data_6ON # _chem_comp.id 6ON _chem_comp.name ;2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C54 H66 Cl2 N10 O9 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-13 _chem_comp.pdbx_modified_date 2016-07-01 _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 1134.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ON _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 5JWM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6ON C10 C1 C 0 1 N N N -26.461 -4.437 -33.821 -4.374 2.224 0.202 C10 6ON 1 6ON O01 O1 O 0 1 N N N -22.899 2.365 -33.030 -11.470 -1.522 1.161 O01 6ON 2 6ON C02 C2 C 0 1 N N N -24.108 2.540 -33.137 -11.390 -0.434 0.630 C02 6ON 3 6ON N03 N1 N 0 1 N N N -24.820 2.047 -34.142 -10.460 -0.215 -0.321 N03 6ON 4 6ON C04 C3 C 0 1 N N N -24.207 1.331 -35.243 -9.545 -1.291 -0.712 C04 6ON 5 6ON C05 C4 C 0 1 N N N -24.177 -0.169 -35.001 -8.597 -0.783 -1.801 C05 6ON 6 6ON O06 O2 O 0 1 N N N -25.475 -0.601 -34.596 -7.764 0.246 -1.264 O06 6ON 7 6ON C07 C5 C 0 1 N N N -26.225 -1.263 -35.619 -6.836 0.792 -2.204 C07 6ON 8 6ON C08 C6 C 0 1 N N N -26.065 -2.776 -35.484 -6.000 1.878 -1.524 C08 6ON 9 6ON O09 O3 O 0 1 N N N -25.922 -3.142 -34.107 -5.198 1.290 -0.499 O09 6ON 10 6ON C11 C7 C 0 1 N N N -25.968 -4.946 -32.466 -3.563 1.488 1.270 C11 6ON 11 6ON O12 O4 O 0 1 N N N -24.540 -4.995 -32.449 -2.655 0.582 0.639 O12 6ON 12 6ON C13 C8 C 0 1 N N N -24.031 -5.688 -31.307 -1.845 -0.160 1.553 C13 6ON 13 6ON C14 C9 C 0 1 N N N -22.520 -5.490 -31.196 -0.917 -1.091 0.771 C14 6ON 14 6ON O15 O5 O 0 1 N N N -22.233 -4.138 -30.837 0.000 -0.312 -0.000 O15 6ON 15 6ON C16 C10 C 0 1 N N N -20.934 -3.663 -31.201 0.917 -1.090 -0.773 C16 6ON 16 6ON C17 C11 C 0 1 N N N -21.023 -2.227 -31.721 1.845 -0.157 -1.553 C17 6ON 17 6ON O18 O6 O 0 1 N N N -19.746 -1.779 -32.184 2.655 0.584 -0.638 O18 6ON 18 6ON C19 C12 C 0 1 N N N -19.026 -1.090 -31.163 3.563 1.490 -1.268 C19 6ON 19 6ON C20 C13 C 0 1 N N N -17.553 -0.925 -31.539 4.374 2.225 -0.199 C20 6ON 20 6ON O21 O7 O 0 1 N N N -16.692 -1.208 -30.427 5.198 1.290 0.501 O21 6ON 21 6ON C22 C14 C 0 1 N N N -16.896 -0.397 -29.261 6.000 1.877 1.527 C22 6ON 22 6ON C23 C15 C 0 1 N N N -17.487 -1.236 -28.126 6.836 0.790 2.205 C23 6ON 23 6ON O24 O8 O 0 1 N N N -17.315 -2.629 -28.407 7.764 0.245 1.264 O24 6ON 24 6ON C25 C16 C 0 1 N N N -18.489 -3.426 -28.185 8.598 -0.784 1.799 C25 6ON 25 6ON C26 C17 C 0 1 N N N -18.355 -4.784 -28.885 9.546 -1.290 0.710 C26 6ON 26 6ON N27 N2 N 0 1 N N N -17.497 -5.682 -28.136 10.460 -0.214 0.320 N27 6ON 27 6ON C28 C18 C 0 1 N N N -17.871 -6.173 -26.974 11.390 -0.432 -0.631 C28 6ON 28 6ON C29 C19 C 0 1 N N N -16.850 -7.047 -26.272 12.331 0.675 -1.032 C29 6ON 29 6ON C30 C20 C 0 1 N N S -17.094 -6.981 -24.769 13.279 0.169 -2.121 C30 6ON 30 6ON C31 C21 C 0 1 Y N N -16.210 -7.894 -24.033 14.143 1.304 -2.604 C31 6ON 31 6ON N32 N3 N 0 1 Y N N -15.194 -8.620 -24.542 14.224 1.789 -3.810 N32 6ON 32 6ON N33 N4 N 0 1 Y N N -14.626 -9.321 -23.459 15.083 2.750 -3.835 N33 6ON 33 6ON C34 C22 C 0 1 Y N N -15.304 -8.999 -22.332 15.589 2.927 -2.641 C34 6ON 34 6ON C35 C23 C 0 1 N N N -15.024 -9.517 -20.959 16.627 3.946 -2.247 C35 6ON 35 6ON N36 N5 N 0 1 Y N N -16.231 -8.129 -22.724 14.999 2.018 -1.828 N36 6ON 36 6ON N37 N6 N 0 1 N N N -16.788 -5.616 -24.335 14.134 -0.887 -1.574 N37 6ON 37 6ON C38 C24 C 0 1 N N N -17.098 -5.263 -23.154 14.898 -0.698 -0.547 C38 6ON 38 6ON C39 C25 C 0 1 Y N N -16.817 -3.873 -22.691 15.633 -1.876 -0.030 C39 6ON 39 6ON C40 C26 C 0 1 Y N N -17.041 -2.834 -23.584 15.079 -3.151 -0.142 C40 6ON 40 6ON C41 C27 C 0 1 Y N N -16.775 -1.535 -23.195 15.768 -4.245 0.341 C41 6ON 41 6ON C42 C28 C 0 1 Y N N -16.312 -1.300 -21.914 17.007 -4.078 0.937 C42 6ON 42 6ON CL CL1 CL 0 0 N N N -15.995 0.372 -21.425 17.868 -5.458 1.543 CL 6ON 43 6ON C44 C29 C 0 1 Y N N -16.095 -2.323 -21.007 17.562 -2.814 1.050 C44 6ON 44 6ON C45 C30 C 0 1 Y N N -16.349 -3.630 -21.397 16.884 -1.715 0.565 C45 6ON 45 6ON C46 C31 C 0 1 Y N N -17.679 -6.181 -22.136 15.105 0.583 0.158 C46 6ON 46 6ON C47 C32 C 0 1 Y N N -17.169 -7.553 -21.940 15.183 1.815 -0.458 C47 6ON 47 6ON S48 S1 S 0 1 Y N N -18.044 -8.301 -20.648 15.532 3.042 0.674 S48 6ON 48 6ON C49 C33 C 0 1 Y N N -19.022 -6.924 -20.293 15.498 1.920 2.021 C49 6ON 49 6ON C50 C34 C 0 1 N N N -20.013 -7.058 -19.174 15.708 2.305 3.463 C50 6ON 50 6ON C51 C35 C 0 1 Y N N -18.695 -5.810 -21.204 15.262 0.690 1.598 C51 6ON 51 6ON C52 C36 C 0 1 N N N -19.447 -4.514 -21.105 15.166 -0.494 2.526 C52 6ON 52 6ON O53 O9 O 0 1 N N N -18.961 -5.912 -26.488 11.470 -1.519 -1.163 O53 6ON 53 6ON C54 C37 C 0 1 N N N -24.864 3.374 -32.122 -12.331 0.672 1.033 C54 6ON 54 6ON C55 C38 C 0 1 N N S -24.062 3.368 -30.826 -13.279 0.164 2.121 C55 6ON 55 6ON C56 C39 C 0 1 Y N N -24.663 4.249 -29.804 -14.143 1.298 2.605 C56 6ON 56 6ON N57 N7 N 0 1 Y N N -25.802 4.980 -29.914 -14.225 1.781 3.812 N57 6ON 57 6ON N58 N8 N 0 1 Y N N -25.980 5.648 -28.687 -15.084 2.741 3.839 N58 6ON 58 6ON C59 C40 C 0 1 Y N N -24.953 5.317 -27.872 -15.590 2.921 2.645 C59 6ON 59 6ON C60 C41 C 0 1 N N N -24.750 5.816 -26.474 -16.629 3.940 2.252 C60 6ON 60 6ON N61 N9 N 0 1 Y N N -24.195 4.471 -28.564 -14.999 2.014 1.830 N61 6ON 61 6ON N62 N10 N 0 1 N N N -24.156 2.026 -30.286 -14.134 -0.891 1.572 N62 6ON 62 6ON C63 C42 C 0 1 N N N -23.431 1.649 -29.322 -14.898 -0.701 0.545 C63 6ON 63 6ON C64 C43 C 0 1 Y N N -23.671 0.283 -28.783 -15.634 -1.878 0.027 C64 6ON 64 6ON C65 C44 C 0 1 Y N N -23.656 0.103 -27.399 -15.071 -3.151 0.119 C65 6ON 65 6ON C66 C45 C 0 1 Y N N -23.920 -1.153 -26.861 -15.760 -4.244 -0.364 C66 6ON 66 6ON C67 C46 C 0 1 Y N N -24.236 -2.188 -27.716 -17.008 -4.078 -0.941 C67 6ON 67 6ON CL2 CL2 CL 0 0 N N N -24.623 -3.770 -27.031 -17.869 -5.458 -1.549 CL2 6ON 68 6ON C69 C47 C 0 1 Y N N -24.275 -2.017 -29.087 -17.571 -2.817 -1.035 C69 6ON 69 6ON C70 C48 C 0 1 Y N N -24.005 -0.767 -29.631 -16.893 -1.718 -0.550 C70 6ON 70 6ON C71 C49 C 0 1 Y N N -22.551 2.559 -28.557 -15.105 0.581 -0.157 C71 6ON 71 6ON C72 C50 C 0 1 Y N N -23.031 3.904 -28.143 -15.182 1.812 0.460 C72 6ON 72 6ON S73 S2 S 0 1 Y N N -21.781 4.666 -27.211 -15.531 3.041 -0.671 S73 6ON 73 6ON C74 C51 C 0 1 Y N N -20.688 3.314 -27.245 -15.497 1.921 -2.019 C74 6ON 74 6ON C75 C52 C 0 1 N N N -19.368 3.460 -26.519 -15.706 2.309 -3.460 C75 6ON 75 6ON C76 C53 C 0 1 Y N N -21.280 2.198 -28.032 -15.262 0.690 -1.597 C76 6ON 76 6ON C77 C54 C 0 1 N N N -20.538 0.907 -28.243 -15.166 -0.493 -2.526 C77 6ON 77 6ON H101 H1 H 0 0 N N N -27.559 -4.374 -33.804 -3.695 2.708 -0.500 H101 6ON 78 6ON H102 H2 H 0 0 N N N -26.146 -5.140 -34.606 -5.003 2.977 0.678 H102 6ON 79 6ON H031 H3 H 0 0 N N N -25.812 2.174 -34.140 -10.396 0.654 -0.746 H031 6ON 80 6ON H042 H4 H 0 0 N N N -23.175 1.691 -35.370 -8.966 -1.609 0.155 H042 6ON 81 6ON H041 H5 H 0 0 N N N -24.781 1.531 -36.160 -10.119 -2.135 -1.095 H041 6ON 82 6ON H051 H6 H 0 0 N N N -23.889 -0.686 -35.928 -7.977 -1.606 -2.155 H051 6ON 83 6ON H052 H7 H 0 0 N N N -23.448 -0.400 -34.210 -9.179 -0.383 -2.631 H052 6ON 84 6ON H072 H8 H 0 0 N N N -25.857 -0.944 -36.605 -6.179 0.001 -2.567 H072 6ON 85 6ON H071 H9 H 0 0 N N N -27.288 -0.998 -35.521 -7.381 1.224 -3.043 H071 6ON 86 6ON H082 H10 H 0 0 N N N -26.953 -3.273 -35.901 -5.355 2.355 -2.262 H082 6ON 87 6ON H081 H11 H 0 0 N N N -25.171 -3.097 -36.039 -6.663 2.624 -1.084 H081 6ON 88 6ON H112 H12 H 0 0 N N N -26.318 -4.268 -31.674 -3.003 2.210 1.863 H112 6ON 89 6ON H111 H13 H 0 0 N N N -26.369 -5.955 -32.289 -4.239 0.931 1.919 H111 6ON 90 6ON H132 H14 H 0 0 N N N -24.516 -5.298 -30.400 -1.249 0.529 2.152 H132 6ON 91 6ON H131 H15 H 0 0 N N N -24.250 -6.761 -31.407 -2.485 -0.751 2.208 H131 6ON 92 6ON H141 H16 H 0 0 N N N -22.119 -6.165 -30.426 -0.363 -1.720 1.467 H141 6ON 93 6ON H142 H17 H 0 0 N N N -22.050 -5.718 -32.164 -1.509 -1.720 0.105 H142 6ON 94 6ON H161 H18 H 0 0 N N N -20.518 -4.309 -31.988 1.509 -1.719 -0.108 H161 6ON 95 6ON H162 H19 H 0 0 N N N -20.277 -3.690 -30.319 0.363 -1.718 -1.470 H162 6ON 96 6ON H172 H20 H 0 0 N N N -21.364 -1.569 -30.908 2.485 -0.747 -2.209 H172 6ON 97 6ON H171 H21 H 0 0 N N N -21.743 -2.187 -32.552 1.249 0.532 -2.151 H171 6ON 98 6ON H191 H22 H 0 0 N N N -19.473 -0.095 -31.018 4.239 0.934 -1.918 H191 6ON 99 6ON H192 H23 H 0 0 N N N -19.095 -1.663 -30.227 3.002 2.213 -1.860 H192 6ON 100 6ON H201 H24 H 0 0 N N N -17.314 -1.616 -32.361 5.002 2.978 -0.674 H201 6ON 101 6ON H202 H25 H 0 0 N N N -17.382 0.110 -31.869 3.695 2.708 0.503 H202 6ON 102 6ON H222 H26 H 0 0 N N N -15.932 0.023 -28.938 6.662 2.623 1.088 H222 6ON 103 6ON H221 H27 H 0 0 N N N -17.589 0.422 -29.505 5.355 2.353 2.265 H221 6ON 104 6ON H232 H28 H 0 0 N N N -16.975 -0.988 -27.185 7.381 1.221 3.045 H232 6ON 105 6ON H231 H29 H 0 0 N N N -18.560 -1.014 -28.029 6.179 -0.001 2.566 H231 6ON 106 6ON H252 H30 H 0 0 N N N -19.367 -2.897 -28.585 9.179 -0.386 2.631 H252 6ON 107 6ON H251 H31 H 0 0 N N N -18.619 -3.587 -27.105 7.977 -1.608 2.152 H251 6ON 108 6ON H262 H32 H 0 0 N N N -19.352 -5.238 -28.980 10.120 -2.135 1.092 H262 6ON 109 6ON H261 H33 H 0 0 N N N -17.925 -4.630 -29.886 8.966 -1.607 -0.157 H261 6ON 110 6ON H271 H34 H 0 0 N N N -16.604 -5.933 -28.510 10.396 0.655 0.746 H271 6ON 111 6ON H291 H35 H 0 0 N N N -16.953 -8.086 -26.618 11.757 1.519 -1.413 H291 6ON 112 6ON H292 H36 H 0 0 N N N -15.836 -6.685 -26.498 12.910 0.992 -0.165 H292 6ON 113 6ON H301 H37 H 0 0 N N N -18.147 -7.220 -24.559 12.698 -0.228 -2.954 H301 6ON 114 6ON H353 H38 H 0 0 N N N -14.171 -10.211 -20.995 16.133 4.867 -1.937 H353 6ON 115 6ON H351 H39 H 0 0 N N N -14.784 -8.676 -20.292 17.222 3.558 -1.420 H351 6ON 116 6ON H352 H40 H 0 0 N N N -15.911 -10.045 -20.579 17.276 4.151 -3.098 H352 6ON 117 6ON H401 H41 H 0 0 N N N -17.420 -3.039 -24.574 14.113 -3.282 -0.605 H401 6ON 118 6ON H411 H42 H 0 0 N N N -16.927 -0.715 -23.882 15.340 -5.232 0.255 H411 6ON 119 6ON H441 H43 H 0 0 N N N -15.734 -2.107 -20.012 18.528 -2.690 1.516 H441 6ON 120 6ON H451 H44 H 0 0 N N N -16.187 -4.448 -20.710 17.320 -0.730 0.650 H451 6ON 121 6ON H503 H45 H 0 0 N N N -19.946 -8.068 -18.743 15.882 3.379 3.530 H503 6ON 122 6ON H502 H46 H 0 0 N N N -19.791 -6.313 -18.396 14.823 2.044 4.041 H502 6ON 123 6ON H501 H47 H 0 0 N N N -21.029 -6.891 -19.562 16.572 1.772 3.859 H501 6ON 124 6ON H521 H48 H 0 0 N N N -20.340 -4.558 -21.746 16.165 -0.885 2.720 H521 6ON 125 6ON H522 H49 H 0 0 N N N -19.753 -4.346 -20.062 14.708 -0.184 3.464 H522 6ON 126 6ON H523 H50 H 0 0 N N N -18.799 -3.688 -21.435 14.557 -1.270 2.062 H523 6ON 127 6ON H542 H51 H 0 0 N N N -24.972 4.405 -32.491 -11.757 1.516 1.415 H542 6ON 128 6ON H541 H52 H 0 0 N N N -25.860 2.940 -31.948 -12.910 0.990 0.166 H541 6ON 129 6ON H551 H53 H 0 0 N N N -23.017 3.649 -31.023 -12.698 -0.234 2.953 H551 6ON 130 6ON H603 H54 H 0 0 N N N -25.569 6.499 -26.205 -16.135 4.862 1.945 H603 6ON 131 6ON H601 H55 H 0 0 N N N -24.740 4.964 -25.778 -17.223 3.552 1.425 H601 6ON 132 6ON H602 H56 H 0 0 N N N -23.791 6.351 -26.411 -17.279 4.142 3.103 H602 6ON 133 6ON H651 H57 H 0 0 N N N -23.440 0.937 -26.747 -14.097 -3.281 0.568 H651 6ON 134 6ON H661 H58 H 0 0 N N N -23.878 -1.314 -25.794 -15.325 -5.230 -0.293 H661 6ON 135 6ON H691 H59 H 0 0 N N N -24.514 -2.850 -29.732 -18.545 -2.694 -1.486 H691 6ON 136 6ON H701 H60 H 0 0 N N N -24.054 -0.613 -30.699 -17.334 -0.735 -0.623 H701 6ON 137 6ON H752 H61 H 0 0 N N N -19.310 4.458 -26.060 -15.879 3.383 -3.526 H752 6ON 138 6ON H751 H62 H 0 0 N N N -19.293 2.691 -25.736 -14.820 2.047 -4.038 H751 6ON 139 6ON H753 H63 H 0 0 N N N -18.541 3.337 -27.234 -16.570 1.776 -3.858 H753 6ON 140 6ON H773 H64 H 0 0 N N N -19.917 0.984 -29.147 -16.157 -0.925 -2.668 H773 6ON 141 6ON H771 H65 H 0 0 N N N -19.895 0.707 -27.373 -14.771 -0.168 -3.489 H771 6ON 142 6ON H772 H66 H 0 0 N N N -21.259 0.085 -28.363 -14.502 -1.241 -2.094 H772 6ON 143 # 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 6ON C07 C08 SING N N 1 6ON C07 O06 SING N N 2 6ON C08 O09 SING N N 3 6ON C04 C05 SING N N 4 6ON C04 N03 SING N N 5 6ON C05 O06 SING N N 6 6ON N03 C02 SING N N 7 6ON O09 C10 SING N N 8 6ON C10 C11 SING N N 9 6ON C02 O01 DOUB N N 10 6ON C02 C54 SING N N 11 6ON C11 O12 SING N N 12 6ON O12 C13 SING N N 13 6ON O18 C17 SING N N 14 6ON O18 C19 SING N N 15 6ON C54 C55 SING N N 16 6ON C17 C16 SING N N 17 6ON C20 C19 SING N N 18 6ON C20 O21 SING N N 19 6ON C13 C14 SING N N 20 6ON C16 O15 SING N N 21 6ON C14 O15 SING N N 22 6ON C55 N62 SING N N 23 6ON C55 C56 SING N N 24 6ON O21 C22 SING N N 25 6ON N62 C63 DOUB N N 26 6ON N57 C56 DOUB Y N 27 6ON N57 N58 SING Y N 28 6ON C56 N61 SING Y N 29 6ON C70 C69 DOUB Y N 30 6ON C70 C64 SING Y N 31 6ON C63 C64 SING N N 32 6ON C63 C71 SING N N 33 6ON C22 C23 SING N N 34 6ON C69 C67 SING Y N 35 6ON C26 C25 SING N N 36 6ON C26 N27 SING N N 37 6ON C64 C65 DOUB Y N 38 6ON N58 C59 DOUB Y N 39 6ON N61 C72 SING N N 40 6ON N61 C59 SING Y N 41 6ON C71 C72 DOUB Y N 42 6ON C71 C76 SING Y N 43 6ON O24 C25 SING N N 44 6ON O24 C23 SING N N 45 6ON C77 C76 SING N N 46 6ON C72 S73 SING Y N 47 6ON N27 C28 SING N N 48 6ON C76 C74 DOUB Y N 49 6ON C59 C60 SING N N 50 6ON C67 CL2 SING N N 51 6ON C67 C66 DOUB Y N 52 6ON C65 C66 SING Y N 53 6ON C74 S73 SING Y N 54 6ON C74 C75 SING N N 55 6ON C28 O53 DOUB N N 56 6ON C28 C29 SING N N 57 6ON C29 C30 SING N N 58 6ON C30 N37 SING N N 59 6ON C30 C31 SING N N 60 6ON N32 C31 DOUB Y N 61 6ON N32 N33 SING Y N 62 6ON N37 C38 DOUB N N 63 6ON C31 N36 SING Y N 64 6ON C40 C41 DOUB Y N 65 6ON C40 C39 SING Y N 66 6ON N33 C34 DOUB Y N 67 6ON C41 C42 SING Y N 68 6ON C38 C39 SING N N 69 6ON C38 C46 SING N N 70 6ON N36 C34 SING Y N 71 6ON N36 C47 SING N N 72 6ON C39 C45 DOUB Y N 73 6ON C34 C35 SING N N 74 6ON C46 C47 DOUB Y N 75 6ON C46 C51 SING Y N 76 6ON C47 S48 SING Y N 77 6ON C42 CL SING N N 78 6ON C42 C44 DOUB Y N 79 6ON C45 C44 SING Y N 80 6ON C51 C52 SING N N 81 6ON C51 C49 DOUB Y N 82 6ON S48 C49 SING Y N 83 6ON C49 C50 SING N N 84 6ON C10 H101 SING N N 85 6ON C10 H102 SING N N 86 6ON N03 H031 SING N N 87 6ON C04 H042 SING N N 88 6ON C04 H041 SING N N 89 6ON C05 H051 SING N N 90 6ON C05 H052 SING N N 91 6ON C07 H072 SING N N 92 6ON C07 H071 SING N N 93 6ON C08 H082 SING N N 94 6ON C08 H081 SING N N 95 6ON C11 H112 SING N N 96 6ON C11 H111 SING N N 97 6ON C13 H132 SING N N 98 6ON C13 H131 SING N N 99 6ON C14 H141 SING N N 100 6ON C14 H142 SING N N 101 6ON C16 H161 SING N N 102 6ON C16 H162 SING N N 103 6ON C17 H172 SING N N 104 6ON C17 H171 SING N N 105 6ON C19 H191 SING N N 106 6ON C19 H192 SING N N 107 6ON C20 H201 SING N N 108 6ON C20 H202 SING N N 109 6ON C22 H222 SING N N 110 6ON C22 H221 SING N N 111 6ON C23 H232 SING N N 112 6ON C23 H231 SING N N 113 6ON C25 H252 SING N N 114 6ON C25 H251 SING N N 115 6ON C26 H262 SING N N 116 6ON C26 H261 SING N N 117 6ON N27 H271 SING N N 118 6ON C29 H291 SING N N 119 6ON C29 H292 SING N N 120 6ON C30 H301 SING N N 121 6ON C35 H353 SING N N 122 6ON C35 H351 SING N N 123 6ON C35 H352 SING N N 124 6ON C40 H401 SING N N 125 6ON C41 H411 SING N N 126 6ON C44 H441 SING N N 127 6ON C45 H451 SING N N 128 6ON C50 H503 SING N N 129 6ON C50 H502 SING N N 130 6ON C50 H501 SING N N 131 6ON C52 H521 SING N N 132 6ON C52 H522 SING N N 133 6ON C52 H523 SING N N 134 6ON C54 H542 SING N N 135 6ON C54 H541 SING N N 136 6ON C55 H551 SING N N 137 6ON C60 H603 SING N N 138 6ON C60 H601 SING N N 139 6ON C60 H602 SING N N 140 6ON C65 H651 SING N N 141 6ON C66 H661 SING N N 142 6ON C69 H691 SING N N 143 6ON C70 H701 SING N N 144 6ON C75 H752 SING N N 145 6ON C75 H751 SING N N 146 6ON C75 H753 SING N N 147 6ON C77 H773 SING N N 148 6ON C77 H771 SING N N 149 6ON C77 H772 SING N N 150 # 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 6ON InChI InChI 1.03 ;InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m0/s1 ; 6ON InChIKey InChI 1.03 JNSLBXJNVHYNNW-CXNSMIOJSA-N 6ON SMILES_CANONICAL CACTVS 3.385 "Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C" 6ON SMILES CACTVS 3.385 "Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C" 6ON SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C" 6ON SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C" # 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 6ON "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 ;2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ON "Create component" 2016-05-13 RCSB 6ON "Modify formula" 2016-06-21 RCSB 6ON "Initial release" 2016-07-06 RCSB #