data_TZ5
# 
_chem_comp.id                                    TZ5 
_chem_comp.name                                  3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H45 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2003-09-18 
_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                        661.860 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TZ5 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1Q83 
_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 
TZ5 N2   N2   N 0 1 N N N 38.901 20.918 11.465 -2.742  3.554  3.482  N2   TZ5 1  
TZ5 C8   C8   C 0 1 Y N N 39.105 22.269 11.277 -3.759  3.146  2.618  C8   TZ5 2  
TZ5 C7   C7   C 0 1 Y N N 40.292 22.946 11.600 -4.725  4.066  2.203  C7   TZ5 3  
TZ5 C6   C6   C 0 1 Y N N 40.408 24.285 11.379 -5.726  3.687  1.358  C6   TZ5 4  
TZ5 C5   C5   C 0 1 Y N N 39.383 25.130 10.797 -5.794  2.369  0.902  C5   TZ5 5  
TZ5 C19  C19  C 0 1 Y N N 38.096 23.070 10.751 -3.803  1.837  2.182  C19  TZ5 6  
TZ5 C18  C18  C 0 1 Y N N 38.115 24.488 10.541 -4.825  1.425  1.313  C18  TZ5 7  
TZ5 N3   N3   N 1 1 Y N N 37.164 25.142 9.708  -4.872  0.154  0.886  N3   TZ5 8  
TZ5 C11  C11  C 0 1 Y N N 37.420 26.299 9.034  -5.798  -0.301 0.074  C11  TZ5 9  
TZ5 C12  C12  C 0 1 Y N N 36.397 26.914 8.116  -5.772  -1.721 -0.345 C12  TZ5 10 
TZ5 C13  C13  C 0 1 Y N N 35.530 27.932 8.556  -5.838  -2.734 0.611  C13  TZ5 11 
TZ5 C14  C14  C 0 1 Y N N 34.599 28.507 7.682  -5.814  -4.056 0.215  C14  TZ5 12 
TZ5 C15  C15  C 0 1 Y N N 34.510 28.066 6.353  -5.723  -4.376 -1.128 C15  TZ5 13 
TZ5 C16  C16  C 0 1 Y N N 35.357 27.052 5.883  -5.656  -3.375 -2.081 C16  TZ5 14 
TZ5 C17  C17  C 0 1 Y N N 36.281 26.496 6.766  -5.687  -2.050 -1.698 C17  TZ5 15 
TZ5 C10  C10  C 0 1 Y N N 38.698 26.934 9.171  -6.857  0.581  -0.421 C10  TZ5 16 
TZ5 C9   C9   C 0 1 Y N N 38.943 28.267 8.630  -7.858  0.123  -1.281 C9   TZ5 17 
TZ5 C4   C4   C 0 1 Y N N 39.694 26.372 10.072 -6.860  1.933  -0.006 C4   TZ5 18 
TZ5 C3   C3   C 0 1 Y N N 40.803 27.253 10.377 -7.855  2.799  -0.459 C3   TZ5 19 
TZ5 C2   C2   C 0 1 Y N N 40.974 28.516 9.855  -8.823  2.336  -1.303 C2   TZ5 20 
TZ5 C1   C1   C 0 1 Y N N 40.027 29.085 8.943  -8.829  1.003  -1.720 C1   TZ5 21 
TZ5 N1   N1   N 0 1 N N N 40.159 30.349 8.396  -9.830  0.554  -2.585 N1   TZ5 22 
TZ5 C20  C20  C 0 1 N N N 35.812 24.511 9.512  -3.838  -0.775 1.350  C20  TZ5 23 
TZ5 C21  C21  C 0 1 N N N 35.622 23.501 8.359  -2.620  -0.683 0.428  C21  TZ5 24 
TZ5 C22  C22  C 0 1 N N N 34.167 23.005 8.146  -1.539  -1.652 0.912  C22  TZ5 25 
TZ5 C23  C23  C 0 1 N N N 33.444 22.785 9.474  -0.321  -1.560 -0.009 C23  TZ5 26 
TZ5 C24  C24  C 0 1 N N N 32.110 22.062 9.363  0.759   -2.529 0.475  C24  TZ5 27 
TZ5 C25  C25  C 0 1 N N N 31.356 22.337 10.650 1.977   -2.437 -0.447 C25  TZ5 28 
TZ5 C26  C26  C 0 1 Y N N 31.155 21.247 11.650 3.041   -3.392 0.030  C26  TZ5 29 
TZ5 N4   N4   N 0 1 Y N N 31.169 21.164 12.995 4.088   -3.104 0.837  N4   TZ5 30 
TZ5 N5   N5   N 0 1 Y N N 30.862 19.955 13.421 4.768   -4.183 1.016  N5   TZ5 31 
TZ5 N6   N6   N 0 1 Y N N 30.614 19.134 12.443 4.233   -5.157 0.368  N6   TZ5 32 
TZ5 C27  C27  C 0 1 Y N N 30.790 19.942 11.416 3.144   -4.708 -0.268 C27  TZ5 33 
TZ5 C28  C28  C 0 1 N N N 31.467 22.289 13.861 4.391   -1.793 1.416  C28  TZ5 34 
TZ5 C29  C29  C 0 1 N N N 30.214 23.125 14.109 5.307   -1.017 0.468  C29  TZ5 35 
TZ5 N7   N7   N 0 1 N N N 29.319 22.480 15.082 5.611   0.298  1.048  N7   TZ5 36 
TZ5 C30  C30  C 0 1 Y N N 28.083 22.001 14.685 6.403   0.967  0.127  C30  TZ5 37 
TZ5 C31  C31  C 0 1 Y N N 27.128 22.725 13.917 7.790   0.962  0.243  C31  TZ5 38 
TZ5 C32  C32  C 0 1 Y N N 27.238 24.116 13.515 8.388   0.213  1.405  C32  TZ5 39 
TZ5 C33  C33  C 0 1 Y N N 25.915 22.081 13.564 8.558   1.636  -0.689 C33  TZ5 40 
TZ5 C34  C34  C 0 1 Y N N 24.938 22.828 12.814 10.065  1.661  -0.618 C34  TZ5 41 
TZ5 C35  C35  C 0 1 Y N N 25.106 24.126 12.451 10.545  1.265  0.776  C35  TZ5 42 
TZ5 C36  C36  C 0 1 Y N N 26.298 24.791 12.813 9.872   -0.057 1.163  C36  TZ5 43 
TZ5 N8   N8   N 0 1 Y N N 25.622 20.832 13.956 7.994   2.289  -1.691 N8   TZ5 44 
TZ5 C37  C37  C 0 1 Y N N 26.513 20.120 14.676 6.673   2.336  -1.864 C37  TZ5 45 
TZ5 C38  C38  C 0 1 N N N 26.134 18.812 15.171 6.102   3.038  -2.941 C38  TZ5 46 
TZ5 C39  C39  C 0 1 Y N N 27.754 20.686 15.108 5.821   1.663  -0.955 C39  TZ5 47 
TZ5 C40  C40  C 0 1 N N N 28.456 19.884 16.093 4.432   1.716  -1.135 C40  TZ5 48 
TZ5 C41  C41  C 0 1 N N N 28.000 18.659 16.515 3.915   2.406  -2.190 C41  TZ5 49 
TZ5 C42  C42  C 0 1 N N N 27.018 17.955 15.761 4.750   3.065  -3.089 C42  TZ5 50 
TZ5 HN21 1HN2 H 0 0 N N N 39.096 20.722 12.447 -2.707  4.472  3.791  HN21 TZ5 51 
TZ5 HN22 2HN2 H 0 0 N N N 38.039 20.426 11.230 -2.069  2.918  3.773  HN22 TZ5 52 
TZ5 H7   H7   H 0 1 N N N 41.153 22.414 12.038 -4.677  5.087  2.553  H7   TZ5 53 
TZ5 H6   H6   H 0 1 N N N 41.380 24.706 11.687 -6.468  4.406  1.042  H6   TZ5 54 
TZ5 H19  H19  H 0 1 N N N 37.182 22.521 10.470 -3.052  1.133  2.509  H19  TZ5 55 
TZ5 H13  H13  H 0 1 N N N 35.581 28.284 9.600  -5.909  -2.485 1.660  H13  TZ5 56 
TZ5 H14  H14  H 0 1 N N N 33.934 29.310 8.042  -5.865  -4.841 0.954  H14  TZ5 57 
TZ5 H15  H15  H 0 1 N N N 33.769 28.520 5.673  -5.703  -5.412 -1.434 H15  TZ5 58 
TZ5 H16  H16  H 0 1 N N N 35.298 26.699 4.840  -5.584  -3.632 -3.128 H16  TZ5 59 
TZ5 H17  H17  H 0 1 N N N 36.942 25.700 6.384  -5.635  -1.270 -2.443 H17  TZ5 60 
TZ5 H9   H9   H 0 1 N N N 38.233 28.703 7.907  -7.870  -0.908 -1.603 H9   TZ5 61 
TZ5 H3   H3   H 0 1 N N N 41.594 26.931 11.075 -7.859  3.832  -0.144 H3   TZ5 62 
TZ5 H2   H2   H 0 1 N N N 41.873 29.074 10.168 -9.592  3.008  -1.653 H2   TZ5 63 
TZ5 HN11 1HN1 H 0 0 N N N 39.305 30.869 8.597  -10.516 1.166  -2.893 HN11 TZ5 64 
TZ5 HN12 2HN1 H 0 0 N N N 40.952 30.948 8.625  -9.836  -0.370 -2.880 HN12 TZ5 65 
TZ5 H201 1H20 H 0 0 N N N 35.049 25.318 9.414  -3.544  -0.514 2.366  H201 TZ5 66 
TZ5 H202 2H20 H 0 0 N N N 35.497 24.030 10.468 -4.229  -1.792 1.334  H202 TZ5 67 
TZ5 H211 1H21 H 0 0 N N N 36.307 22.632 8.494  -2.913  -0.944 -0.589 H211 TZ5 68 
TZ5 H212 2H21 H 0 0 N N N 36.026 23.923 7.409  -2.228  0.335  0.444  H212 TZ5 69 
TZ5 H221 1H22 H 0 0 N N N 34.139 22.089 7.511  -1.246  -1.391 1.929  H221 TZ5 70 
TZ5 H222 2H22 H 0 0 N N N 33.596 23.695 7.482  -1.931  -2.669 0.897  H222 TZ5 71 
TZ5 H231 1H23 H 0 0 N N N 33.314 23.755 10.008 -0.615  -1.821 -1.026 H231 TZ5 72 
TZ5 H232 2H23 H 0 0 N N N 34.111 22.256 10.194 0.070   -0.543 0.006  H232 TZ5 73 
TZ5 H241 1H24 H 0 0 N N N 32.216 20.975 9.139  1.052   -2.268 1.492  H241 TZ5 74 
TZ5 H242 2H24 H 0 0 N N N 31.535 22.338 8.449  0.367   -3.546 0.459  H242 TZ5 75 
TZ5 H251 1H25 H 0 0 N N N 30.359 22.763 10.389 1.683   -2.698 -1.464 H251 TZ5 76 
TZ5 H252 2H25 H 0 0 N N N 31.841 23.200 11.164 2.368   -1.420 -0.431 H252 TZ5 77 
TZ5 H27  H27  H 0 1 N N N 30.638 19.541 10.400 2.479   -5.283 -0.894 H27  TZ5 78 
TZ5 H281 1H28 H 0 0 N N N 32.304 22.908 13.462 3.465   -1.238 1.562  H281 TZ5 79 
TZ5 H282 2H28 H 0 0 N N N 31.941 21.962 14.816 4.890   -1.926 2.376  H282 TZ5 80 
TZ5 H291 1H29 H 0 0 N N N 29.682 23.356 13.156 6.234   -1.572 0.322  H291 TZ5 81 
TZ5 H292 2H29 H 0 0 N N N 30.472 24.165 14.419 4.808   -0.884 -0.492 H292 TZ5 82 
TZ5 HN7  HN7  H 0 1 N N N 29.178 23.122 15.862 4.738   0.801  1.099  HN7  TZ5 83 
TZ5 H32  H32  H 0 1 N N N 28.125 24.721 13.768 7.865   -0.736 1.527  H32  TZ5 84 
TZ5 H34  H34  H 0 1 N N N 23.987 22.371 12.493 10.471  0.962  -1.350 H34  TZ5 85 
TZ5 H35  H35  H 0 1 N N N 24.302 24.623 11.882 11.627  1.137  0.769  H35  TZ5 86 
TZ5 H36  H36  H 0 1 N N N 26.496 25.843 12.546 9.987   -0.778 0.354  H36  TZ5 87 
TZ5 H381 1H38 H 0 0 N N N 25.650 18.264 14.329 ?       ?      ?      H381 TZ5 88 
TZ5 H382 2H38 H 0 0 N N N 25.286 18.957 15.880 6.736   3.555  -3.647 H382 TZ5 89 
TZ5 H401 1H40 H 0 0 N N N 28.602 20.518 16.999 ?       ?      ?      H401 TZ5 90 
TZ5 H402 2H40 H 0 0 N N N 29.501 19.746 15.730 3.776   1.209  -0.443 H402 TZ5 91 
TZ5 H411 1H41 H 0 0 N N N 27.628 18.766 17.561 ?       ?      ?      H411 TZ5 92 
TZ5 H412 2H41 H 0 0 N N N 28.879 17.988 16.656 2.845   2.443  -2.330 H412 TZ5 93 
TZ5 H421 1H42 H 0 0 N N N 27.488 17.274 15.014 ?       ?      ?      H421 TZ5 94 
TZ5 H422 2H42 H 0 0 N N N 26.494 17.192 16.383 4.317   3.605  -3.918 H422 TZ5 95 
# 
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 
TZ5 N2  C8   SING N N 1   
TZ5 N2  HN21 SING N N 2   
TZ5 N2  HN22 SING N N 3   
TZ5 C8  C7   DOUB Y N 4   
TZ5 C8  C19  SING Y N 5   
TZ5 C7  C6   SING Y N 6   
TZ5 C7  H7   SING N N 7   
TZ5 C6  C5   DOUB Y N 8   
TZ5 C6  H6   SING N N 9   
TZ5 C5  C18  SING Y N 10  
TZ5 C5  C4   SING Y N 11  
TZ5 C19 C18  DOUB Y N 12  
TZ5 C19 H19  SING N N 13  
TZ5 C18 N3   SING Y N 14  
TZ5 N3  C11  DOUB Y N 15  
TZ5 N3  C20  SING N N 16  
TZ5 C11 C12  SING N N 17  
TZ5 C11 C10  SING Y N 18  
TZ5 C12 C13  DOUB Y N 19  
TZ5 C12 C17  SING Y N 20  
TZ5 C13 C14  SING Y N 21  
TZ5 C13 H13  SING N N 22  
TZ5 C14 C15  DOUB Y N 23  
TZ5 C14 H14  SING N N 24  
TZ5 C15 C16  SING Y N 25  
TZ5 C15 H15  SING N N 26  
TZ5 C16 C17  DOUB Y N 27  
TZ5 C16 H16  SING N N 28  
TZ5 C17 H17  SING N N 29  
TZ5 C10 C9   DOUB Y N 30  
TZ5 C10 C4   SING Y N 31  
TZ5 C9  C1   SING Y N 32  
TZ5 C9  H9   SING N N 33  
TZ5 C4  C3   DOUB Y N 34  
TZ5 C3  C2   SING Y N 35  
TZ5 C3  H3   SING N N 36  
TZ5 C2  C1   DOUB Y N 37  
TZ5 C2  H2   SING N N 38  
TZ5 C1  N1   SING N N 39  
TZ5 N1  HN11 SING N N 40  
TZ5 N1  HN12 SING N N 41  
TZ5 C20 C21  SING N N 42  
TZ5 C20 H201 SING N N 43  
TZ5 C20 H202 SING N N 44  
TZ5 C21 C22  SING N N 45  
TZ5 C21 H211 SING N N 46  
TZ5 C21 H212 SING N N 47  
TZ5 C22 C23  SING N N 48  
TZ5 C22 H221 SING N N 49  
TZ5 C22 H222 SING N N 50  
TZ5 C23 C24  SING N N 51  
TZ5 C23 H231 SING N N 52  
TZ5 C23 H232 SING N N 53  
TZ5 C24 C25  SING N N 54  
TZ5 C24 H241 SING N N 55  
TZ5 C24 H242 SING N N 56  
TZ5 C25 C26  SING N N 57  
TZ5 C25 H251 SING N N 58  
TZ5 C25 H252 SING N N 59  
TZ5 C26 N4   SING Y N 60  
TZ5 C26 C27  DOUB Y N 61  
TZ5 N4  N5   SING Y N 62  
TZ5 N4  C28  SING N N 63  
TZ5 N5  N6   DOUB Y N 64  
TZ5 N6  C27  SING Y N 65  
TZ5 C27 H27  SING N N 66  
TZ5 C28 C29  SING N N 67  
TZ5 C28 H281 SING N N 68  
TZ5 C28 H282 SING N N 69  
TZ5 C29 N7   SING N N 70  
TZ5 C29 H291 SING N N 71  
TZ5 C29 H292 SING N N 72  
TZ5 N7  C30  SING N N 73  
TZ5 N7  HN7  SING N N 74  
TZ5 C30 C31  DOUB Y N 75  
TZ5 C30 C39  SING Y N 76  
TZ5 C31 C32  SING Y N 77  
TZ5 C31 C33  SING Y N 78  
TZ5 C32 C36  DOUB Y N 79  
TZ5 C32 H32  SING N N 80  
TZ5 C33 C34  SING Y N 81  
TZ5 C33 N8   DOUB Y N 82  
TZ5 C34 C35  DOUB Y N 83  
TZ5 C34 H34  SING N N 84  
TZ5 C35 C36  SING Y N 85  
TZ5 C35 H35  SING N N 86  
TZ5 C36 H36  SING N N 87  
TZ5 N8  C37  SING Y N 88  
TZ5 C37 C38  SING N N 89  
TZ5 C37 C39  DOUB Y N 90  
TZ5 C38 C42  SING N N 91  
TZ5 C38 H381 SING N N 92  
TZ5 C38 H382 SING N N 93  
TZ5 C39 C40  SING N N 94  
TZ5 C40 C41  SING N N 95  
TZ5 C40 H401 SING N N 96  
TZ5 C40 H402 SING N N 97  
TZ5 C41 C42  SING N N 98  
TZ5 C41 H411 SING N N 99  
TZ5 C41 H412 SING N N 100 
TZ5 C42 H421 SING N N 101 
TZ5 C42 H422 SING N N 102 
# 
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 
TZ5 SMILES           ACDLabs              10.04 n2c1c(cccc1)c(c3c2CCCC3)NCCn4nncc4CCCCCC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7 
TZ5 InChI            InChI                1.02b 
;InChI=1/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1/fC42H45N8/h44-45H/q+1
;
TZ5 InChIKey         InChI                1.02b ISUOMOOYAOQQPZ-LLUUWTMWCO 
TZ5 SMILES_CANONICAL CACTVS               3.341 Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1 
TZ5 SMILES           CACTVS               3.341 Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1 
TZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N 
TZ5 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N 
# 
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 
TZ5 "SYSTEMATIC NAME" ACDLabs              10.04 3,8-diamino-6-phenyl-5-(6-{1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1H-1,2,3-triazol-5-yl}hexyl)phenanthridinium 
TZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-phenyl-5-[6-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine 
# 
