data_HKW
# 
_chem_comp.id                                    HKW 
_chem_comp.name                                  "6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H55 N6 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2018-12-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        723.923 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HKW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6Q6K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
HKW C1  C1  C 0 1 Y N N N N N -49.838 -32.872 10.588 -3.639  4.727  0.327  C1  HKW 1   
HKW C2  C2  C 0 1 Y N N N N N -49.518 -31.407 10.610 -4.892  5.014  -0.226 C2  HKW 2   
HKW C3  C3  C 0 1 N N N N N N -50.088 -30.745 9.411  -5.637  3.698  -0.240 C3  HKW 3   
HKW C4  C4  C 0 1 N N N N N N -50.753 -31.942 8.764  -4.637  2.728  0.356  C4  HKW 4   
HKW C5  C5  C 0 1 N N N N N N -48.920 -30.287 8.549  -5.996  3.297  -1.673 C5  HKW 5   
HKW C7  C6  C 0 1 N N N N N N -51.057 -29.615 9.792  -6.894  3.780  0.627  C7  HKW 6   
HKW C9  C7  C 0 1 Y N N N N N -49.373 -33.670 11.647 -2.712  5.770  0.470  C9  HKW 7   
HKW C10 C8  C 0 1 Y N N N N N -48.617 -33.079 12.671 -3.045  7.046  0.070  C10 HKW 8   
HKW C11 C9  C 0 1 Y N N N N N -48.311 -31.694 12.674 -4.290  7.311  -0.473 C11 HKW 9   
HKW C12 C10 C 0 1 Y N N N N N -48.755 -30.849 11.645 -5.214  6.289  -0.621 C12 HKW 10  
HKW C13 C11 C 0 1 N N N N N N -51.577 -31.875 7.494  -4.836  1.356  0.566  C13 HKW 11  
HKW C14 C12 C 0 1 N N N N N N -51.765 -30.754 6.790  -6.046  0.790  0.283  C14 HKW 12  
HKW C15 C13 C 0 1 N N N N N N -52.622 -30.736 5.610  -6.281  -0.556 0.597  C15 HKW 13  
HKW C16 C14 C 0 1 N N N N N N -52.883 -29.551 5.018  -7.490  -1.122 0.314  C16 HKW 14  
HKW C17 C15 C 0 1 N N N N N N -53.817 -29.450 3.885  -7.726  -2.473 0.629  C17 HKW 15  
HKW C18 C16 C 0 1 N N N N N N -54.287 -28.161 3.271  -8.925  -3.033 0.349  C18 HKW 16  
HKW C19 C17 C 0 1 N N N N N N -53.761 -26.802 3.685  -10.111 -2.351 -0.298 C19 HKW 17  
HKW C20 C18 C 0 1 Y N N N N N -54.563 -25.990 2.710  -11.166 -3.431 -0.370 C20 HKW 18  
HKW N1  N1  N 1 1 N N N N N N -50.589 -33.112 9.459  -3.552  3.405  0.633  N1  HKW 19  
HKW C21 C19 C 0 1 Y N N N N N -55.415 -26.866 1.853  -10.605 -4.576 0.181  C21 HKW 20  
HKW N22 N2  N 0 1 N N N N N N -55.189 -28.145 2.246  -9.296  -4.328 0.590  N22 HKW 21  
HKW C23 C20 C 0 1 Y N N N N N -54.603 -24.604 2.506  -12.457 -3.440 -0.850 C23 HKW 22  
HKW C24 C21 C 0 1 Y N N N N N -55.431 -24.081 1.517  -13.210 -4.600 -0.786 C24 HKW 23  
HKW C25 C22 C 0 1 Y N N N N N -56.234 -24.906 0.712  -12.662 -5.746 -0.239 C25 HKW 24  
HKW C26 C23 C 0 1 Y N N N N N -56.229 -26.287 0.874  -11.369 -5.741 0.240  C26 HKW 25  
HKW C27 C24 C 0 1 N N N N N N -55.868 -29.302 1.609  -8.427  -5.330 1.211  C27 HKW 26  
HKW C28 C25 C 0 1 N N N N N N -54.088 -26.453 5.143  -10.596 -1.186 0.567  C28 HKW 27  
HKW C29 C26 C 0 1 N N N N N N -52.263 -26.712 3.346  -9.747  -1.859 -1.700 C29 HKW 28  
HKW C31 C28 C 0 1 N N S N N N -42.805 -41.722 4.928  11.536  -0.659 0.732  C31 HKW 29  
HKW C32 C29 C 0 1 N N N N N N -41.678 -41.225 4.039  12.978  -0.356 0.319  C32 HKW 30  
HKW C33 C30 C 0 1 N N S N N N -40.890 -40.166 4.810  13.798  -1.648 0.345  C33 HKW 31  
HKW C34 C31 C 0 1 N N R N N N -40.278 -40.760 6.099  13.189  -2.658 -0.630 C34 HKW 32  
HKW C35 C32 C 0 1 N N R N N N -41.394 -41.335 6.992  11.747  -2.960 -0.217 C35 HKW 33  
HKW C36 C33 C 0 1 N N S N N N -42.267 -42.360 6.222  10.928  -1.668 -0.243 C36 HKW 34  
HKW O37 O1  O 0 1 N N N N N N -43.537 -40.578 5.246  11.524  -1.204 2.053  O37 HKW 35  
HKW O39 O2  O 0 1 N N N N N N -39.898 -39.540 3.979  15.144  -1.365 -0.040 O39 HKW 36  
HKW O50 O3  O 0 1 N N N N N N -39.546 -39.732 6.786  13.955  -3.864 -0.605 O50 HKW 37  
HKW O51 O4  O 0 1 N N N N N N -40.817 -41.919 8.175  11.179  -3.904 -1.127 O51 HKW 38  
HKW C52 C34 C 0 1 N N N N N N -43.375 -43.066 7.006  9.486   -1.971 0.170  C52 HKW 39  
HKW N53 N3  N 0 1 Y N N N N N -44.223 -42.154 7.749  8.674   -0.760 0.031  N53 HKW 40  
HKW N54 N4  N 0 1 Y N N N N N -43.765 -41.835 9.029  8.922   0.381  0.572  N54 HKW 41  
HKW N55 N5  N 0 1 Y N N N N N -44.716 -40.958 9.566  8.013   1.233  0.249  N55 HKW 42  
HKW C56 C35 C 0 1 Y N N N N N -45.685 -40.771 8.633  7.119   0.632  -0.544 C56 HKW 43  
HKW C57 C36 C 0 1 Y N N N N N -45.383 -41.545 7.506  7.537   -0.647 -0.695 C57 HKW 44  
HKW C63 C37 C 0 1 N N N N N N -46.895 -39.881 8.837  5.892   1.257  -1.155 C63 HKW 45  
HKW N24 N6  N 0 1 N N N N N N -46.866 -38.574 8.158  4.786   1.201  -0.195 N24 HKW 46  
HKW C65 C38 C 0 1 N N N N N N -46.959 -37.400 8.814  3.580   1.704  -0.525 C65 HKW 47  
HKW C66 C39 C 0 1 N N N N N N -47.344 -36.184 8.000  2.443   1.646  0.462  C66 HKW 48  
HKW O67 O5  O 0 1 N N N N N N -46.828 -37.324 10.031 3.411   2.204  -1.617 O67 HKW 49  
HKW H2  H2  H 0 1 N N N N N N -48.436 -29.418 9.018  -6.682  4.032  -2.095 H2  HKW 50  
HKW H3  H3  H 0 1 N N N N N N -48.191 -31.105 8.455  -5.089  3.257  -2.277 H3  HKW 51  
HKW H4  H4  H 0 1 N N N N N N -49.289 -30.007 7.551  -6.472  2.317  -1.667 H4  HKW 52  
HKW H5  H5  H 0 1 N N N N N N -51.870 -30.022 10.411 -7.562  4.543  0.228  H5  HKW 53  
HKW H6  H6  H 0 1 N N N N N N -50.515 -28.843 10.359 -7.401  2.815  0.623  H6  HKW 54  
HKW H7  H7  H 0 1 N N N N N N -51.479 -29.171 8.879  -6.615  4.039  1.648  H7  HKW 55  
HKW H8  H8  H 0 1 N N N N N N -49.595 -34.727 11.673 -1.739  5.574  0.893  H8  HKW 56  
HKW H9  H9  H 0 1 N N N N N N -48.258 -33.697 13.481 -2.328  7.846  0.183  H9  HKW 57  
HKW H10 H10 H 0 1 N N N N N N -47.726 -31.282 13.483 -4.541  8.315  -0.783 H10 HKW 58  
HKW H11 H11 H 0 1 N N N N N N -48.515 -29.796 11.651 -6.185  6.494  -1.045 H11 HKW 59  
HKW H12 H12 H 0 1 N N N N N N -52.038 -32.784 7.137  -4.032  0.746  0.952  H12 HKW 60  
HKW H13 H13 H 0 1 N N N N N N -51.273 -29.844 7.101  -6.822  1.379  -0.183 H13 HKW 61  
HKW H14 H14 H 0 1 N N N N N N -53.039 -31.652 5.218  -5.505  -1.146 1.063  H14 HKW 62  
HKW H15 H15 H 0 1 N N N N N N -52.396 -28.659 5.383  -8.266  -0.532 -0.152 H15 HKW 63  
HKW H16 H16 H 0 1 N N N N N N -54.193 -30.371 3.463  -6.950  -3.062 1.095  H16 HKW 64  
HKW H17 H17 H 0 1 N N N N N N -53.996 -23.947 3.111  -12.882 -2.543 -1.276 H17 HKW 65  
HKW H18 H18 H 0 1 N N N N N N -55.457 -23.012 1.364  -14.222 -4.609 -1.161 H18 HKW 66  
HKW H19 H19 H 0 1 N N N N N N -56.864 -24.461 -0.044 -13.249 -6.651 -0.191 H19 HKW 67  
HKW H20 H20 H 0 1 N N N N N N -56.850 -26.909 0.247  -10.948 -6.640 0.665  H20 HKW 68  
HKW H21 H21 H 0 1 N N N N N N -55.532 -30.234 2.088  -8.964  -6.274 1.297  H21 HKW 69  
HKW H22 H22 H 0 1 N N N N N N -56.957 -29.200 1.729  -7.538  -5.471 0.596  H22 HKW 70  
HKW H23 H23 H 0 1 N N N N N N -55.618 -29.329 0.538  -8.131  -4.989 2.204  H23 HKW 71  
HKW H24 H24 H 0 1 N N N N N N -53.476 -27.073 5.815  -9.790  -0.460 0.684  H24 HKW 72  
HKW H25 H25 H 0 1 N N N N N N -53.869 -25.390 5.324  -11.449 -0.707 0.087  H25 HKW 73  
HKW H26 H26 H 0 1 N N N N N N -55.154 -26.645 5.336  -10.893 -1.560 1.547  H26 HKW 74  
HKW H27 H27 H 0 1 N N N N N N -51.687 -27.311 4.067  -9.447  -2.707 -2.316 H27 HKW 75  
HKW H28 H28 H 0 1 N N N N N N -52.093 -27.098 2.330  -10.611 -1.371 -2.150 H28 HKW 76  
HKW H29 H29 H 0 1 N N N N N N -51.938 -25.662 3.398  -8.923  -1.149 -1.634 H29 HKW 77  
HKW H30 H30 H 0 1 N N N N N N -51.673 -34.374 8.157  -2.084  3.342  2.130  H30 HKW 78  
HKW H31 H31 H 0 1 N N N N N N -51.756 -34.841 9.848  -2.568  1.758  1.479  H31 HKW 79  
HKW H33 H33 H 0 1 N N N N N N -43.415 -42.456 4.382  10.952  0.262  0.714  H33 HKW 80  
HKW H34 H34 H 0 1 N N N N N N -42.095 -40.784 3.122  12.988  0.060  -0.688 H34 HKW 81  
HKW H35 H35 H 0 1 N N N N N N -41.016 -42.063 3.775  13.412  0.363  1.014  H35 HKW 82  
HKW H36 H36 H 0 1 N N N N N N -41.609 -39.395 5.125  13.788  -2.064 1.353  H36 HKW 83  
HKW H37 H37 H 0 1 N N N N N N -39.599 -41.579 5.817  13.199  -2.242 -1.637 H37 HKW 84  
HKW H38 H38 H 0 1 N N N N N N -42.047 -40.501 7.288  11.738  -3.376 0.791  H38 HKW 85  
HKW H39 H39 H 0 1 N N N N N N -41.576 -43.153 5.899  10.938  -1.252 -1.250 H39 HKW 86  
HKW H40 H40 H 0 1 N N N N N N -44.267 -40.814 5.807  11.896  -0.617 2.725  H40 HKW 87  
HKW H41 H41 H 0 1 N N N N N N -39.426 -38.889 4.484  15.594  -0.731 0.535  H41 HKW 88  
HKW H42 H42 H 0 1 N N N N N N -39.166 -40.090 7.580  14.881  -3.747 -0.857 H42 HKW 89  
HKW H43 H43 H 0 1 N N N N N N -41.508 -42.273 8.723  11.649  -4.748 -1.163 H43 HKW 90  
HKW H44 H44 H 0 1 N N N N N N -44.002 -43.626 6.297  9.082   -2.755 -0.470 H44 HKW 91  
HKW H45 H45 H 0 1 N N N N N N -42.909 -43.766 7.715  9.467   -2.303 1.208  H45 HKW 92  
HKW H46 H46 H 0 1 N N N N N N -45.978 -41.632 6.609  7.058   -1.421 -1.275 H46 HKW 93  
HKW H47 H47 H 0 1 N N N N N N -46.996 -39.696 9.917  6.101   2.297  -1.407 H47 HKW 94  
HKW H48 H48 H 0 1 N N N N N N -47.778 -40.428 8.474  5.617   0.712  -2.058 H48 HKW 95  
HKW H49 H49 H 0 1 N N N N N N -46.773 -38.557 7.162  4.922   0.800  0.678  H49 HKW 96  
HKW H50 H50 H 0 1 N N N N N N -47.718 -36.511 7.019  2.234   0.606  0.714  H50 HKW 97  
HKW H51 H51 H 0 1 N N N N N N -48.135 -35.632 8.529  2.718   2.191  1.365  H51 HKW 98  
HKW C6  C42 C 0 1 N N N N N N ?       ?       ?      1.197   2.281  -0.158 C6  HKW 99  
HKW C8  C40 C 0 1 N N N N N N ?       ?       ?      0.042   2.221  0.844  C8  HKW 100 
HKW C22 C41 C 0 1 N N N N N N ?       ?       ?      -1.204  2.856  0.225  C22 HKW 101 
HKW C37 C60 C 0 1 N N N N N N ?       ?       ?      -2.359  2.797  1.227  C37 HKW 102 
HKW H1  H1  H 0 1 N N N N N N ?       ?       ?      1.406   3.320  -0.410 H1  HKW 103 
HKW H52 H52 H 0 1 N N N N N N ?       ?       ?      0.922   1.736  -1.061 H52 HKW 104 
HKW H53 H53 H 0 1 N N N N N N ?       ?       ?      -0.167  1.182  1.097  H53 HKW 105 
HKW H54 H54 H 0 1 N N N N N N ?       ?       ?      0.317   2.766  1.747  H54 HKW 106 
HKW H55 H55 H 0 1 N N N N N N ?       ?       ?      -0.995  3.896  -0.028 H55 HKW 107 
HKW H56 H56 H 0 1 N N N N N N ?       ?       ?      -1.479  2.311  -0.679 H56 HKW 108 
# 
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 
HKW C25 C26 DOUB Y N 1   
HKW C25 C24 SING Y N 2   
HKW C26 C21 SING Y N 3   
HKW C24 C23 DOUB Y N 4   
HKW C27 N22 SING N N 5   
HKW C21 N22 SING N N 6   
HKW C21 C20 DOUB Y N 7   
HKW N22 C18 SING N N 8   
HKW C23 C20 SING Y N 9   
HKW C20 C19 SING N N 10  
HKW C18 C19 SING N N 11  
HKW C18 C17 DOUB N E 12  
HKW C29 C19 SING N N 13  
HKW C19 C28 SING N N 14  
HKW C17 C16 SING N N 15  
HKW O39 C33 SING N N 16  
HKW C32 C33 SING N N 17  
HKW C32 C31 SING N N 18  
HKW C33 C34 SING N N 19  
HKW C31 O37 SING N N 20  
HKW C31 C36 SING N N 21  
HKW C16 C15 DOUB N E 22  
HKW C15 C14 SING N N 23  
HKW C34 O50 SING N N 24  
HKW C34 C35 SING N N 25  
HKW C36 C35 SING N N 26  
HKW C36 C52 SING N N 27  
HKW C14 C13 DOUB N E 28  
HKW C35 O51 SING N N 29  
HKW C52 N53 SING N N 30  
HKW C13 C4  SING N N 31  
HKW C57 N53 SING Y N 32  
HKW C57 C56 DOUB Y N 33  
HKW N53 N54 SING Y N 34  
HKW C66 C65 SING N N 35  
HKW N24 C65 SING N N 36  
HKW N24 C63 SING N N 37  
HKW C5  C3  SING N N 38  
HKW C56 C63 SING N N 39  
HKW C56 N55 SING Y N 40  
HKW C4  C3  SING N N 41  
HKW C4  N1  DOUB N N 42  
HKW C65 O67 DOUB N N 43  
HKW N54 N55 DOUB Y N 44  
HKW C37 N1  SING N N 45  
HKW C3  C7  SING N N 46  
HKW C3  C2  SING N N 47  
HKW N1  C1  SING N N 48  
HKW C1  C2  DOUB Y N 49  
HKW C1  C9  SING Y N 50  
HKW C2  C12 SING Y N 51  
HKW C12 C11 DOUB Y N 52  
HKW C9  C10 DOUB Y N 53  
HKW C10 C11 SING Y N 54  
HKW C5  H2  SING N N 55  
HKW C5  H3  SING N N 56  
HKW C5  H4  SING N N 57  
HKW C7  H5  SING N N 58  
HKW C7  H6  SING N N 59  
HKW C7  H7  SING N N 60  
HKW C9  H8  SING N N 61  
HKW C10 H9  SING N N 62  
HKW C11 H10 SING N N 63  
HKW C12 H11 SING N N 64  
HKW C13 H12 SING N N 65  
HKW C14 H13 SING N N 66  
HKW C15 H14 SING N N 67  
HKW C16 H15 SING N N 68  
HKW C17 H16 SING N N 69  
HKW C23 H17 SING N N 70  
HKW C24 H18 SING N N 71  
HKW C25 H19 SING N N 72  
HKW C26 H20 SING N N 73  
HKW C27 H21 SING N N 74  
HKW C27 H22 SING N N 75  
HKW C27 H23 SING N N 76  
HKW C28 H24 SING N N 77  
HKW C28 H25 SING N N 78  
HKW C28 H26 SING N N 79  
HKW C29 H27 SING N N 80  
HKW C29 H28 SING N N 81  
HKW C29 H29 SING N N 82  
HKW C37 H30 SING N N 83  
HKW C37 H31 SING N N 84  
HKW C31 H33 SING N N 85  
HKW C32 H34 SING N N 86  
HKW C32 H35 SING N N 87  
HKW C33 H36 SING N N 88  
HKW C34 H37 SING N N 89  
HKW C35 H38 SING N N 90  
HKW C36 H39 SING N N 91  
HKW O37 H40 SING N N 92  
HKW O39 H41 SING N N 93  
HKW O50 H42 SING N N 94  
HKW O51 H43 SING N N 95  
HKW C52 H44 SING N N 96  
HKW C52 H45 SING N N 97  
HKW C57 H46 SING N N 98  
HKW C63 H47 SING N N 99  
HKW C63 H48 SING N N 100 
HKW N24 H49 SING N N 101 
HKW C66 H50 SING N N 102 
HKW C66 H51 SING N N 103 
HKW C66 C6  SING N N 104 
HKW C6  C8  SING N N 105 
HKW C8  C22 SING N N 106 
HKW C22 C37 SING N N 107 
HKW C6  H1  SING N N 108 
HKW C6  H52 SING N N 109 
HKW C8  H53 SING N N 110 
HKW C8  H54 SING N N 111 
HKW C22 H55 SING N N 112 
HKW C22 H56 SING N N 113 
# 
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 
HKW InChI            InChI                1.03  "InChI=1S/C42H54N6O5/c1-41(2)30-16-11-13-18-32(30)46(5)36(41)20-8-6-9-21-37-42(3,4)31-17-12-14-19-33(31)48(37)23-15-7-10-22-38(51)43-25-28-26-47(45-44-28)27-29-34(49)24-35(50)40(53)39(29)52/h6,8-9,11-14,16-21,26,29,34-35,39-40,49-50,52-53H,7,10,15,22-25,27H2,1-5H3/p+1/t29-,34-,35-,39+,40+/m0/s1" 
HKW InChIKey         InChI                1.03  PERJBOWNRMIYFC-ZXMFRAEJSA-O                                                                                                                                                                                                                                                                              
HKW SMILES_CANONICAL CACTVS               3.385 "CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C3=[N+](CCCCCC(=O)NCc4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C@@H]5O)nn4)c6ccccc6C3(C)C"                                                                                                                                                                                 
HKW SMILES           CACTVS               3.385 "CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCCC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)[CH]5O)nn4)c6ccccc6C3(C)C"                                                                                                                                                                                             
HKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(c2ccccc2[N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCc5cn(nn5)C[C@H]6[C@H](C[C@@H]([C@H]([C@@H]6O)O)O)O)C"                                                                                                                                                                                 
HKW SMILES           "OpenEye OEToolkits" 2.0.6 "CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCc5cn(nn5)CC6C(CC(C(C6O)O)O)O)C"                                                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           HKW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]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 
HKW "Create component"   2018-12-13 EBI  
HKW "Other modification" 2018-12-13 EBI  
HKW "Other modification" 2018-12-15 EBI  
HKW "Initial release"    2019-03-27 RCSB 
HKW "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HKW 
_pdbx_chem_comp_pcm.modified_residue_id                GLU 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C32 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
