data_6PJ # _chem_comp.id 6PJ _chem_comp.name CY5.5-PEG2 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H65 N3 O16 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-03 _chem_comp.pdbx_modified_date 2016-09-09 _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 1092.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PJ _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 5L79 _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 6PJ N2 N1 N 0 1 N N N -5.582 24.949 11.793 3.468 -4.463 0.631 N2 6PJ 1 6PJ C2 C1 C 0 1 Y N N -10.894 25.283 22.683 -9.895 -1.507 -0.374 C2 6PJ 2 6PJ O2 O1 O 0 1 N N N -9.276 26.492 24.127 -11.049 -3.740 -0.842 O2 6PJ 3 6PJ N3 N2 N 0 1 N N N -7.483 23.190 18.891 -4.798 -0.450 -2.383 N3 6PJ 4 6PJ C1 C2 C 0 1 Y N N -9.992 24.756 21.757 -8.630 -1.275 -0.939 C1 6PJ 5 6PJ O7 O2 O 0 1 N N N -6.861 25.296 10.008 2.854 -3.346 2.447 O7 6PJ 6 6PJ C22 C3 C 0 1 N N N -6.365 24.534 10.812 3.150 -3.320 1.271 C22 6PJ 7 6PJ C23 C4 C 0 1 N N N -5.305 26.356 11.987 3.456 -5.736 1.356 C23 6PJ 8 6PJ C24 C5 C 0 1 N N N -4.425 26.572 13.209 3.845 -6.869 0.404 C24 6PJ 9 6PJ C25 C6 C 0 1 N N N -3.975 28.019 13.332 3.833 -8.198 1.161 C25 6PJ 10 6PJ O8 O3 O 0 1 N N N -3.067 28.106 14.425 4.196 -9.257 0.272 O8 6PJ 11 6PJ C26 C7 C 0 1 N N N -2.717 29.451 14.739 4.215 -10.548 0.883 C26 6PJ 12 6PJ C27 C8 C 0 1 N N N -1.350 29.455 15.408 4.615 -11.598 -0.156 C27 6PJ 13 6PJ O9 O4 O 0 1 N N N -0.437 28.747 14.575 5.958 -11.361 -0.580 O9 6PJ 14 6PJ C28 C9 C 0 1 N N N 0.919 29.078 14.859 6.433 -12.291 -1.556 C28 6PJ 15 6PJ C29 C10 C 0 1 N N N 1.827 28.257 13.954 7.873 -11.942 -1.935 C29 6PJ 16 6PJ O10 O5 O 0 1 N N N 3.144 28.802 13.968 8.721 -12.121 -0.798 O10 6PJ 17 6PJ C30 C11 C 0 1 N N N 3.935 28.271 12.909 10.096 -11.821 -1.046 C30 6PJ 18 6PJ C31 C12 C 0 1 N N N 5.110 29.198 12.634 10.906 -12.047 0.233 C31 6PJ 19 6PJ C32 C13 C 0 1 N N N 5.628 29.003 11.226 12.378 -11.726 -0.032 C32 6PJ 20 6PJ C21 C14 C 0 1 N N N -6.611 23.054 10.745 3.163 -2.011 0.525 C21 6PJ 21 6PJ C20 C15 C 0 1 N N N -6.302 22.551 9.341 2.767 -0.879 1.475 C20 6PJ 22 6PJ C19 C16 C 0 1 N N N -6.130 21.038 9.303 2.780 0.451 0.718 C19 6PJ 23 6PJ C18 C17 C 0 1 N N N -7.187 20.327 10.161 2.384 1.582 1.668 C18 6PJ 24 6PJ N1 N3 N 0 1 N N N -8.531 20.906 10.016 2.384 2.854 0.940 N1 6PJ 25 6PJ C33 C18 C 0 1 Y N N -9.206 20.893 8.834 3.463 3.737 0.907 C33 6PJ 26 6PJ C42 C19 C 0 1 Y N N -10.443 21.488 9.022 3.160 4.842 0.141 C42 6PJ 27 6PJ C41 C20 C 0 1 Y N N -11.368 21.638 7.986 4.101 5.865 -0.031 C41 6PJ 28 6PJ C40 C21 C 0 1 Y N N -12.610 22.233 8.208 3.813 7.001 -0.808 C40 6PJ 29 6PJ C39 C22 C 0 1 Y N N -13.518 22.387 7.159 4.753 7.975 -0.952 C39 6PJ 30 6PJ S4 S1 S 0 1 N N N -14.956 23.062 7.391 4.387 9.397 -1.926 S4 6PJ 31 6PJ O16 O6 O 0 1 N N N -15.165 23.427 8.960 3.775 10.435 -0.997 O16 6PJ 32 6PJ O15 O7 O 0 1 N N N -16.098 21.992 6.961 5.636 9.925 -2.351 O15 6PJ 33 6PJ O14 O8 O 0 1 N N N -15.151 24.388 6.464 3.359 9.011 -2.829 O14 6PJ 34 6PJ C38 C23 C 0 1 Y N N -13.174 21.920 5.894 6.000 7.864 -0.340 C38 6PJ 35 6PJ C37 C24 C 0 1 Y N N -11.943 21.315 5.659 6.315 6.779 0.419 C37 6PJ 36 6PJ S3 S2 S 0 1 N N N -11.597 20.819 4.177 7.898 6.662 1.183 S3 6PJ 37 6PJ O13 O9 O 0 1 N N N -12.904 20.920 3.217 8.236 5.282 1.197 O13 6PJ 38 6PJ O12 O10 O 0 1 N N N -10.458 21.800 3.557 8.712 7.655 0.573 O12 6PJ 39 6PJ O11 O11 O 0 1 N N N -11.063 19.278 4.200 7.729 7.078 2.637 O11 6PJ 40 6PJ C36 C25 C 0 1 Y N N -11.035 21.181 6.712 5.370 5.754 0.591 C36 6PJ 41 6PJ C35 C26 C 0 1 Y N N -9.790 20.589 6.510 5.658 4.618 1.367 C35 6PJ 42 6PJ C34 C27 C 0 1 Y N N -8.881 20.446 7.559 4.727 3.642 1.518 C34 6PJ 43 6PJ C43 C28 C 0 1 N N N -10.655 21.924 10.423 1.750 4.657 -0.372 C43 6PJ 44 6PJ C44 C29 C 0 1 N N N -10.780 23.436 10.518 0.843 5.779 0.138 C44 6PJ 45 6PJ C45 C30 C 0 1 N N N -11.804 21.166 11.073 1.738 4.613 -1.901 C45 6PJ 46 6PJ C17 C31 C 0 1 N N N -9.338 21.476 10.965 1.321 3.322 0.198 C17 6PJ 47 6PJ C16 C32 C 0 1 N N N -9.066 21.716 12.429 0.138 2.715 0.019 C16 6PJ 48 6PJ C15 C33 C 0 1 N N N -7.827 21.346 13.100 -0.051 1.330 0.463 C15 6PJ 49 6PJ C14 C34 C 0 1 N N N -7.557 21.603 14.389 -1.260 0.776 0.420 C14 6PJ 50 6PJ C13 C35 C 0 1 N N N -8.405 22.246 15.405 -2.406 1.517 -0.219 C13 6PJ 51 6PJ C12 C36 C 0 1 N N N -7.795 22.472 16.576 -2.928 0.724 -1.390 C12 6PJ 52 6PJ C11 C37 C 0 1 N N N -8.319 23.064 17.848 -4.161 0.255 -1.372 C11 6PJ 53 6PJ C8 C38 C 0 1 N N N -9.729 23.478 18.152 -5.163 0.378 -0.244 C8 6PJ 54 6PJ C10 C39 C 0 1 N N N -10.675 22.289 18.083 -5.472 1.849 0.039 C10 6PJ 55 6PJ C9 C40 C 0 1 N N N -10.177 24.663 17.310 -4.637 -0.312 1.017 C9 6PJ 56 6PJ C46 C41 C 0 1 N N N -6.062 22.849 18.875 -4.178 -0.794 -3.665 C46 6PJ 57 6PJ C47 C42 C 0 1 N N N -5.630 22.396 20.251 -4.439 0.326 -4.674 C47 6PJ 58 6PJ C48 C43 C 0 1 Y N N -8.155 23.705 19.943 -6.102 -0.791 -2.025 C48 6PJ 59 6PJ C7 C44 C 0 1 Y N N -9.475 23.893 19.566 -6.394 -0.331 -0.760 C7 6PJ 60 6PJ C6 C45 C 0 1 Y N N -10.409 24.421 20.468 -7.655 -0.563 -0.195 C6 6PJ 61 6PJ C49 C46 C 0 1 Y N N -7.750 24.042 21.225 -7.080 -1.497 -2.750 C49 6PJ 62 6PJ C50 C47 C 0 1 Y N N -8.666 24.563 22.125 -8.309 -1.735 -2.228 C50 6PJ 63 6PJ S1 S3 S 0 1 N N N -10.456 25.677 24.169 -11.121 -2.390 -1.280 S1 6PJ 64 6PJ O3 O12 O 0 1 N N N -10.206 24.495 24.948 -12.477 -1.864 -0.832 O3 6PJ 65 6PJ O1 O13 O 0 1 N N N -11.669 26.519 24.861 -10.970 -2.005 -2.639 O1 6PJ 66 6PJ C3 C48 C 0 1 Y N N -12.215 25.481 22.321 -10.166 -1.051 0.880 C3 6PJ 67 6PJ C4 C49 C 0 1 Y N N -12.646 25.148 21.049 -9.209 -0.351 1.612 C4 6PJ 68 6PJ C5 C50 C 0 1 Y N N -11.744 24.624 20.119 -7.975 -0.102 1.094 C5 6PJ 69 6PJ S2 S4 S 0 1 N N N -14.177 25.387 20.673 -9.603 0.222 3.231 S2 6PJ 70 6PJ O4 O14 O 0 1 N N N -14.277 25.784 19.311 -11.019 0.328 3.286 O4 6PJ 71 6PJ O5 O15 O 0 1 N N N -14.784 26.388 21.508 -9.217 -0.882 4.205 O5 6PJ 72 6PJ O6 O16 O 0 1 N N N -14.973 23.969 20.812 -8.731 1.312 3.494 O6 6PJ 73 6PJ H1 H1 H 0 1 N N N -5.174 24.278 12.412 3.701 -4.444 -0.310 H1 6PJ 74 6PJ H2 H2 H 0 1 N N N -4.789 26.748 11.098 4.170 -5.692 2.179 H2 6PJ 75 6PJ H3 H3 H 0 1 N N N -6.254 26.894 12.127 2.457 -5.920 1.751 H3 6PJ 76 6PJ H4 H4 H 0 1 N N N -4.993 26.298 14.110 3.132 -6.913 -0.419 H4 6PJ 77 6PJ H5 H5 H 0 1 N N N -3.537 25.929 13.126 4.845 -6.685 0.010 H5 6PJ 78 6PJ H6 H6 H 0 1 N N N -3.474 28.334 12.405 4.546 -8.155 1.985 H6 6PJ 79 6PJ H7 H7 H 0 1 N N N -4.845 28.666 13.517 2.833 -8.382 1.556 H7 6PJ 80 6PJ H8 H8 H 0 1 N N N -2.680 30.049 13.816 4.936 -10.553 1.701 H8 6PJ 81 6PJ H9 H9 H 0 1 N N N -3.465 29.878 15.423 3.224 -10.781 1.272 H9 6PJ 82 6PJ H10 H10 H 0 1 N N N -1.416 28.962 16.389 4.543 -12.592 0.286 H10 6PJ 83 6PJ H11 H11 H 0 1 N N N -1.005 30.491 15.540 3.946 -11.533 -1.014 H11 6PJ 84 6PJ H12 H12 H 0 1 N N N 1.142 28.849 15.912 6.399 -13.299 -1.143 H12 6PJ 85 6PJ H13 H13 H 0 1 N N N 1.084 30.150 14.674 5.801 -12.240 -2.443 H13 6PJ 86 6PJ H14 H14 H 0 1 N N N 1.434 28.278 12.927 8.205 -12.595 -2.742 H14 6PJ 87 6PJ H15 H15 H 0 1 N N N 1.858 27.218 14.314 7.922 -10.904 -2.264 H15 6PJ 88 6PJ H16 H16 H 0 1 N N N 3.319 28.182 12.002 10.474 -12.472 -1.835 H16 6PJ 89 6PJ H17 H17 H 0 1 N N N 4.312 27.278 13.196 10.191 -10.781 -1.357 H17 6PJ 90 6PJ H18 H18 H 0 1 N N N 5.917 28.980 13.349 10.528 -11.396 1.021 H18 6PJ 91 6PJ H19 H19 H 0 1 N N N 4.783 30.241 12.757 10.811 -13.087 0.543 H19 6PJ 92 6PJ H20 H20 H 0 1 N N N 6.475 29.682 11.049 12.955 -11.886 0.878 H20 6PJ 93 6PJ H21 H21 H 0 1 N N N 5.959 27.962 11.098 12.756 -12.376 -0.821 H21 6PJ 94 6PJ H22 H22 H 0 1 N N N 4.826 29.223 10.506 12.472 -10.685 -0.343 H22 6PJ 95 6PJ H23 H23 H 0 1 N N N -7.664 22.846 10.985 4.163 -1.825 0.134 H23 6PJ 96 6PJ H24 H24 H 0 1 N N N -5.961 22.541 11.469 2.453 -2.057 -0.301 H24 6PJ 97 6PJ H25 H25 H 0 1 N N N -5.372 23.023 8.991 1.767 -1.065 1.866 H25 6PJ 98 6PJ H26 H26 H 0 1 N N N -7.130 22.831 8.673 3.477 -0.833 2.301 H26 6PJ 99 6PJ H27 H27 H 0 1 N N N -6.225 20.694 8.262 3.780 0.637 0.327 H27 6PJ 100 6PJ H28 H28 H 0 1 N N N -5.130 20.783 9.684 2.070 0.405 -0.108 H28 6PJ 101 6PJ H29 H29 H 0 1 N N N -7.227 19.269 9.862 1.387 1.391 2.066 H29 6PJ 102 6PJ H30 H30 H 0 1 N N N -6.887 20.398 11.217 3.099 1.634 2.489 H30 6PJ 103 6PJ H31 H31 H 0 1 N N N -12.871 22.577 9.198 2.851 7.101 -1.289 H31 6PJ 104 6PJ H32 H32 H 0 1 N N N -13.875 22.029 5.080 6.728 8.651 -0.471 H32 6PJ 105 6PJ H33 H33 H 0 1 N N N -9.524 20.235 5.525 6.621 4.521 1.845 H33 6PJ 106 6PJ H34 H34 H 0 1 N N N -7.921 19.986 7.379 4.961 2.774 2.117 H34 6PJ 107 6PJ H35 H35 H 0 1 N N N -10.936 23.726 11.567 1.223 6.739 -0.210 H35 6PJ 108 6PJ H36 H36 H 0 1 N N N -9.859 23.904 10.141 -0.168 5.629 -0.241 H36 6PJ 109 6PJ H37 H37 H 0 1 N N N -11.636 23.772 9.914 0.828 5.767 1.228 H37 6PJ 110 6PJ H38 H38 H 0 1 N N N -11.934 21.513 12.109 2.353 3.782 -2.246 H38 6PJ 111 6PJ H39 H39 H 0 1 N N N -12.730 21.348 10.507 0.715 4.479 -2.253 H39 6PJ 112 6PJ H40 H40 H 0 1 N N N -11.579 20.089 11.073 2.138 5.548 -2.294 H40 6PJ 113 6PJ H41 H41 H 0 1 N N N -9.838 22.192 13.016 -0.675 3.247 -0.453 H41 6PJ 114 6PJ H42 H42 H 0 1 N N N -7.075 20.830 12.521 0.792 0.759 0.825 H42 6PJ 115 6PJ H43 H43 H 0 1 N N N -6.579 21.294 14.729 -1.421 -0.205 0.843 H43 6PJ 116 6PJ H44 H44 H 0 1 N N N -8.749 23.211 15.005 -3.204 1.653 0.512 H44 6PJ 117 6PJ H45 H45 H 0 1 N N N -9.273 21.596 15.590 -2.061 2.491 -0.565 H45 6PJ 118 6PJ H46 H46 H 0 1 N N N -6.756 22.180 16.608 -2.292 0.539 -2.243 H46 6PJ 119 6PJ H47 H47 H 0 1 N N N -10.288 21.475 18.713 -5.864 2.318 -0.863 H47 6PJ 120 6PJ H48 H48 H 0 1 N N N -11.670 22.591 18.443 -6.214 1.918 0.836 H48 6PJ 121 6PJ H49 H49 H 0 1 N N N -10.752 21.942 17.042 -4.560 2.360 0.347 H49 6PJ 122 6PJ H50 H50 H 0 1 N N N -11.213 24.927 17.569 -3.783 0.243 1.405 H50 6PJ 123 6PJ H51 H51 H 0 1 N N N -9.519 25.522 17.507 -5.425 -0.341 1.770 H51 6PJ 124 6PJ H52 H52 H 0 1 N N N -10.122 24.397 16.244 -4.330 -1.329 0.773 H52 6PJ 125 6PJ H53 H53 H 0 1 N N N -5.889 22.038 18.152 -3.103 -0.915 -3.528 H53 6PJ 126 6PJ H54 H54 H 0 1 N N N -5.477 23.733 18.581 -4.604 -1.725 -4.037 H54 6PJ 127 6PJ H55 H55 H 0 1 N N N -4.560 22.140 20.234 -4.013 1.258 -4.303 H55 6PJ 128 6PJ H56 H56 H 0 1 N N N -5.802 23.207 20.975 -3.978 0.070 -5.628 H56 6PJ 129 6PJ H57 H57 H 0 1 N N N -6.214 21.511 20.546 -5.514 0.448 -4.811 H57 6PJ 130 6PJ H58 H58 H 0 1 N N N -6.722 23.899 21.522 -6.848 -1.856 -3.742 H58 6PJ 131 6PJ H59 H59 H 0 1 N N N -8.346 24.822 23.123 -9.043 -2.279 -2.804 H59 6PJ 132 6PJ H60 H60 H 0 1 N N N -12.912 25.897 23.034 -11.138 -1.235 1.314 H60 6PJ 133 6PJ H61 H61 H 0 1 N N N -12.083 24.375 19.124 -7.244 0.441 1.673 H61 6PJ 134 6PJ H62 H62 H 0 1 N N N -15.907 22.943 9.302 3.535 11.263 -1.435 H62 6PJ 135 6PJ H63 H63 H 0 1 N N N -11.620 18.741 3.648 8.547 7.049 3.152 H63 6PJ 136 6PJ H64 H64 H 0 1 N N N -9.311 24.509 25.267 -13.228 -2.286 -1.273 H64 6PJ 137 6PJ H65 H65 H 0 1 N N N -15.118 27.093 20.966 -9.393 -0.668 5.132 H65 6PJ 138 # 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 6PJ O13 S3 DOUB N N 1 6PJ O12 S3 DOUB N N 2 6PJ S3 O11 SING N N 3 6PJ S3 C37 SING N N 4 6PJ C37 C38 DOUB Y N 5 6PJ C37 C36 SING Y N 6 6PJ C38 C39 SING Y N 7 6PJ O14 S4 DOUB N N 8 6PJ C35 C36 DOUB Y N 9 6PJ C35 C34 SING Y N 10 6PJ C36 C41 SING Y N 11 6PJ O15 S4 DOUB N N 12 6PJ C39 S4 SING N N 13 6PJ C39 C40 DOUB Y N 14 6PJ S4 O16 SING N N 15 6PJ C34 C33 DOUB Y N 16 6PJ C41 C40 SING Y N 17 6PJ C41 C42 DOUB Y N 18 6PJ C33 C42 SING Y N 19 6PJ C33 N1 SING N N 20 6PJ C42 C43 SING N N 21 6PJ C19 C20 SING N N 22 6PJ C19 C18 SING N N 23 6PJ C20 C21 SING N N 24 6PJ O7 C22 DOUB N N 25 6PJ N1 C18 SING N N 26 6PJ N1 C17 SING N N 27 6PJ C43 C44 SING N N 28 6PJ C43 C17 SING N N 29 6PJ C43 C45 SING N N 30 6PJ C21 C22 SING N N 31 6PJ C22 N2 SING N N 32 6PJ C17 C16 DOUB N Z 33 6PJ C32 C31 SING N N 34 6PJ N2 C23 SING N N 35 6PJ C23 C24 SING N N 36 6PJ C16 C15 SING N N 37 6PJ C31 C30 SING N N 38 6PJ C30 O10 SING N N 39 6PJ C15 C14 DOUB N Z 40 6PJ C24 C25 SING N N 41 6PJ C25 O8 SING N N 42 6PJ C29 O10 SING N N 43 6PJ C29 C28 SING N N 44 6PJ C14 C13 SING N N 45 6PJ O8 C26 SING N N 46 6PJ O9 C28 SING N N 47 6PJ O9 C27 SING N N 48 6PJ C26 C27 SING N N 49 6PJ C13 C12 SING N N 50 6PJ C12 C11 DOUB N E 51 6PJ C9 C8 SING N N 52 6PJ C11 C8 SING N N 53 6PJ C11 N3 SING N N 54 6PJ C10 C8 SING N N 55 6PJ C8 C7 SING N N 56 6PJ C46 N3 SING N N 57 6PJ C46 C47 SING N N 58 6PJ N3 C48 SING N N 59 6PJ O4 S2 DOUB N N 60 6PJ C7 C48 DOUB Y N 61 6PJ C7 C6 SING Y N 62 6PJ C48 C49 SING Y N 63 6PJ C5 C6 DOUB Y N 64 6PJ C5 C4 SING Y N 65 6PJ C6 C1 SING Y N 66 6PJ S2 O6 DOUB N N 67 6PJ S2 C4 SING N N 68 6PJ S2 O5 SING N N 69 6PJ C4 C3 DOUB Y N 70 6PJ C49 C50 DOUB Y N 71 6PJ C1 C50 SING Y N 72 6PJ C1 C2 DOUB Y N 73 6PJ C3 C2 SING Y N 74 6PJ C2 S1 SING N N 75 6PJ O2 S1 DOUB N N 76 6PJ S1 O1 DOUB N N 77 6PJ S1 O3 SING N N 78 6PJ N2 H1 SING N N 79 6PJ C23 H2 SING N N 80 6PJ C23 H3 SING N N 81 6PJ C24 H4 SING N N 82 6PJ C24 H5 SING N N 83 6PJ C25 H6 SING N N 84 6PJ C25 H7 SING N N 85 6PJ C26 H8 SING N N 86 6PJ C26 H9 SING N N 87 6PJ C27 H10 SING N N 88 6PJ C27 H11 SING N N 89 6PJ C28 H12 SING N N 90 6PJ C28 H13 SING N N 91 6PJ C29 H14 SING N N 92 6PJ C29 H15 SING N N 93 6PJ C30 H16 SING N N 94 6PJ C30 H17 SING N N 95 6PJ C31 H18 SING N N 96 6PJ C31 H19 SING N N 97 6PJ C32 H20 SING N N 98 6PJ C32 H21 SING N N 99 6PJ C32 H22 SING N N 100 6PJ C21 H23 SING N N 101 6PJ C21 H24 SING N N 102 6PJ C20 H25 SING N N 103 6PJ C20 H26 SING N N 104 6PJ C19 H27 SING N N 105 6PJ C19 H28 SING N N 106 6PJ C18 H29 SING N N 107 6PJ C18 H30 SING N N 108 6PJ C40 H31 SING N N 109 6PJ C38 H32 SING N N 110 6PJ C35 H33 SING N N 111 6PJ C34 H34 SING N N 112 6PJ C44 H35 SING N N 113 6PJ C44 H36 SING N N 114 6PJ C44 H37 SING N N 115 6PJ C45 H38 SING N N 116 6PJ C45 H39 SING N N 117 6PJ C45 H40 SING N N 118 6PJ C16 H41 SING N N 119 6PJ C15 H42 SING N N 120 6PJ C14 H43 SING N N 121 6PJ C13 H44 SING N N 122 6PJ C13 H45 SING N N 123 6PJ C12 H46 SING N N 124 6PJ C10 H47 SING N N 125 6PJ C10 H48 SING N N 126 6PJ C10 H49 SING N N 127 6PJ C9 H50 SING N N 128 6PJ C9 H51 SING N N 129 6PJ C9 H52 SING N N 130 6PJ C46 H53 SING N N 131 6PJ C46 H54 SING N N 132 6PJ C47 H55 SING N N 133 6PJ C47 H56 SING N N 134 6PJ C47 H57 SING N N 135 6PJ C49 H58 SING N N 136 6PJ C50 H59 SING N N 137 6PJ C3 H60 SING N N 138 6PJ C5 H61 SING N N 139 6PJ O16 H62 SING N N 140 6PJ O11 H63 SING N N 141 6PJ O3 H64 SING N N 142 6PJ O5 H65 SING N N 143 # 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 6PJ InChI InChI 1.03 ;InChI=1S/C50H65N3O16S4/c1-7-24-67-26-28-69-29-27-68-25-14-22-51-46(54)17-12-13-23-53-41-21-19-37-39(31-35(71(58,59)60)33-43(37)73(64,65)66)48(41)50(5,6)45(53)16-11-9-10-15-44-49(3,4)47-38-30-34(70(55,56)57)32-42(72(61,62)63)36(38)18-20-40(47)52(44)8-2/h9,11,15-16,18-21,30-33H,7-8,10,12-14,17,22-29H2,1-6H3,(H,51,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b11-9-,44-15+,45-16- ; 6PJ InChIKey InChI 1.03 ZUDVNXAIDCSDCG-HWRGAIJTSA-N 6PJ SMILES_CANONICAL CACTVS 3.385 "CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C\1=C/C=C\C\C=C4\N(CC)c5ccc6c(cc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C" 6PJ SMILES CACTVS 3.385 "CCCOCCOCCOCCCNC(=O)CCCCN1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C1=CC=CCC=C4N(CC)c5ccc6c(cc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C" 6PJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(c2C(/C1=C/C=C\C/C=C/4\C(c5c(ccc6c5cc(cc6S(=O)(=O)O)S(=O)(=O)O)N4CC)(C)C)(C)C)cc(cc3S(=O)(=O)O)S(=O)(=O)O" 6PJ SMILES "OpenEye OEToolkits" 2.0.5 "CCCOCCOCCOCCCNC(=O)CCCCN1c2ccc3c(c2C(C1=CC=CCC=C4C(c5c(ccc6c5cc(cc6S(=O)(=O)O)S(=O)(=O)O)N4CC)(C)C)(C)C)cc(cc3S(=O)(=O)O)S(=O)(=O)O" # 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 6PJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{E})-2-[(~{Z},5~{Z})-5-[1,1-dimethyl-3-[5-oxidanylidene-5-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]pentyl]-6,8-disulfo-benzo[e]indol-2-ylidene]pent-3-enylidene]-3-ethyl-1,1-dimethyl-benzo[e]indole-6,8-disulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6PJ "Create component" 2016-06-03 EBI 6PJ "Initial release" 2016-09-14 RCSB #