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 2019-03-22 _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 # # 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 HKW C1 C1 C 0 1 Y 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 -49.518 -31.407 10.610 -4.892 5.014 -0.226 C2 HKW 2 HKW C3 C3 C 0 1 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 -50.753 -31.942 8.764 -4.637 2.728 0.356 C4 HKW 4 HKW C5 C5 C 0 1 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 -51.057 -29.615 9.792 -6.894 3.780 0.627 C7 HKW 6 HKW C9 C7 C 0 1 Y 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 -48.617 -33.079 12.671 -3.045 7.046 0.070 C10 HKW 8 HKW C11 C9 C 0 1 Y 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 -48.755 -30.849 11.645 -5.214 6.289 -0.621 C12 HKW 10 HKW C13 C11 C 0 1 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 -51.765 -30.754 6.790 -6.046 0.790 0.283 C14 HKW 12 HKW C15 C13 C 0 1 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 -52.883 -29.551 5.018 -7.490 -1.122 0.314 C16 HKW 14 HKW C17 C15 C 0 1 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 -54.287 -28.161 3.271 -8.925 -3.033 0.349 C18 HKW 16 HKW C19 C17 C 0 1 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 -54.563 -25.990 2.710 -11.166 -3.431 -0.370 C20 HKW 18 HKW N1 N1 N 1 1 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 -55.415 -26.866 1.853 -10.605 -4.576 0.181 C21 HKW 20 HKW N22 N2 N 0 1 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 -54.603 -24.604 2.506 -12.457 -3.440 -0.850 C23 HKW 22 HKW C24 C21 C 0 1 Y 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 -56.234 -24.906 0.712 -12.662 -5.746 -0.239 C25 HKW 24 HKW C26 C23 C 0 1 Y 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 -55.868 -29.302 1.609 -8.427 -5.330 1.211 C27 HKW 26 HKW C28 C25 C 0 1 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 -52.263 -26.712 3.346 -9.747 -1.859 -1.700 C29 HKW 28 HKW C31 C28 C 0 1 N N S -42.805 -41.722 4.928 11.536 -0.659 0.732 C31 HKW 29 HKW C32 C29 C 0 1 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 -40.890 -40.166 4.810 13.798 -1.648 0.345 C33 HKW 31 HKW C34 C31 C 0 1 N N R -40.278 -40.760 6.099 13.189 -2.658 -0.630 C34 HKW 32 HKW C35 C32 C 0 1 N N R -41.394 -41.335 6.992 11.747 -2.960 -0.217 C35 HKW 33 HKW C36 C33 C 0 1 N N S -42.267 -42.360 6.222 10.928 -1.668 -0.243 C36 HKW 34 HKW O37 O1 O 0 1 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 -39.898 -39.540 3.979 15.144 -1.365 -0.040 O39 HKW 36 HKW O50 O3 O 0 1 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 -40.817 -41.919 8.175 11.179 -3.904 -1.127 O51 HKW 38 HKW C52 C34 C 0 1 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 -44.223 -42.154 7.749 8.674 -0.760 0.031 N53 HKW 40 HKW N54 N4 N 0 1 Y 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 -44.716 -40.958 9.566 8.013 1.233 0.249 N55 HKW 42 HKW C56 C35 C 0 1 Y 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 -45.383 -41.545 7.506 7.537 -0.647 -0.695 C57 HKW 44 HKW C63 C37 C 0 1 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 -46.866 -38.574 8.158 4.786 1.201 -0.195 N24 HKW 46 HKW C65 C38 C 0 1 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 -47.344 -36.184 8.000 2.443 1.646 0.462 C66 HKW 48 HKW O67 O5 O 0 1 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 -48.436 -29.418 9.018 -6.682 4.032 -2.095 H2 HKW 50 HKW H3 H3 H 0 1 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 -49.289 -30.007 7.551 -6.472 2.317 -1.667 H4 HKW 52 HKW H5 H5 H 0 1 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 -50.515 -28.843 10.359 -7.401 2.815 0.623 H6 HKW 54 HKW H7 H7 H 0 1 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 -49.595 -34.727 11.673 -1.739 5.574 0.893 H8 HKW 56 HKW H9 H9 H 0 1 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 -47.726 -31.282 13.483 -4.541 8.315 -0.783 H10 HKW 58 HKW H11 H11 H 0 1 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 -52.038 -32.784 7.137 -4.032 0.746 0.952 H12 HKW 60 HKW H13 H13 H 0 1 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 -53.039 -31.652 5.218 -5.505 -1.146 1.063 H14 HKW 62 HKW H15 H15 H 0 1 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 -54.193 -30.371 3.463 -6.950 -3.062 1.095 H16 HKW 64 HKW H17 H17 H 0 1 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 -55.457 -23.012 1.364 -14.222 -4.609 -1.161 H18 HKW 66 HKW H19 H19 H 0 1 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 -56.850 -26.909 0.247 -10.948 -6.640 0.665 H20 HKW 68 HKW H21 H21 H 0 1 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 -56.957 -29.200 1.729 -7.538 -5.471 0.596 H22 HKW 70 HKW H23 H23 H 0 1 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 -53.476 -27.073 5.815 -9.790 -0.460 0.684 H24 HKW 72 HKW H25 H25 H 0 1 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 -55.154 -26.645 5.336 -10.893 -1.560 1.547 H26 HKW 74 HKW H27 H27 H 0 1 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 -52.093 -27.098 2.330 -10.611 -1.371 -2.150 H28 HKW 76 HKW H29 H29 H 0 1 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 -51.673 -34.374 8.157 -2.084 3.342 2.130 H30 HKW 78 HKW H31 H31 H 0 1 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 -43.415 -42.456 4.382 10.952 0.262 0.714 H33 HKW 80 HKW H34 H34 H 0 1 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 -41.016 -42.063 3.775 13.412 0.363 1.014 H35 HKW 82 HKW H36 H36 H 0 1 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 -39.599 -41.579 5.817 13.199 -2.242 -1.637 H37 HKW 84 HKW H38 H38 H 0 1 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 -41.576 -43.153 5.899 10.938 -1.252 -1.250 H39 HKW 86 HKW H40 H40 H 0 1 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 -39.426 -38.889 4.484 15.594 -0.731 0.535 H41 HKW 88 HKW H42 H42 H 0 1 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 -41.508 -42.273 8.723 11.649 -4.748 -1.163 H43 HKW 90 HKW H44 H44 H 0 1 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 -42.909 -43.766 7.715 9.467 -2.303 1.208 H45 HKW 92 HKW H46 H46 H 0 1 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 -46.996 -39.696 9.917 6.101 2.297 -1.407 H47 HKW 94 HKW H48 H48 H 0 1 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 -46.773 -38.557 7.162 4.922 0.800 0.678 H49 HKW 96 HKW H50 H50 H 0 1 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 -48.135 -35.632 8.529 2.718 2.191 1.365 H51 HKW 98 HKW C6 C42 C 0 1 N N N ? ? ? 1.197 2.281 -0.158 C6 HKW 99 HKW C8 C40 C 0 1 N N N ? ? ? 0.042 2.221 0.844 C8 HKW 100 HKW C22 C41 C 0 1 N N N ? ? ? -1.204 2.856 0.225 C22 HKW 101 HKW C37 C60 C 0 1 N N N ? ? ? -2.359 2.797 1.227 C37 HKW 102 HKW H1 H1 H 0 1 N N N ? ? ? 1.406 3.320 -0.410 H1 HKW 103 HKW H52 H52 H 0 1 N N N ? ? ? 0.922 1.736 -1.061 H52 HKW 104 HKW H53 H53 H 0 1 N N N ? ? ? -0.167 1.182 1.097 H53 HKW 105 HKW H54 H54 H 0 1 N N N ? ? ? 0.317 2.766 1.747 H54 HKW 106 HKW H55 H55 H 0 1 N N N ? ? ? -0.995 3.896 -0.028 H55 HKW 107 HKW H56 H56 H 0 1 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 ##