C 0 1 Y N N -4.099 4.934  -4.690 13.928  1.471  3.104  C34  TOT 33  
TOT N35  N35  N 0 1 N N N -2.933 4.912  -2.462 12.401  -0.072 1.861  N35  TOT 34  
TOT C36  C36  C 0 1 N N N -4.131 4.779  -1.593 13.257  -1.241 2.079  C36  TOT 35  
TOT C37  C37  C 0 1 N N N -1.645 5.044  -2.046 11.230  -0.198 1.150  C37  TOT 36  
TOT C38  C38  C 0 1 N N N -1.326 5.175  -0.617 10.696  -1.312 0.575  C38  TOT 37  
TOT S39  S39  S 0 1 N N N -0.517 5.045  -3.250 10.583  1.465  1.179  S39  TOT 38  
TOT C40  C40  C 0 1 Y N N -1.698 4.862  -4.453 11.891  2.223  2.113  C40  TOT 39  
TOT C41  C41  C 0 1 Y N N -2.960 4.919  -3.849 12.773  1.163  2.365  C41  TOT 40  
TOT C42  C42  C 0 1 Y N N 1.158  5.784  2.156  7.581   -2.198 -1.379 C42  TOT 41  
TOT C43  C43  C 0 1 Y N N 1.231  6.426  3.404  6.792   -3.314 -1.702 C43  TOT 42  
TOT C44  C44  C 0 1 Y N N 0.086  6.636  4.164  7.131   -4.543 -1.221 C44  TOT 43  
TOT C45  C45  C 0 1 Y N N -1.158 6.306  3.623  8.253   -4.714 -0.417 C45  TOT 44  
TOT C46  C46  C 0 1 Y N N -1.260 5.895  2.278  9.045   -3.652 -0.088 C46  TOT 45  
TOT C47  C47  C 0 1 Y N N -0.093 5.636  1.505  8.723   -2.379 -0.564 C47  TOT 46  
TOT C48  C48  C 0 1 Y N N -0.114 5.234  0.130  9.542   -1.206 -0.238 C48  TOT 47  
TOT C49  C49  C 0 1 Y N N 1.118  4.886  -0.470 9.132   0.027  -0.768 C49  TOT 48  
TOT C50  C50  C 0 1 Y N N 2.309  4.899  0.265  7.999   0.083  -1.556 C50  TOT 49  
TOT N51  N51  N 1 1 Y N N 2.319  5.307  1.567  7.277   -0.978 -1.839 N51  TOT 50  
TOT C52  C52  C 0 1 N N N 3.621  5.215  2.258  6.092   -0.819 -2.685 C52  TOT 51  
TOT C53  C53  C 0 1 N N N 4.457  3.957  1.981  4.854   -0.653 -1.802 C53  TOT 52  
TOT C54  C54  C 0 1 N N N 5.546  3.852  3.054  3.616   -0.487 -2.685 C54  TOT 53  
TOT N55  N55  N 1 1 N N N 6.636  2.874  2.767  2.427   -0.327 -1.837 N55  TOT 54  
TOT C56  C56  C 0 1 N N N 6.047  1.570  2.341  1.238   -0.168 -2.686 C56  TOT 55  
TOT C58  C58  C 0 1 N N N 7.411  2.725  4.027  2.586   0.862  -0.990 C58  TOT 56  
TOT C59  C59  C 0 1 N N N 7.540  3.417  1.719  2.267   -1.515 -0.989 C59  TOT 57  
TOT H1   H1   H 0 1 N N N -4.022 -3.434 5.159  -11.421 -4.290 2.339  H1   TOT 58  
TOT H2   H2   H 0 1 N N N -6.465 -3.677 5.243  -13.466 -4.773 3.646  H2   TOT 59  
TOT H3   H3   H 0 1 N N N -7.751 -3.969 3.128  -15.049 -2.952 4.131  H3   TOT 60  
TOT H4   H4   H 0 1 N N N -6.587 -3.974 0.968  -14.632 -0.685 3.342  H4   TOT 61  
TOT H61  1H6  H 0 1 N N N -3.660 -3.073 -1.320 -12.805 2.116  1.607  H61  TOT 62  
TOT H62  2H6  H 0 1 N N N -5.289 -3.180 -0.697 -14.238 1.061  1.643  H62  TOT 63  
TOT H63  3H6  H 0 1 N N N -4.442 -4.670 -1.160 -13.361 1.422  3.149  H63  TOT 64  
TOT H8   H8   H 0 1 N N N -1.844 -4.224 -0.955 -11.155 2.277  0.734  H8   TOT 65  
TOT H13  H13  H 0 1 N N N 4.150  -4.982 -1.899 -5.918  3.195  -2.330 H13  TOT 66  
TOT H14  H14  H 0 1 N N N 3.098  -5.645 -3.913 -6.521  5.396  -1.478 H14  TOT 67  
TOT H15  H15  H 0 1 N N N 0.849  -4.795 -4.438 -8.503  5.699  -0.058 H15  TOT 68  
TOT H16  H16  H 0 1 N N N -0.674 -4.212 -2.605 -9.916  3.795  0.530  H16  TOT 69  
TOT H19  H19  H 0 1 N N N 0.030  -4.889 2.291  -9.696  -0.925 -0.560 H19  TOT 70  
TOT H20  H20  H 0 1 N N N 2.412  -4.657 2.487  -7.694  -1.041 -1.958 H20  TOT 71  
TOT H221 1H22 H 0 0 N N N 4.267  -4.420 2.004  -6.210  -0.066 -3.316 H221 TOT 72  
TOT H222 2H22 H 0 0 N N N 4.387  -5.376 0.661  -5.974  1.698  -3.316 H222 TOT 73  
TOT H231 1H23 H 0 0 N N N 4.528  -2.353 0.522  -4.736  1.533  -1.174 H231 TOT 74  
TOT H232 2H23 H 0 0 N N N 5.422  -3.490 -0.533 -4.972  -0.231 -1.173 H232 TOT 75  
TOT H241 1H24 H 0 0 N N N 6.906  -4.135 1.223  -3.734  -0.399 -3.315 H241 TOT 76  
TOT H242 2H24 H 0 0 N N N 5.948  -3.340 2.451  -3.497  1.366  -3.316 H242 TOT 77  
TOT H261 1H26 H 0 0 N N N 5.733  -0.555 0.784  -1.357  -0.718 -3.315 H261 TOT 78  
TOT H262 2H26 H 0 0 N N N 5.581  -1.079 2.465  -1.120  1.046  -3.316 H262 TOT 79  
TOT H271 1H27 H 0 0 N N N 7.539  0.214  3.102  0.118   0.881  -1.173 H271 TOT 80  
TOT H272 2H27 H 0 0 N N N 7.802  0.696  1.404  -0.119  -0.883 -1.173 H272 TOT 81  
TOT H281 1H28 H 0 0 N N N 8.440  -2.756 -0.125 -3.150  1.633  -0.361 H281 TOT 82  
TOT H282 2H28 H 0 0 N N N 7.032  -1.873 -0.723 -1.386  1.396  -0.361 H282 TOT 83  
TOT H283 3H28 H 0 0 N N N 8.392  -0.997 -0.014 -2.149  2.396  -1.620 H283 TOT 84  
TOT H291 1H29 H 0 0 N N N 7.789  -2.187 3.406  -2.705  -1.746 -1.618 H291 TOT 85  
TOT H292 2H29 H 0 0 N N N 8.735  -3.135 2.252  -1.705  -0.982 -0.360 H292 TOT 86  
TOT H293 3H29 H 0 0 N N N 8.955  -1.394 2.326  -3.469  -0.745 -0.360 H293 TOT 87  
TOT H31  H31  H 0 1 N N N -0.614 4.550  -6.315 11.419  4.291  2.340  H31  TOT 88  
TOT H32  H32  H 0 1 N N N -2.610 4.660  -7.744 13.469  4.778  3.637  H32  TOT 89  
TOT H33  H33  H 0 1 N N N -4.858 4.950  -6.706 15.058  2.960  4.113  H33  TOT 90  
TOT H34  H34  H 0 1 N N N -5.091 4.995  -4.270 14.641  0.691  3.327  H34  TOT 91  
TOT H361 1H36 H 0 0 N N N -4.979 4.390  -2.153 12.965  -1.736 3.006  H361 TOT 92  
TOT H362 2H36 H 0 0 N N N -3.936 4.072  -0.789 13.144  -1.934 1.246  H362 TOT 93  
TOT H363 3H36 H 0 0 N N N -4.401 5.747  -1.176 14.297  -0.922 2.149  H363 TOT 94  
TOT H38  H38  H 0 1 N N N -2.218 5.239  -0.033 11.153  -2.277 0.741  H38  TOT 95  
TOT H43  H43  H 0 1 N N N 2.160  6.817  3.777  5.918   -3.198 -2.326 H43  TOT 96  
TOT H44  H44  H 0 1 N N N 0.186  7.071  5.148  6.519   -5.398 -1.469 H44  TOT 97  
TOT H45  H45  H 0 1 N N N -2.021 6.382  4.265  8.501   -5.699 -0.049 H45  TOT 98  
TOT H46  H46  H 0 1 N N N -2.263 5.784  1.905  9.914   -3.795 0.537  H46  TOT 99  
TOT H49  H49  H 0 1 N N N 1.224  4.574  -1.488 9.696   0.924  -0.561 H49  TOT 100 
TOT H50  H50  H 0 1 N N N 3.252  4.617  -0.162 7.694   1.039  -1.958 H50  TOT 101 
TOT H521 1H52 H 0 0 N N N 3.565  5.363  3.329  5.973   -1.702 -3.314 H521 TOT 102 
TOT H522 2H52 H 0 0 N N N 4.146  6.012  1.796  6.210   0.062  -3.315 H522 TOT 103 
TOT H531 1H53 H 0 0 N N N 3.824  3.075  2.028  4.972   0.230  -1.173 H531 TOT 104 
TOT H532 2H53 H 0 0 N N N 4.923  4.027  1.000  4.735   -1.534 -1.172 H532 TOT 105 
TOT H541 1H54 H 0 0 N N N 5.980  4.841  3.212  3.497   -1.369 -3.314 H541 TOT 106 
TOT H542 2H54 H 0 0 N N N 5.018  3.563  3.960  3.734   0.395  -3.315 H542 TOT 107 
TOT H561 1H56 H 0 0 N N N 5.534  1.699  1.388  1.120   -1.050 -3.314 H561 TOT 108 
TOT H562 2H56 H 0 0 N N N 5.312  1.256  3.084  1.357   0.714  -3.315 H562 TOT 109 
TOT H581 1H58 H 0 0 N N N 6.805  2.238  4.793  1.704   0.981  -0.361 H581 TOT 110 
TOT H582 2H58 H 0 0 N N N 7.710  3.704  4.404  3.468   0.744  -0.360 H582 TOT 111 
TOT H583 3H58 H 0 0 N N N 8.318  2.141  3.874  2.705   1.744  -1.619 H583 TOT 112 
TOT H591 1H59 H 0 0 N N N 7.853  4.431  1.974  2.149   -2.398 -1.617 H591 TOT 113 
TOT H592 2H59 H 0 0 N N N 7.050  3.442  0.746  3.149   -1.633 -0.359 H592 TOT 114 
TOT H593 3H59 H 0 0 N N N 8.441  2.813  1.627  1.385   -1.397 -0.359 H593 TOT 115 
# 
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 
TOT C1  C2   DOUB Y N 1   
TOT C1  C10  SING Y N 2   
TOT C1  H1   SING N N 3   
TOT C2  C3   SING Y N 4   
TOT C2  H2   SING N N 5   
TOT C3  C4   DOUB Y N 6   
TOT C3  H3   SING N N 7   
TOT C4  C11  SING Y N 8   
TOT C4  H4   SING N N 9   
TOT N5  C6   SING N N 10  
TOT N5  C7   SING N N 11  
TOT N5  C11  SING N N 12  
TOT C6  H61  SING N N 13  
TOT C6  H62  SING N N 14  
TOT C6  H63  SING N N 15  
TOT C7  C8   DOUB N Z 16  
TOT C7  S9   SING N N 17  
TOT C8  C18  SING N N 18  
TOT C8  H8   SING N N 19  
TOT S9  C10  SING N N 20  
TOT C10 C11  DOUB Y N 21  
TOT C12 C13  SING Y N 22  
TOT C12 C17  DOUB Y N 23  
TOT C12 N21  SING Y N 24  
TOT C13 C14  DOUB Y N 25  
TOT C13 H13  SING N N 26  
TOT C14 C15  SING Y N 27  
TOT C14 H14  SING N N 28  
TOT C15 C16  DOUB Y N 29  
TOT C15 H15  SING N N 30  
TOT C16 C17  SING Y N 31  
TOT C16 H16  SING N N 32  
TOT C17 C18  SING Y N 33  
TOT C18 C19  DOUB Y N 34  
TOT C19 C20  SING Y N 35  
TOT C19 H19  SING N N 36  
TOT C20 N21  DOUB Y N 37  
TOT C20 H20  SING N N 38  
TOT N21 C22  SING N N 39  
TOT C22 C23  SING N N 40  
TOT C22 H221 SING N N 41  
TOT C22 H222 SING N N 42  
TOT C23 C24  SING N N 43  
TOT C23 H231 SING N N 44  
TOT C23 H232 SING N N 45  
TOT C24 N25  SING N N 46  
TOT C24 H241 SING N N 47  
TOT C24 H242 SING N N 48  
TOT N25 C26  SING N N 49  
TOT N25 C28  SING N N 50  
TOT N25 C29  SING N N 51  
TOT C26 C27  SING N N 52  
TOT C26 H261 SING N N 53  
TOT C26 H262 SING N N 54  
TOT C27 C56  SING N N 55  
TOT C27 H271 SING N N 56  
TOT C27 H272 SING N N 57  
TOT C28 H281 SING N N 58  
TOT C28 H282 SING N N 59  
TOT C28 H283 SING N N 60  
TOT C29 H291 SING N N 61  
TOT C29 H292 SING N N 62  
TOT C29 H293 SING N N 63  
TOT C31 C32  DOUB Y N 64  
TOT C31 C40  SING Y N 65  
TOT C31 H31  SING N N 66  
TOT C32 C33  SING Y N 67  
TOT C32 H32  SING N N 68  
TOT C33 C34  DOUB Y N 69  
TOT C33 H33  SING N N 70  
TOT C34 C41  SING Y N 71  
TOT C34 H34  SING N N 72  
TOT N35 C36  SING N N 73  
TOT N35 C37  SING N N 74  
TOT N35 C41  SING N N 75  
TOT C36 H361 SING N N 76  
TOT C36 H362 SING N N 77  
TOT C36 H363 SING N N 78  
TOT C37 C38  DOUB N Z 79  
TOT C37 S39  SING N N 80  
TOT C38 C48  SING N N 81  
TOT C38 H38  SING N N 82  
TOT S39 C40  SING N N 83  
TOT C40 C41  DOUB Y N 84  
TOT C42 C43  SING Y N 85  
TOT C42 C47  DOUB Y N 86  
TOT C42 N51  SING Y N 87  
TOT C43 C44  DOUB Y N 88  
TOT C43 H43  SING N N 89  
TOT C44 C45  SING Y N 90  
TOT C44 H44  SING N N 91  
TOT C45 C46  DOUB Y N 92  
TOT C45 H45  SING N N 93  
TOT C46 C47  SING Y N 94  
TOT C46 H46  SING N N 95  
TOT C47 C48  SING Y N 96  
TOT C48 C49  DOUB Y N 97  
TOT C49 C50  SING Y N 98  
TOT C49 H49  SING N N 99  
TOT C50 N51  DOUB Y N 100 
TOT C50 H50  SING N N 101 
TOT N51 C52  SING N N 102 
TOT C52 C53  SING N N 103 
TOT C52 H521 SING N N 104 
TOT C52 H522 SING N N 105 
TOT C53 C54  SING N N 106 
TOT C53 H531 SING N N 107 
TOT C53 H532 SING N N 108 
TOT C54 N55  SING N N 109 
TOT C54 H541 SING N N 110 
TOT C54 H542 SING N N 111 
TOT N55 C56  SING N N 112 
TOT N55 C58  SING N N 113 
TOT N55 C59  SING N N 114 
TOT C56 H561 SING N N 115 
TOT C56 H562 SING N N 116 
TOT C58 H581 SING N N 117 
TOT C58 H582 SING N N 118 
TOT C58 H583 SING N N 119 
TOT C59 H591 SING N N 120 
TOT C59 H592 SING N N 121 
TOT C59 H593 SING N N 122 
# 
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 
TOT SMILES           ACDLabs              10.04 S\1c8ccccc8N(C/1=C\c3c2c(cccc2)[n+](cc3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cccc4)c(cc5)\C=C7/Sc6ccccc6N7C)C 
TOT InChI            InChI                1.02b 
;InChI=1/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
;
TOT InChIKey         InChI                1.02b RUIOCPBCVXVVMB-UHFFFAOYAB 
TOT SMILES_CANONICAL CACTVS               3.341 CN1\C(Sc2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c7ccccc47)c8ccccc38 
TOT SMILES           CACTVS               3.341 CN1C(Sc2ccccc12)=Cc3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(C=C5Sc6ccccc6N5C)c7ccccc47)c8ccccc38 
TOT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN\1c2ccccc2S/C1=C\c3cc[n+](c4c3cccc4)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5ccc(c6c5cccc6)\C=C/7\N(c8ccccc8S7)C 
TOT SMILES           "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2SC1=Cc3cc[n+](c4c3cccc4)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5ccc(c6c5cccc6)C=C7N(c8ccccc8S7)C 
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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 
TOT "SYSTEMATIC NAME" ACDLabs              10.04 "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}" 
TOT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium 
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