data_TZ4
# 
_chem_comp.id                                    TZ4 
_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-4-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                     TZ4 
_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        1Q84 
_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 
TZ4 N3   N3   N 0 1 N N N 41.010 28.300 9.879  -11.164 -2.709 -1.197 N3   TZ4 1  
TZ4 C19  C19  C 0 1 Y N N 40.745 27.415 8.853  -10.397 -1.554 -1.031 C19  TZ4 2  
TZ4 C18  C18  C 0 1 Y N N 41.709 27.088 7.854  -10.897 -0.324 -1.464 C18  TZ4 3  
TZ4 C17  C17  C 0 1 Y N N 41.436 26.196 6.824  -10.166 0.819  -1.313 C17  TZ4 4  
TZ4 C16  C16  C 0 1 Y N N 40.185 25.507 6.657  -8.906  0.760  -0.719 C16  TZ4 5  
TZ4 C14  C14  C 0 1 Y N N 39.197 25.828 7.658  -8.390  -0.480 -0.275 C14  TZ4 6  
TZ4 C15  C15  C 0 1 Y N N 39.522 26.770 8.712  -9.153  -1.638 -0.433 C15  TZ4 7  
TZ4 C7   C7   C 0 1 Y N N 37.886 25.302 7.530  -7.063  -0.505 0.344  C7   TZ4 8  
TZ4 C8   C8   C 0 1 Y N N 36.863 25.583 8.590  -6.500  -1.790 0.817  C8   TZ4 9  
TZ4 C9   C9   C 0 1 Y N N 36.678 24.548 9.519  -6.152  -1.951 2.159  C9   TZ4 10 
TZ4 C10  C10  C 0 1 Y N N 35.753 24.677 10.552 -5.628  -3.151 2.593  C10  TZ4 11 
TZ4 C11  C11  C 0 1 Y N N 34.989 25.847 10.699 -5.447  -4.193 1.702  C11  TZ4 12 
TZ4 C12  C12  C 0 1 Y N N 35.159 26.894 9.790  -5.790  -4.040 0.370  C12  TZ4 13 
TZ4 C13  C13  C 0 1 Y N N 36.091 26.756 8.751  -6.321  -2.847 -0.075 C13  TZ4 14 
TZ4 C4   C4   C 0 1 Y N N 39.835 24.626 5.549  -8.072  1.952  -0.527 C4   TZ4 15 
TZ4 C3   C3   C 0 1 Y N N 40.777 24.055 4.606  -8.508  3.213  -0.937 C3   TZ4 16 
TZ4 C2   C2   C 0 1 Y N N 40.456 23.074 3.675  -7.714  4.306  -0.747 C2   TZ4 17 
TZ4 C1   C1   C 0 1 Y N N 39.132 22.534 3.594  -6.461  4.175  -0.144 C1   TZ4 18 
TZ4 N1   N1   N 0 1 N N N 38.767 21.550 2.694  -5.662  5.305  0.042  N1   TZ4 19 
TZ4 C6   C6   C 0 1 Y N N 38.493 24.094 5.467  -6.806  1.803  0.085  C6   TZ4 20 
TZ4 C5   C5   C 0 1 Y N N 38.216 23.062 4.509  -6.005  2.941  0.271  C5   TZ4 21 
TZ4 N2   N2   N 1 1 Y N N 37.600 24.475 6.488  -6.368  0.600  0.486  N2   TZ4 22 
TZ4 C20  C20  C 0 1 N N N 36.196 23.967 6.397  -5.047  0.514  1.113  C20  TZ4 23 
TZ4 C21  C21  C 0 1 N N N 35.767 22.651 7.058  -3.977  0.361  0.031  C21  TZ4 24 
TZ4 C22  C22  C 0 1 N N N 34.372 22.333 6.488  -2.597  0.272  0.686  C22  TZ4 25 
TZ4 C23  C23  C 0 1 N N N 33.774 21.061 7.067  -1.527  0.119  -0.397 C23  TZ4 26 
TZ4 C24  C24  C 0 1 N N N 33.345 21.352 8.496  -0.148  0.029  0.259  C24  TZ4 27 
TZ4 C25  C25  C 0 1 N N N 31.935 21.942 8.524  0.923   -0.123 -0.824 C25  TZ4 28 
TZ4 C26  C26  C 0 1 Y N N 31.602 21.911 9.950  2.281   -0.212 -0.178 C26  TZ4 29 
TZ4 N4   N4   N 0 1 Y N N 31.313 20.786 10.582 2.824   0.670  0.669  N4   TZ4 30 
TZ4 N5   N5   N 0 1 Y N N 31.112 21.129 11.852 3.992   0.255  1.011  N5   TZ4 31 
TZ4 N6   N6   N 0 1 Y N N 31.274 22.431 12.006 4.257   -0.859 0.422  N6   TZ4 32 
TZ4 C27  C27  C 0 1 Y N N 31.601 22.933 10.822 3.196   -1.196 -0.346 C27  TZ4 33 
TZ4 C28  C28  C 0 1 N N N 31.169 23.293 13.172 5.495   -1.630 0.561  C28  TZ4 34 
TZ4 C29  C29  C 0 1 N N N 30.572 22.452 14.294 6.692   -0.737 0.224  C29  TZ4 35 
TZ4 N7   N7   N 0 1 N N N 29.173 22.800 14.378 7.933   -1.510 0.363  N7   TZ4 36 
TZ4 C30  C30  C 0 1 Y N N 28.100 22.012 14.105 8.977   -0.639 0.090  C30  TZ4 37 
TZ4 C31  C31  C 0 1 Y N N 27.103 22.715 13.346 9.545   -0.582 -1.179 C31  TZ4 38 
TZ4 C32  C32  C 0 1 Y N N 27.245 24.046 12.798 8.987   -1.503 -2.232 C32  TZ4 39 
TZ4 C33  C33  C 0 1 Y N N 25.888 22.044 13.061 10.585  0.296  -1.427 C33  TZ4 40 
TZ4 C34  C34  C 0 1 Y N N 24.870 22.757 12.357 11.235  0.406  -2.784 C34  TZ4 41 
TZ4 C35  C35  C 0 1 Y N N 25.040 24.011 11.877 10.918  -0.821 -3.634 C35  TZ4 42 
TZ4 C36  C36  C 0 1 Y N N 26.254 24.672 12.120 9.399   -1.036 -3.627 C36  TZ4 43 
TZ4 N8   N8   N 0 1 Y N N 25.684 20.752 13.411 11.052  1.083  -0.472 N8   TZ4 44 
TZ4 C37  C37  C 0 1 Y N N 26.611 20.082 14.112 10.556  1.082  0.766  C37  TZ4 45 
TZ4 C38  C38  C 0 1 N N N 26.290 18.746 14.580 11.074  1.932  1.760  C38  TZ4 46 
TZ4 C39  C39  C 0 1 Y N N 27.851 20.696 14.523 9.485   0.216  1.093  C39  TZ4 47 
TZ4 C40  C40  C 0 1 N N N 28.625 19.909 15.446 8.967   0.212  2.395  C40  TZ4 48 
TZ4 C41  C41  C 0 1 N N N 28.218 18.667 15.857 9.494   1.049  3.332  C41  TZ4 49 
TZ4 C42  C42  C 0 1 N N N 27.288 17.933 15.068 10.544  1.906  3.013  C42  TZ4 50 
TZ4 HN31 1HN3 H 0 0 N N N 41.326 29.174 9.458  -12.039 -2.655 -1.612 HN31 TZ4 51 
TZ4 HN32 2HN3 H 0 0 N N N 40.321 28.534 10.593 -10.820 -3.567 -0.901 HN32 TZ4 52 
TZ4 H18  H18  H 0 1 N N N 42.712 27.546 7.879  -11.873 -0.277 -1.925 H18  TZ4 53 
TZ4 H17  H17  H 0 1 N N N 42.253 26.026 6.103  -10.562 1.765  -1.653 H17  TZ4 54 
TZ4 H15  H15  H 0 1 N N N 38.769 27.019 9.478  -8.774  -2.591 -0.096 H15  TZ4 55 
TZ4 H9   H9   H 0 1 N N N 37.268 23.620 9.436  -6.293  -1.138 2.855  H9   TZ4 56 
TZ4 H10  H10  H 0 1 N N N 35.624 23.843 11.262 -5.358  -3.277 3.631  H10  TZ4 57 
TZ4 H11  H11  H 0 1 N N N 34.261 25.943 11.522 -5.036  -5.131 2.047  H11  TZ4 58 
TZ4 H12  H12  H 0 1 N N N 34.565 27.818 9.891  -5.646  -4.857 -0.321 H12  TZ4 59 
TZ4 H13  H13  H 0 1 N N N 36.220 27.591 8.042  -6.589  -2.729 -1.115 H13  TZ4 60 
TZ4 H3   H3   H 0 1 N N N 41.826 24.396 4.596  -9.476  3.324  -1.405 H3   TZ4 61 
TZ4 H2   H2   H 0 1 N N N 41.254 22.723 2.999  -8.056  5.279  -1.065 H2   TZ4 62 
TZ4 HN11 1HN1 H 0 0 N N N 39.407 20.766 2.825  -5.978  6.175  -0.247 HN11 TZ4 63 
TZ4 HN12 2HN1 H 0 0 N N N 37.824 21.165 2.636  -4.791  5.220  0.460  HN12 TZ4 64 
TZ4 H5   H5   H 0 1 N N N 37.201 22.633 4.472  -5.035  2.850  0.736  H5   TZ4 65 
TZ4 H201 1H20 H 0 0 N N N 35.923 23.911 5.317  -4.857  1.422  1.686  H201 TZ4 66 
TZ4 H202 2H20 H 0 0 N N N 35.518 24.771 6.767  -5.016  -0.349 1.779  H202 TZ4 67 
TZ4 H211 1H21 H 0 0 N N N 35.798 22.680 8.172  -4.167  -0.547 -0.542 H211 TZ4 68 
TZ4 H212 2H21 H 0 0 N N N 36.503 21.824 6.926  -4.008  1.224  -0.635 H212 TZ4 69 
TZ4 H221 1H22 H 0 0 N N N 34.396 22.292 5.374  -2.408  1.179  1.259  H221 TZ4 70 
TZ4 H222 2H22 H 0 0 N N N 33.680 23.197 6.622  -2.567  -0.591 1.352  H222 TZ4 71 
TZ4 H231 1H23 H 0 0 N N N 34.463 20.188 6.993  -1.717  -0.789 -0.969 H231 TZ4 72 
TZ4 H232 2H23 H 0 0 N N N 32.946 20.651 6.443  -1.558  0.982  -1.062 H232 TZ4 73 
TZ4 H241 1H24 H 0 0 N N N 34.078 22.006 9.023  0.042   0.937  0.832  H241 TZ4 74 
TZ4 H242 2H24 H 0 0 N N N 33.429 20.450 9.146  -0.117  -0.833 0.924  H242 TZ4 75 
TZ4 H251 1H25 H 0 0 N N N 31.200 21.429 7.861  0.733   -1.031 -1.397 H251 TZ4 76 
TZ4 H252 2H25 H 0 0 N N N 31.837 22.943 8.043  0.892   0.739  -1.489 H252 TZ4 77 
TZ4 H27  H27  H 0 1 N N N 31.827 23.991 10.606 3.097   -2.073 -0.968 H27  TZ4 78 
TZ4 H281 1H28 H 0 0 N N N 30.597 24.230 12.975 5.587   -1.989 1.586  H281 TZ4 79 
TZ4 H282 2H28 H 0 0 N N N 32.136 23.773 13.451 5.473   -2.479 -0.122 H282 TZ4 80 
TZ4 H291 1H29 H 0 0 N N N 31.112 22.566 15.263 6.600   -0.378 -0.801 H291 TZ4 81 
TZ4 H292 2H29 H 0 0 N N N 30.746 21.358 14.163 6.715   0.113  0.906  H292 TZ4 82 
TZ4 HN7  HN7  H 0 1 N N N 29.059 23.633 13.801 8.012   -1.761 1.337  HN7  TZ4 83 
TZ4 H32  H32  H 0 1 N N N 28.177 24.626 12.905 7.899   -1.510 -2.163 H32  TZ4 84 
TZ4 H34  H34  H 0 1 N N N 23.881 22.307 12.171 10.865  1.299  -3.288 H34  TZ4 85 
TZ4 H35  H35  H 0 1 N N N 24.218 24.478 11.308 11.260  -0.658 -4.656 H35  TZ4 86 
TZ4 H36  H36  H 0 1 N N N 26.433 25.703 11.772 8.895   -0.099 -3.865 H36  TZ4 87 
TZ4 H381 1H38 H 0 0 N N N 25.759 18.203 13.763 ?       ?      ?      H381 TZ4 88 
TZ4 H382 2H38 H 0 0 N N N 25.489 18.825 15.352 11.889  2.602  1.529  H382 TZ4 89 
TZ4 H401 1H40 H 0 0 N N N 28.802 20.528 16.356 ?       ?      ?      H401 TZ4 90 
TZ4 H402 2H40 H 0 0 N N N 29.654 19.809 15.029 8.153   -0.449 2.653  H402 TZ4 91 
TZ4 H411 1H41 H 0 0 N N N 27.815 18.751 16.893 ?       ?      ?      H411 TZ4 92 
TZ4 H412 2H41 H 0 0 N N N 29.121 18.034 16.021 9.092   1.048  4.335  H412 TZ4 93 
TZ4 H421 1H42 H 0 0 N N N 27.798 17.376 14.248 ?       ?      ?      H421 TZ4 94 
TZ4 H422 2H42 H 0 0 N N N 26.870 17.066 15.631 10.945  2.561  3.773  H422 TZ4 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 
TZ4 N3  C19  SING N N 1   
TZ4 N3  HN31 SING N N 2   
TZ4 N3  HN32 SING N N 3   
TZ4 C19 C18  DOUB Y N 4   
TZ4 C19 C15  SING Y N 5   
TZ4 C18 C17  SING Y N 6   
TZ4 C18 H18  SING N N 7   
TZ4 C17 C16  DOUB Y N 8   
TZ4 C17 H17  SING N N 9   
TZ4 C16 C14  SING Y N 10  
TZ4 C16 C4   SING Y N 11  
TZ4 C14 C15  DOUB Y N 12  
TZ4 C14 C7   SING Y N 13  
TZ4 C15 H15  SING N N 14  
TZ4 C7  C8   SING N N 15  
TZ4 C7  N2   DOUB Y N 16  
TZ4 C8  C9   DOUB Y N 17  
TZ4 C8  C13  SING Y N 18  
TZ4 C9  C10  SING Y N 19  
TZ4 C9  H9   SING N N 20  
TZ4 C10 C11  DOUB Y N 21  
TZ4 C10 H10  SING N N 22  
TZ4 C11 C12  SING Y N 23  
TZ4 C11 H11  SING N N 24  
TZ4 C12 C13  DOUB Y N 25  
TZ4 C12 H12  SING N N 26  
TZ4 C13 H13  SING N N 27  
TZ4 C4  C3   DOUB Y N 28  
TZ4 C4  C6   SING Y N 29  
TZ4 C3  C2   SING Y N 30  
TZ4 C3  H3   SING N N 31  
TZ4 C2  C1   DOUB Y N 32  
TZ4 C2  H2   SING N N 33  
TZ4 C1  N1   SING N N 34  
TZ4 C1  C5   SING Y N 35  
TZ4 N1  HN11 SING N N 36  
TZ4 N1  HN12 SING N N 37  
TZ4 C6  C5   DOUB Y N 38  
TZ4 C6  N2   SING Y N 39  
TZ4 C5  H5   SING N N 40  
TZ4 N2  C20  SING N N 41  
TZ4 C20 C21  SING N N 42  
TZ4 C20 H201 SING N N 43  
TZ4 C20 H202 SING N N 44  
TZ4 C21 C22  SING N N 45  
TZ4 C21 H211 SING N N 46  
TZ4 C21 H212 SING N N 47  
TZ4 C22 C23  SING N N 48  
TZ4 C22 H221 SING N N 49  
TZ4 C22 H222 SING N N 50  
TZ4 C23 C24  SING N N 51  
TZ4 C23 H231 SING N N 52  
TZ4 C23 H232 SING N N 53  
TZ4 C24 C25  SING N N 54  
TZ4 C24 H241 SING N N 55  
TZ4 C24 H242 SING N N 56  
TZ4 C25 C26  SING N N 57  
TZ4 C25 H251 SING N N 58  
TZ4 C25 H252 SING N N 59  
TZ4 C26 N4   SING Y N 60  
TZ4 C26 C27  DOUB Y N 61  
TZ4 N4  N5   DOUB Y N 62  
TZ4 N5  N6   SING Y N 63  
TZ4 N6  C27  SING Y N 64  
TZ4 N6  C28  SING N N 65  
TZ4 C27 H27  SING N N 66  
TZ4 C28 C29  SING N N 67  
TZ4 C28 H281 SING N N 68  
TZ4 C28 H282 SING N N 69  
TZ4 C29 N7   SING N N 70  
TZ4 C29 H291 SING N N 71  
TZ4 C29 H292 SING N N 72  
TZ4 N7  C30  SING N N 73  
TZ4 N7  HN7  SING N N 74  
TZ4 C30 C31  DOUB Y N 75  
TZ4 C30 C39  SING Y N 76  
TZ4 C31 C32  SING Y N 77  
TZ4 C31 C33  SING Y N 78  
TZ4 C32 C36  DOUB Y N 79  
TZ4 C32 H32  SING N N 80  
TZ4 C33 C34  SING Y N 81  
TZ4 C33 N8   DOUB Y N 82  
TZ4 C34 C35  DOUB Y N 83  
TZ4 C34 H34  SING N N 84  
TZ4 C35 C36  SING Y N 85  
TZ4 C35 H35  SING N N 86  
TZ4 C36 H36  SING N N 87  
TZ4 N8  C37  SING Y N 88  
TZ4 C37 C38  SING N N 89  
TZ4 C37 C39  DOUB Y N 90  
TZ4 C38 C42  SING N N 91  
TZ4 C38 H381 SING N N 92  
TZ4 C38 H382 SING N N 93  
TZ4 C39 C40  SING N N 94  
TZ4 C40 C41  SING N N 95  
TZ4 C40 H401 SING N N 96  
TZ4 C40 H402 SING N N 97  
TZ4 C41 C42  SING N N 98  
TZ4 C41 H411 SING N N 99  
TZ4 C41 H412 SING N N 100 
TZ4 C42 H421 SING N N 101 
TZ4 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 
TZ4 SMILES           ACDLabs              10.04 n2c1c(cccc1)c(c3c2CCCC3)NCCn4nnc(c4)CCCCCC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7 
TZ4 InChI            InChI                1.02b 
;InChI=1/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(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,45,46)/p+1/fC42H45N8/h44-45H/q+1
;
TZ4 InChIKey         InChI                1.02b NAARZDJZGYBXKL-LLUUWTMWCJ 
TZ4 SMILES_CANONICAL CACTVS               3.341 Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1 
TZ4 SMILES           CACTVS               3.341 Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1 
TZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N 
TZ4 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)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 
TZ4 "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-4-yl}hexyl)phenanthridinium 
TZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-phenyl-5-[6-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine 
# 
