data_PJI
# 
_chem_comp.id                                    PJI 
_chem_comp.name                                  "~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H57 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-10-04 
_chem_comp.pdbx_modified_date                    2023-07-21 
_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                        663.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PJI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8B6R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
PJI N1  N1  N  1 1 N N N -22.820 -41.377 -7.232  -4.023 -2.860 -0.166 N1  PJI 1   
PJI C7  C1  C  0 1 N N N -9.599  -36.861 -12.668 9.742  2.359  -0.268 C7  PJI 2   
PJI C8  C2  C  0 1 N N N -9.432  -35.457 -13.245 10.028 3.088  1.046  C8  PJI 3   
PJI N2  N2  N  0 1 N N N -25.447 -43.395 -13.011 -5.397 4.113  -1.534 N2  PJI 4   
PJI C9  C3  C  0 1 N N N -8.945  -35.471 -14.695 10.296 4.567  0.761  C9  PJI 5   
PJI O1  O1  O  0 1 N N N -12.691 -41.302 -11.773 7.222  -3.537 -0.998 O1  PJI 6   
PJI C1  C4  C  0 1 N N N -14.830 -42.130 -11.376 5.618  -4.821 0.275  C1  PJI 7   
PJI C5  C5  C  0 1 N N N -10.070 -38.194 -10.567 9.187  0.151  -1.297 C5  PJI 8   
PJI C6  C6  C  0 1 N N N -10.162 -36.849 -11.262 9.473  0.880  0.017  C6  PJI 9   
PJI C4  C7  C  0 1 N N N -10.770 -40.462 -10.705 8.656  -2.006 -2.198 C4  PJI 10  
PJI C3  C8  C  0 1 N N N -11.300 -41.470 -11.656 8.405  -3.461 -1.796 C3  PJI 11  
PJI C2  C9  C  0 1 N N N -13.466 -41.935 -10.765 6.895  -4.860 -0.567 C2  PJI 12  
PJI N   N3  N  0 1 N N N -15.787 -42.630 -10.398 4.494  -4.398 -0.564 N   PJI 13  
PJI C   C10 C  0 1 N N N -16.550 -41.820 -9.666  3.260  -4.292 -0.032 C   PJI 14  
PJI O   O2  O  0 1 N N N -16.567 -40.600 -9.828  3.080  -4.547 1.140  O   PJI 15  
PJI C10 C11 C  0 1 N N N -8.476  -34.055 -15.205 10.583 5.296  2.075  C10 PJI 16  
PJI C11 C12 C  0 1 N N N -17.320 -42.490 -8.545  2.103  -3.857 -0.895 C11 PJI 17  
PJI C12 C13 C  0 1 N N N -18.662 -41.873 -8.158  0.826  -3.819 -0.053 C12 PJI 18  
PJI C13 C14 C  0 1 N N N -19.695 -42.084 -9.242  -0.349 -3.377 -0.929 C13 PJI 19  
PJI C14 C15 C  0 1 N N N -21.011 -41.436 -8.904  -1.626 -3.339 -0.087 C14 PJI 20  
PJI C15 C16 C  0 1 N N N -21.704 -42.174 -7.773  -2.821 -3.017 -0.987 C15 PJI 21  
PJI C16 C17 C  0 1 N N N -24.065 -41.347 -7.717  -4.671 -1.730 -0.057 C16 PJI 22  
PJI C17 C18 C  0 1 N N N -24.426 -42.099 -8.837  -4.337 -0.516 -0.680 C17 PJI 23  
PJI C18 C19 C  0 1 N N N -25.439 -41.909 -9.656  -5.117 0.585  -0.490 C18 PJI 24  
PJI C19 C20 C  0 1 N N N -25.711 -42.797 -10.697 -4.850 1.768  -1.204 C19 PJI 25  
PJI C20 C21 C  0 1 N N N -24.917 -43.091 -11.789 -5.556 2.891  -0.941 C20 PJI 26  
PJI C21 C22 C  0 1 N N N -26.874 -43.357 -13.319 -4.408 4.396  -2.577 C21 PJI 27  
PJI C22 C23 C  0 1 Y N N -24.452 -43.742 -13.921 -6.294 5.054  -1.032 C22 PJI 28  
PJI C23 C24 C  0 1 Y N N -24.584 -44.119 -15.247 -6.475 6.397  -1.357 C23 PJI 29  
PJI C24 C25 C  0 1 Y N N -23.434 -44.441 -15.944 -7.448 7.139  -0.718 C24 PJI 30  
PJI C25 C26 C  0 1 Y N N -22.192 -44.376 -15.332 -8.248 6.557  0.248  C25 PJI 31  
PJI C26 C27 C  0 1 Y N N -22.071 -44.000 -14.008 -8.074 5.224  0.575  C26 PJI 32  
PJI C27 C28 C  0 1 Y N N -23.212 -43.677 -13.301 -7.104 4.480  -0.060 C27 PJI 33  
PJI C28 C29 C  0 1 N N N -23.384 -43.198 -11.884 -6.675 3.037  0.069  C28 PJI 34  
PJI C29 C30 C  0 1 N N N -22.779 -44.235 -10.921 -6.170 2.753  1.485  C29 PJI 35  
PJI C30 C31 C  0 1 N N N -22.676 -41.841 -11.731 -7.832 2.101  -0.287 C30 PJI 36  
PJI C31 C32 C  0 1 N N N -24.916 -40.430 -6.845  -5.850 -1.969 0.866  C31 PJI 37  
PJI C32 C33 C  0 1 N N N -25.562 -39.286 -7.653  -5.748 -1.088 2.112  C32 PJI 38  
PJI C33 C34 C  0 1 N N N -25.984 -41.230 -6.074  -7.169 -1.716 0.134  C33 PJI 39  
PJI C34 C35 C  0 1 Y N N -23.877 -39.887 -5.897  -5.713 -3.431 1.229  C34 PJI 40  
PJI C35 C36 C  0 1 Y N N -22.650 -40.451 -6.190  -4.573 -3.877 0.551  C35 PJI 41  
PJI C36 C37 C  0 1 Y N N -21.480 -40.099 -5.523  -4.189 -5.219 0.692  C36 PJI 42  
PJI C37 C38 C  0 1 Y N N -21.578 -39.143 -4.522  -4.927 -6.065 1.491  C37 PJI 43  
PJI C38 C39 C  0 1 Y N N -22.811 -38.583 -4.195  -6.048 -5.604 2.158  C38 PJI 44  
PJI C39 C40 C  0 1 Y N N -23.961 -38.953 -4.880  -6.441 -4.282 2.021  C39 PJI 45  
PJI O2  O3  O  0 1 N N N -10.718 -39.186 -11.343 8.936  -1.230 -1.031 O2  PJI 46  
PJI CL1 CL1 CL 0 0 N Y N -7.309  -33.745 -14.517 10.899 7.039  1.739  CL1 PJI 47  
PJI H1  H1  H  0 1 N N N -10.282 -37.430 -13.316 8.867  2.801  -0.746 H1  PJI 48  
PJI H2  H2  H  0 1 N N N -8.616  -37.354 -12.650 10.603 2.451  -0.930 H2  PJI 49  
PJI H3  H3  H  0 1 N N N -8.700  -34.909 -12.633 9.167  2.996  1.707  H3  PJI 50  
PJI H4  H4  H  0 1 N N N -10.403 -34.942 -13.204 10.902 2.646  1.524  H4  PJI 51  
PJI H5  H5  H  0 1 N N N -9.768  -35.819 -15.337 11.158 4.659  0.099  H5  PJI 52  
PJI H6  H6  H  0 1 N N N -8.098  -36.169 -14.773 9.422  5.010  0.283  H6  PJI 53  
PJI H7  H7  H  0 1 N N N -15.188 -41.166 -11.766 5.418  -5.814 0.677  H7  PJI 54  
PJI H8  H8  H  0 1 N N N -14.752 -42.853 -12.201 5.745  -4.116 1.095  H8  PJI 55  
PJI H9  H9  H  0 1 N N N -10.554 -38.129 -9.581  8.313  0.593  -1.775 H9  PJI 56  
PJI H10 H10 H  0 1 N N N -9.012  -38.466 -10.438 10.048 0.243  -1.959 H10 PJI 57  
PJI H11 H11 H  0 1 N N N -9.603  -36.110 -10.669 10.347 0.438  0.495  H11 PJI 58  
PJI H12 H12 H  0 1 N N N -11.220 -36.554 -11.312 8.612  0.788  0.679  H12 PJI 59  
PJI H13 H13 H  0 1 N N N -11.429 -40.406 -9.826  9.506  -1.959 -2.878 H13 PJI 60  
PJI H14 H14 H  0 1 N N N -9.758  -40.754 -10.387 7.771  -1.608 -2.694 H14 PJI 61  
PJI H15 H15 H  0 1 N N N -11.081 -42.481 -11.282 9.254  -3.831 -1.222 H15 PJI 62  
PJI H16 H16 H  0 1 N N N -10.828 -41.333 -12.640 8.279  -4.069 -2.691 H16 PJI 63  
PJI H17 H17 H  0 1 N N N -13.024 -42.904 -10.491 6.738  -5.497 -1.437 H17 PJI 64  
PJI H18 H18 H  0 1 N N N -13.532 -41.297 -9.872  7.714  -5.259 0.033  H18 PJI 65  
PJI H19 H19 H  0 1 N N N -15.874 -43.618 -10.272 4.637  -4.195 -1.501 H19 PJI 66  
PJI H20 H20 H  0 1 N N N -8.280  -34.088 -16.287 9.722  5.204  2.737  H20 PJI 67  
PJI H21 H21 H  0 1 N N N -9.250  -33.302 -14.996 11.457 4.854  2.553  H21 PJI 68  
PJI H22 H22 H  0 1 N N N -17.509 -43.530 -8.848  2.303  -2.864 -1.297 H22 PJI 69  
PJI H23 H23 H  0 1 N N N -16.680 -42.479 -7.650  1.976  -4.563 -1.715 H23 PJI 70  
PJI H24 H24 H  0 1 N N N -18.527 -40.793 -7.997  0.626  -4.812 0.349  H24 PJI 71  
PJI H25 H25 H  0 1 N N N -19.017 -42.341 -7.228  0.952  -3.113 0.768  H25 PJI 72  
PJI H26 H26 H  0 1 N N N -19.855 -43.164 -9.374  -0.149 -2.384 -1.331 H26 PJI 73  
PJI H27 H27 H  0 1 N N N -19.318 -41.652 -10.181 -0.476 -4.083 -1.750 H27 PJI 74  
PJI H28 H28 H  0 1 N N N -20.832 -40.395 -8.598  -1.779 -4.309 0.386  H28 PJI 75  
PJI H29 H29 H  0 1 N N N -21.658 -41.450 -9.793  -1.533 -2.571 0.681  H29 PJI 76  
PJI H30 H30 H  0 1 N N N -22.095 -43.130 -8.152  -2.970 -3.830 -1.698 H30 PJI 77  
PJI H31 H31 H  0 1 N N N -20.977 -42.368 -6.970  -2.628 -2.092 -1.530 H31 PJI 78  
PJI H33 H33 H  0 1 N N N -23.793 -42.945 -9.060  -3.463 -0.456 -1.311 H33 PJI 79  
PJI H34 H34 H  0 1 N N N -26.074 -41.046 -9.519  -5.939 0.550  0.209  H34 PJI 80  
PJI H35 H35 H  0 1 N N N -26.656 -43.317 -10.643 -4.081 1.780  -1.962 H35 PJI 81  
PJI H38 H38 H  0 1 N N N -27.435 -43.052 -12.423 -4.847 4.206  -3.556 H38 PJI 82  
PJI H39 H39 H  0 1 N N N -27.055 -42.634 -14.128 -4.102 5.441  -2.513 H39 PJI 83  
PJI H40 H40 H  0 1 N N N -27.207 -44.356 -13.638 -3.538 3.754  -2.437 H40 PJI 84  
PJI H41 H41 H  0 1 N N N -25.553 -44.160 -15.721 -5.853 6.859  -2.109 H41 PJI 85  
PJI H42 H42 H  0 1 N N N -23.504 -44.747 -16.977 -7.584 8.179  -0.973 H42 PJI 86  
PJI H43 H43 H  0 1 N N N -21.306 -44.623 -15.898 -9.008 7.142  0.745  H43 PJI 87  
PJI H44 H44 H  0 1 N N N -21.101 -43.959 -13.535 -8.698 4.766  1.329  H44 PJI 88  
PJI H45 H45 H  0 1 N N N -22.902 -43.889 -9.884  -6.975 2.926  2.199  H45 PJI 89  
PJI H46 H46 H  0 1 N N N -23.294 -45.199 -11.050 -5.841 1.716  1.552  H46 PJI 90  
PJI H47 H47 H  0 1 N N N -21.708 -44.359 -11.141 -5.334 3.415  1.712  H47 PJI 91  
PJI H48 H48 H  0 1 N N N -22.794 -41.479 -10.699 -8.078 2.212  -1.342 H48 PJI 92  
PJI H49 H49 H  0 1 N N N -21.606 -41.958 -11.958 -7.538 1.069  -0.089 H49 PJI 93  
PJI H50 H50 H  0 1 N N N -23.121 -41.115 -12.427 -8.702 2.353  0.319  H50 PJI 94  
PJI H51 H51 H  0 1 N N N -26.163 -38.656 -6.981  -5.740 -0.039 1.816  H51 PJI 95  
PJI H52 H52 H  0 1 N N N -24.774 -38.677 -8.120  -6.603 -1.276 2.761  H52 PJI 96  
PJI H53 H53 H  0 1 N N N -26.210 -39.710 -8.435  -4.827 -1.321 2.648  H53 PJI 97  
PJI H54 H54 H  0 1 N N N -26.581 -40.544 -5.455  -7.246 -2.390 -0.720 H54 PJI 98  
PJI H55 H55 H  0 1 N N N -26.642 -41.746 -6.789  -8.002 -1.894 0.814  H55 PJI 99  
PJI H56 H56 H  0 1 N N N -25.491 -41.971 -5.428  -7.199 -0.684 -0.215 H56 PJI 100 
PJI H57 H57 H  0 1 N N N -20.533 -40.552 -5.775  -3.316 -5.588 0.175  H57 PJI 101 
PJI H58 H58 H  0 1 N N N -20.691 -38.830 -3.992  -4.627 -7.097 1.596  H58 PJI 102 
PJI H59 H59 H  0 1 N N N -22.873 -37.854 -3.401  -6.619 -6.275 2.782  H59 PJI 103 
PJI H60 H60 H  0 1 N N N -24.914 -38.515 -4.621  -7.318 -3.922 2.539  H60 PJI 104 
# 
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 
PJI C24 C25 DOUB Y N 1   
PJI C24 C23 SING Y N 2   
PJI C25 C26 SING Y N 3   
PJI C23 C22 DOUB Y N 4   
PJI C10 C9  SING N N 5   
PJI C9  C8  SING N N 6   
PJI C26 C27 DOUB Y N 7   
PJI C22 C27 SING Y N 8   
PJI C22 N2  SING N N 9   
PJI C21 N2  SING N N 10  
PJI C27 C28 SING N N 11  
PJI C8  C7  SING N N 12  
PJI N2  C20 SING N N 13  
PJI C7  C6  SING N N 14  
PJI C28 C20 SING N N 15  
PJI C28 C30 SING N N 16  
PJI C28 C29 SING N N 17  
PJI C20 C19 DOUB N E 18  
PJI O1  C3  SING N N 19  
PJI O1  C2  SING N N 20  
PJI C3  C4  SING N N 21  
PJI C1  C2  SING N N 22  
PJI C1  N   SING N N 23  
PJI O2  C4  SING N N 24  
PJI O2  C5  SING N N 25  
PJI C6  C5  SING N N 26  
PJI C19 C18 SING N N 27  
PJI N   C   SING N N 28  
PJI O   C   DOUB N N 29  
PJI C   C11 SING N N 30  
PJI C18 C17 DOUB N E 31  
PJI C13 C14 SING N N 32  
PJI C13 C12 SING N N 33  
PJI C14 C15 SING N N 34  
PJI C17 C16 SING N N 35  
PJI C11 C12 SING N N 36  
PJI C15 N1  SING N N 37  
PJI C16 N1  DOUB N N 38  
PJI C16 C31 SING N N 39  
PJI C32 C31 SING N N 40  
PJI N1  C35 SING N N 41  
PJI C31 C33 SING N N 42  
PJI C31 C34 SING N N 43  
PJI C35 C34 DOUB Y N 44  
PJI C35 C36 SING Y N 45  
PJI C34 C39 SING Y N 46  
PJI C36 C37 DOUB Y N 47  
PJI C39 C38 DOUB Y N 48  
PJI C37 C38 SING Y N 49  
PJI C10 CL1 SING N N 50  
PJI C7  H1  SING N N 51  
PJI C7  H2  SING N N 52  
PJI C8  H3  SING N N 53  
PJI C8  H4  SING N N 54  
PJI C9  H5  SING N N 55  
PJI C9  H6  SING N N 56  
PJI C1  H7  SING N N 57  
PJI C1  H8  SING N N 58  
PJI C5  H9  SING N N 59  
PJI C5  H10 SING N N 60  
PJI C6  H11 SING N N 61  
PJI C6  H12 SING N N 62  
PJI C4  H13 SING N N 63  
PJI C4  H14 SING N N 64  
PJI C3  H15 SING N N 65  
PJI C3  H16 SING N N 66  
PJI C2  H17 SING N N 67  
PJI C2  H18 SING N N 68  
PJI N   H19 SING N N 69  
PJI C10 H20 SING N N 70  
PJI C10 H21 SING N N 71  
PJI C11 H22 SING N N 72  
PJI C11 H23 SING N N 73  
PJI C12 H24 SING N N 74  
PJI C12 H25 SING N N 75  
PJI C13 H26 SING N N 76  
PJI C13 H27 SING N N 77  
PJI C14 H28 SING N N 78  
PJI C14 H29 SING N N 79  
PJI C15 H30 SING N N 80  
PJI C15 H31 SING N N 81  
PJI C17 H33 SING N N 82  
PJI C18 H34 SING N N 83  
PJI C19 H35 SING N N 84  
PJI C21 H38 SING N N 85  
PJI C21 H39 SING N N 86  
PJI C21 H40 SING N N 87  
PJI C23 H41 SING N N 88  
PJI C24 H42 SING N N 89  
PJI C25 H43 SING N N 90  
PJI C26 H44 SING N N 91  
PJI C29 H45 SING N N 92  
PJI C29 H46 SING N N 93  
PJI C29 H47 SING N N 94  
PJI C30 H48 SING N N 95  
PJI C30 H49 SING N N 96  
PJI C30 H50 SING N N 97  
PJI C32 H51 SING N N 98  
PJI C32 H52 SING N N 99  
PJI C32 H53 SING N N 100 
PJI C33 H54 SING N N 101 
PJI C33 H55 SING N N 102 
PJI C33 H56 SING N N 103 
PJI C36 H57 SING N N 104 
PJI C37 H58 SING N N 105 
PJI C38 H59 SING N N 106 
PJI C39 H60 SING N N 107 
# 
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 
PJI InChI            InChI                1.06    "InChI=1S/C40H56ClN3O3/c1-39(2)32-18-10-12-20-34(32)43(5)36(39)22-17-23-37-40(3,4)33-19-11-13-21-35(33)44(37)27-15-8-9-24-38(45)42-26-29-47-31-30-46-28-16-7-6-14-25-41/h10-13,17-23H,6-9,14-16,24-31H2,1-5H3/p+1" 
PJI InChIKey         InChI                1.06    PMDIAZIQXAWRGJ-UHFFFAOYSA-O                                                                                                                                                                                        
PJI SMILES_CANONICAL CACTVS               3.385   "CN\1c2ccccc2C(C)(C)C\1=C\C=C\C3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C"                                                                                                                                    
PJI SMILES           CACTVS               3.385   "CN1c2ccccc2C(C)(C)C1=CC=CC3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C"                                                                                                                                        
PJI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(c2ccccc2[N+](=C1/C=C/C=C3C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCCOCCOCCCCCCCl)C"                                                                                                                                      
PJI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCCOCCOCCCCCCCl)C"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           PJI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PJI "Create component"     2022-10-04 PDBE 
PJI "Modify aromatic_flag" 2022-10-06 PDBE 
PJI "Initial release"      2023-07-26 RCSB 
# 
