data_RGA # _chem_comp.id RGA _chem_comp.name "REIDISPONGIOLIDE A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C54 H87 N O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIO XO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 958.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGA _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 2ASM _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 RGA O1 O1 O 0 1 N N N 48.512 69.658 5.698 0.021 -5.284 -0.565 O1 RGA 1 RGA C1 C1 C 0 1 N N N 49.659 69.304 5.840 -0.619 -4.656 -1.392 C1 RGA 2 RGA O25 O25 O 0 1 N N N 50.729 70.043 5.390 -0.008 -4.237 -2.514 O25 RGA 3 RGA C2 C2 C 0 1 N N N 50.106 68.001 6.472 -1.981 -4.367 -1.143 C2 RGA 4 RGA C3 C3 C 0 1 N N N 49.155 67.125 6.864 -2.523 -4.627 0.073 C3 RGA 5 RGA C4 C4 C 0 1 N N N 49.580 65.790 7.470 -3.918 -4.270 0.323 C4 RGA 6 RGA C5 C5 C 0 1 N N N 48.727 64.810 7.843 -4.485 -4.401 1.521 C5 RGA 7 RGA C38 C38 C 0 1 N N N 47.162 64.926 7.735 -3.714 -4.924 2.706 C38 RGA 8 RGA C6 C6 C 0 1 N N N 49.463 63.591 8.383 -5.932 -4.004 1.704 C6 RGA 9 RGA C7 C7 C 0 1 N N R 49.264 63.455 9.895 -6.047 -2.480 1.763 C7 RGA 10 RGA O7 O7 O 0 1 N N N 47.857 62.914 10.014 -7.071 -2.048 0.861 O7 RGA 11 RGA C48 C48 C 0 1 N N N 47.329 63.040 11.431 -6.601 -1.768 -0.459 C48 RGA 12 RGA C8 C8 C 0 1 N N N 50.284 62.447 10.433 -6.401 -2.033 3.182 C8 RGA 13 RGA C9 C9 C 0 1 N N N 51.680 62.969 10.391 -7.154 -0.724 3.134 C9 RGA 14 RGA C39 C39 C 0 1 N N N 52.598 62.384 9.632 -8.437 -0.679 3.496 C39 RGA 15 RGA C40 C40 C 0 1 N N N 53.999 62.884 9.545 -9.159 0.596 3.434 C40 RGA 16 RGA O40 O40 O 0 1 N N N 54.829 62.379 8.851 -10.244 0.703 3.971 O40 RGA 17 RGA C10 C10 C 0 1 N N N 52.034 64.185 11.204 -6.457 0.536 2.696 C10 RGA 18 RGA C11 C11 C 0 1 N N R 53.527 64.344 11.466 -7.434 1.465 1.997 C11 RGA 19 RGA O11 O11 O 0 1 N N N 54.363 63.985 10.312 -8.645 1.640 2.769 O11 RGA 20 RGA C12 C12 C 0 1 N N R 54.003 65.737 11.810 -6.791 2.845 1.796 C12 RGA 21 RGA C41 C41 C 0 1 N N N 55.426 65.696 12.375 -7.879 3.833 1.360 C41 RGA 22 RGA C13 C13 C 0 1 N N S 53.207 66.538 12.834 -5.699 2.766 0.730 C13 RGA 23 RGA O13 O13 O 0 1 N N N 52.941 65.886 14.050 -6.243 2.221 -0.475 O13 RGA 24 RGA C49 C49 C 0 1 N N N 52.016 65.943 15.143 -5.299 1.490 -1.261 C49 RGA 25 RGA C14 C14 C 0 1 N N N 53.454 68.007 13.149 -5.158 4.167 0.448 C14 RGA 26 RGA C15 C15 C 0 1 N N S 53.110 68.983 11.972 -3.634 4.138 0.322 C15 RGA 27 RGA O15 O15 O 0 1 N N N 53.844 70.154 12.428 -3.087 5.311 0.929 O15 RGA 28 RGA C50 C50 C 0 1 N N N 53.826 71.324 11.558 -1.781 5.126 1.480 C50 RGA 29 RGA C16 C16 C 0 1 N N N 51.545 69.180 12.086 -3.243 4.108 -1.135 C16 RGA 30 RGA C17 C17 C 0 1 N N N 50.901 68.779 10.983 -2.026 3.761 -1.455 C17 RGA 31 RGA C18 C18 C 0 1 N N S 49.382 68.943 10.935 -1.555 3.679 -2.884 C18 RGA 32 RGA C42 C42 C 0 1 N N N 48.732 67.596 10.737 -2.696 3.213 -3.787 C42 RGA 33 RGA C19 C19 C 0 1 N N S 48.900 69.978 9.881 -0.402 2.670 -2.945 C19 RGA 34 RGA O19 O19 O 0 1 N N N 47.470 70.104 9.981 -0.860 1.414 -2.437 O19 RGA 35 RGA C51 C51 C 0 1 N N N 46.713 69.861 8.788 -2.258 1.186 -2.627 C51 RGA 36 RGA C20 C20 C 0 1 N N N 49.481 71.347 10.203 0.115 2.499 -4.368 C20 RGA 37 RGA C21 C21 C 0 1 N N R 49.353 72.459 9.177 1.270 1.490 -4.391 C21 RGA 38 RGA O21 O21 O 0 1 N N N 49.573 73.724 9.790 2.038 1.612 -3.194 O21 RGA 39 RGA C52 C52 C 0 1 N N N 49.099 74.999 9.372 3.451 1.579 -3.403 C52 RGA 40 RGA C22 C22 C 0 1 N N N 50.216 72.359 7.948 0.709 0.096 -4.507 C22 RGA 41 RGA C23 C23 C 0 1 N N N 49.886 72.470 6.673 1.041 -0.838 -3.650 C23 RGA 42 RGA C24 C24 C 0 1 N N S 50.831 72.415 5.471 0.456 -2.220 -3.743 C24 RGA 43 RGA C43 C43 C 0 1 N N N 50.490 73.723 4.762 -1.059 -2.127 -3.941 C43 RGA 44 RGA C25 C25 C 0 1 N N S 50.357 71.205 4.638 0.741 -3.021 -2.469 C25 RGA 45 RGA C26 C26 C 0 1 N N S 51.208 71.130 3.312 0.338 -2.198 -1.245 C26 RGA 46 RGA C44 C44 C 0 1 N N N 52.724 70.877 3.560 0.252 -3.112 -0.021 C44 RGA 47 RGA C27 C27 C 0 1 N N S 50.697 69.956 2.446 1.383 -1.109 -0.996 C27 RGA 48 RGA O27 O27 O 0 1 N N N 49.330 70.300 2.095 1.257 -0.626 0.343 O27 RGA 49 RGA C53 C53 C 0 1 N N N 48.392 69.234 2.222 0.335 0.456 0.487 C53 RGA 50 RGA C28 C28 C 0 1 N N S 51.443 69.818 1.084 2.783 -1.689 -1.200 C28 RGA 51 RGA C45 C45 C 0 1 N N N 50.845 68.618 0.291 3.150 -1.628 -2.684 C45 RGA 52 RGA C29 C29 C 0 1 N N N 51.484 71.039 0.160 3.796 -0.876 -0.390 C29 RGA 53 RGA C30 C30 C 0 1 N N N 52.324 70.811 -1.125 5.096 -1.671 -0.255 C30 RGA 54 RGA C31 C31 C 0 1 N N N 52.481 72.171 -1.874 6.093 -0.870 0.543 C31 RGA 55 RGA O31 O31 O 0 1 N N N 52.068 73.253 -1.549 5.794 0.224 0.960 O31 RGA 56 RGA C32 C32 C 0 1 N N R 53.271 71.857 -3.127 7.463 -1.433 0.820 C32 RGA 57 RGA C46 C46 C 0 1 N N N 54.487 72.876 -3.145 7.406 -2.324 2.063 C46 RGA 58 RGA C33 C33 C 0 1 N N R 52.325 72.187 -4.341 8.447 -0.286 1.060 C33 RGA 59 RGA O33 O33 O 0 1 N N N 51.305 71.219 -4.137 8.500 0.546 -0.101 O33 RGA 60 RGA C54 C54 C 0 1 N N N 50.122 71.581 -4.834 8.640 1.939 0.189 C54 RGA 61 RGA C34 C34 C 0 1 N N N 53.067 71.883 -5.702 9.838 -0.858 1.341 C34 RGA 62 RGA C35 C35 C 0 1 N N N 53.670 70.458 -5.837 10.803 0.271 1.597 C35 RGA 63 RGA C36 C36 C 0 1 N N N 55.012 70.447 -5.913 11.544 0.271 2.688 C36 RGA 64 RGA N36 N36 N 0 1 N N N 55.638 69.152 -6.034 12.436 1.314 2.924 N36 RGA 65 RGA C47 C47 C 0 1 N N N 54.923 67.872 -6.140 12.551 2.411 1.960 C47 RGA 66 RGA C37 C37 C 0 1 N N N 57.069 69.137 -5.970 13.192 1.314 4.039 C37 RGA 67 RGA O37 O37 O 0 1 N N N 57.737 68.143 -5.980 13.969 2.223 4.245 O37 RGA 68 RGA H2 H2 H 0 1 N N N 51.147 67.683 6.650 -2.610 -3.952 -1.923 H2 RGA 69 RGA H3 H3 H 0 1 N N N 48.119 67.470 6.703 -1.914 -5.094 0.831 H3 RGA 70 RGA H4 H4 H 0 1 N N N 50.626 65.499 7.660 -4.507 -3.892 -0.507 H4 RGA 71 RGA H381 1H38 H 0 0 N N N 46.458 64.117 8.042 -2.692 -5.150 2.403 H381 RGA 72 RGA H382 2H38 H 0 0 N N N 46.862 65.849 8.283 -3.702 -4.169 3.492 H382 RGA 73 RGA H383 3H38 H 0 0 N N N 46.923 65.184 6.676 -4.192 -5.830 3.079 H383 RGA 74 RGA H61 1H6 H 0 1 N N N 49.168 62.660 7.844 -6.512 -4.377 0.861 H61 RGA 75 RGA H62 2H6 H 0 1 N N N 50.544 63.609 8.110 -6.312 -4.439 2.626 H62 RGA 76 RGA H7 H7 H 0 1 N N N 49.401 64.403 10.465 -5.098 -2.031 1.470 H7 RGA 77 RGA H481 1H48 H 0 0 N N N 46.291 62.641 11.518 -5.853 -0.976 -0.418 H481 RGA 78 RGA H482 2H48 H 0 0 N N N 48.014 62.557 12.165 -6.156 -2.667 -0.885 H482 RGA 79 RGA H483 3H48 H 0 0 N N N 47.393 64.090 11.798 -7.437 -1.447 -1.081 H483 RGA 80 RGA H81 1H8 H 0 1 N N N 50.012 62.111 11.460 -7.031 -2.791 3.653 H81 RGA 81 RGA H82 2H8 H 0 1 N N N 50.204 61.471 9.898 -5.491 -1.908 3.765 H82 RGA 82 RGA H39 H39 H 0 1 N N N 52.207 61.507 9.088 -8.944 -1.575 3.826 H39 RGA 83 RGA H101 1H10 H 0 0 N N N 51.619 65.105 10.731 -6.037 1.037 3.566 H101 RGA 84 RGA H102 2H10 H 0 0 N N N 51.465 64.193 12.163 -5.650 0.277 2.005 H102 RGA 85 RGA H11 H11 H 0 1 N N N 53.641 63.659 12.338 -7.686 1.060 1.014 H11 RGA 86 RGA H12 H12 H 0 1 N N N 53.891 66.248 10.825 -6.353 3.183 2.739 H12 RGA 87 RGA H411 1H41 H 0 0 N N N 55.777 66.723 12.628 -8.648 3.890 2.131 H411 RGA 88 RGA H412 2H41 H 0 0 N N N 55.505 65.004 13.246 -7.438 4.819 1.213 H412 RGA 89 RGA H413 3H41 H 0 0 N N N 56.130 65.176 11.684 -8.326 3.492 0.426 H413 RGA 90 RGA H13 H13 H 0 1 N N N 52.340 66.581 12.133 -4.888 2.126 1.081 H13 RGA 91 RGA H491 1H49 H 0 0 N N N 51.804 65.425 16.107 -5.789 1.109 -2.157 H491 RGA 92 RGA H492 2H49 H 0 0 N N N 52.106 67.006 15.466 -4.478 2.147 -1.547 H492 RGA 93 RGA H493 3H49 H 0 0 N N N 51.035 65.863 14.619 -4.910 0.656 -0.677 H493 RGA 94 RGA H141 1H14 H 0 0 N N N 52.908 68.304 14.074 -5.586 4.542 -0.485 H141 RGA 95 RGA H142 2H14 H 0 0 N N N 54.504 68.161 13.489 -5.421 4.841 1.261 H142 RGA 96 RGA H15 H15 H 0 1 N N N 53.355 68.699 10.921 -3.234 3.256 0.821 H15 RGA 97 RGA H501 1H50 H 0 0 N N N 54.388 72.221 11.907 -1.437 6.061 1.921 H501 RGA 98 RGA H502 2H50 H 0 0 N N N 54.178 71.036 10.539 -1.817 4.353 2.247 H502 RGA 99 RGA H503 3H50 H 0 0 N N N 52.770 71.608 11.337 -1.094 4.822 0.690 H503 RGA 100 RGA H16 H16 H 0 1 N N N 50.925 69.582 12.904 -3.969 4.392 -1.883 H16 RGA 101 RGA H17 H17 H 0 1 N N N 51.552 68.358 10.198 -1.322 3.527 -0.660 H17 RGA 102 RGA H18 H18 H 0 1 N N N 49.063 69.364 11.916 -1.197 4.655 -3.208 H18 RGA 103 RGA H421 1H42 H 0 0 N N N 47.624 67.715 10.702 -3.425 4.016 -3.895 H421 RGA 104 RGA H422 2H42 H 0 0 N N N 49.126 67.067 9.837 -2.298 2.950 -4.768 H422 RGA 105 RGA H423 3H42 H 0 0 N N N 49.050 66.858 11.509 -3.177 2.341 -3.344 H423 RGA 106 RGA H19 H19 H 0 1 N N N 49.218 69.638 8.867 0.407 3.035 -2.306 H19 RGA 107 RGA H511 1H51 H 0 0 N N N 45.605 69.958 8.865 -2.553 0.278 -2.100 H511 RGA 108 RGA H512 2H51 H 0 0 N N N 47.088 70.516 7.968 -2.821 2.033 -2.234 H512 RGA 109 RGA H513 3H51 H 0 0 N N N 46.971 68.855 8.381 -2.467 1.073 -3.691 H513 RGA 110 RGA H201 1H20 H 0 0 N N N 49.054 71.700 11.170 -0.674 2.119 -5.017 H201 RGA 111 RGA H202 2H20 H 0 0 N N N 50.556 71.227 10.470 0.469 3.455 -4.752 H202 RGA 112 RGA H21 H21 H 0 1 N N N 48.308 72.342 8.804 1.903 1.693 -5.252 H21 RGA 113 RGA H521 1H52 H 0 0 N N N 49.271 75.990 9.852 3.951 1.333 -2.467 H521 RGA 114 RGA H522 2H52 H 0 0 N N N 49.436 75.113 8.315 3.690 0.824 -4.152 H522 RGA 115 RGA H523 3H52 H 0 0 N N N 47.992 74.895 9.285 3.789 2.555 -3.750 H523 RGA 116 RGA H22 H22 H 0 1 N N N 51.301 72.167 7.989 0.028 -0.123 -5.322 H22 RGA 117 RGA H23 H23 H 0 1 N N N 48.794 72.612 6.610 1.763 -0.614 -2.875 H23 RGA 118 RGA H24 H24 H 0 1 N N N 51.921 72.311 5.678 0.895 -2.740 -4.592 H24 RGA 119 RGA H431 1H43 H 0 0 N N N 51.178 73.682 3.886 -1.272 -1.661 -4.904 H431 RGA 120 RGA H432 2H43 H 0 0 N N N 49.412 73.864 4.515 -1.490 -3.128 -3.920 H432 RGA 121 RGA H433 3H43 H 0 0 N N N 50.569 74.640 5.390 -1.494 -1.527 -3.143 H433 RGA 122 RGA H25 H25 H 0 1 N N N 49.266 71.278 4.417 1.808 -3.252 -2.418 H25 RGA 123 RGA H26 H26 H 0 1 N N N 51.090 72.120 2.813 -0.634 -1.736 -1.422 H26 RGA 124 RGA H441 1H44 H 0 0 N N N 53.325 70.824 2.622 1.020 -3.883 -0.089 H441 RGA 125 RGA H442 2H44 H 0 0 N N N 53.143 71.641 4.255 0.406 -2.524 0.883 H442 RGA 126 RGA H443 3H44 H 0 0 N N N 52.875 69.961 4.178 -0.731 -3.582 0.014 H443 RGA 127 RGA H27 H27 H 0 1 N N N 50.834 69.011 3.023 1.225 -0.287 -1.694 H27 RGA 128 RGA H531 1H53 H 0 0 N N N 47.342 69.498 1.952 -0.610 0.193 0.013 H531 RGA 129 RGA H532 2H53 H 0 0 N N N 48.730 68.349 1.633 0.168 0.653 1.546 H532 RGA 130 RGA H533 3H53 H 0 0 N N N 48.430 68.807 3.251 0.745 1.348 0.013 H533 RGA 131 RGA H28 H28 H 0 1 N N N 52.505 69.671 1.387 2.799 -2.727 -0.864 H28 RGA 132 RGA H451 1H45 H 0 0 N N N 51.378 68.519 -0.683 3.279 -0.588 -2.983 H451 RGA 133 RGA H452 2H45 H 0 0 N N N 50.861 67.671 0.880 4.079 -2.172 -2.851 H452 RGA 134 RGA H453 3H45 H 0 0 N N N 49.740 68.704 0.161 2.353 -2.079 -3.274 H453 RGA 135 RGA H291 1H29 H 0 0 N N N 50.452 71.375 -0.096 3.996 0.065 -0.901 H291 RGA 136 RGA H292 2H29 H 0 0 N N N 51.840 71.940 0.711 3.389 -0.673 0.601 H292 RGA 137 RGA H301 1H30 H 0 0 N N N 53.305 70.327 -0.911 4.895 -2.612 0.256 H301 RGA 138 RGA H302 2H30 H 0 0 N N N 51.896 70.013 -1.776 5.503 -1.874 -1.245 H302 RGA 139 RGA H32 H32 H 0 1 N N N 53.626 70.801 -3.171 7.793 -2.023 -0.035 H32 RGA 140 RGA H461 1H46 H 0 0 N N N 55.068 72.644 -4.067 6.705 -3.141 1.892 H461 RGA 141 RGA H462 2H46 H 0 0 N N N 54.173 73.943 -3.072 8.397 -2.732 2.263 H462 RGA 142 RGA H463 3H46 H 0 0 N N N 55.101 72.852 -2.214 7.076 -1.735 2.918 H463 RGA 143 RGA H33 H33 H 0 1 N N N 51.980 73.246 -4.393 8.117 0.303 1.915 H33 RGA 144 RGA H541 1H54 H 0 0 N N N 49.321 70.821 -4.673 8.584 2.510 -0.738 H541 RGA 145 RGA H542 2H54 H 0 0 N N N 49.779 72.606 -4.561 7.839 2.253 0.858 H542 RGA 146 RGA H543 3H54 H 0 0 N N N 50.317 71.752 -5.918 9.603 2.115 0.667 H543 RGA 147 RGA H341 1H34 H 0 0 N N N 52.386 72.091 -6.560 9.794 -1.504 2.218 H341 RGA 148 RGA H342 2H34 H 0 0 N N N 53.856 72.648 -5.883 10.174 -1.436 0.480 H342 RGA 149 RGA H35 H35 H 0 1 N N N 53.159 69.481 -5.877 10.888 1.080 0.886 H35 RGA 150 RGA H36 H36 H 0 1 N N N 55.548 71.409 -5.879 11.459 -0.538 3.399 H36 RGA 151 RGA H471 1H47 H 0 0 N N N 55.406 66.871 -6.233 11.844 3.199 2.220 H471 RGA 152 RGA H472 2H47 H 0 0 N N N 54.237 67.815 -5.262 13.565 2.810 1.984 H472 RGA 153 RGA H473 3H47 H 0 0 N N N 54.219 67.968 -6.999 12.330 2.040 0.959 H473 RGA 154 RGA H37 H37 H 0 1 N N N 57.745 70.005 -5.904 13.107 0.505 4.750 H37 RGA 155 # # 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 RGA O1 C1 DOUB N N 1 RGA C1 O25 SING N N 2 RGA C1 C2 SING N N 3 RGA O25 C25 SING N N 4 RGA C2 C3 DOUB N E 5 RGA C2 H2 SING N N 6 RGA C3 C4 SING N N 7 RGA C3 H3 SING N N 8 RGA C4 C5 DOUB N E 9 RGA C4 H4 SING N N 10 RGA C5 C38 SING N N 11 RGA C5 C6 SING N N 12 RGA C38 H381 SING N N 13 RGA C38 H382 SING N N 14 RGA C38 H383 SING N N 15 RGA C6 C7 SING N N 16 RGA C6 H61 SING N N 17 RGA C6 H62 SING N N 18 RGA C7 O7 SING N N 19 RGA C7 C8 SING N N 20 RGA C7 H7 SING N N 21 RGA O7 C48 SING N N 22 RGA C48 H481 SING N N 23 RGA C48 H482 SING N N 24 RGA C48 H483 SING N N 25 RGA C8 C9 SING N N 26 RGA C8 H81 SING N N 27 RGA C8 H82 SING N N 28 RGA C9 C39 DOUB N N 29 RGA C9 C10 SING N N 30 RGA C39 C40 SING N N 31 RGA C39 H39 SING N N 32 RGA C40 O40 DOUB N N 33 RGA C40 O11 SING N N 34 RGA C10 C11 SING N N 35 RGA C10 H101 SING N N 36 RGA C10 H102 SING N N 37 RGA C11 O11 SING N N 38 RGA C11 C12 SING N N 39 RGA C11 H11 SING N N 40 RGA C12 C41 SING N N 41 RGA C12 C13 SING N N 42 RGA C12 H12 SING N N 43 RGA C41 H411 SING N N 44 RGA C41 H412 SING N N 45 RGA C41 H413 SING N N 46 RGA C13 O13 SING N N 47 RGA C13 C14 SING N N 48 RGA C13 H13 SING N N 49 RGA O13 C49 SING N N 50 RGA C49 H491 SING N N 51 RGA C49 H492 SING N N 52 RGA C49 H493 SING N N 53 RGA C14 C15 SING N N 54 RGA C14 H141 SING N N 55 RGA C14 H142 SING N N 56 RGA C15 O15 SING N N 57 RGA C15 C16 SING N N 58 RGA C15 H15 SING N N 59 RGA O15 C50 SING N N 60 RGA C50 H501 SING N N 61 RGA C50 H502 SING N N 62 RGA C50 H503 SING N N 63 RGA C16 C17 DOUB N E 64 RGA C16 H16 SING N N 65 RGA C17 C18 SING N N 66 RGA C17 H17 SING N N 67 RGA C18 C42 SING N N 68 RGA C18 C19 SING N N 69 RGA C18 H18 SING N N 70 RGA C42 H421 SING N N 71 RGA C42 H422 SING N N 72 RGA C42 H423 SING N N 73 RGA C19 O19 SING N N 74 RGA C19 C20 SING N N 75 RGA C19 H19 SING N N 76 RGA O19 C51 SING N N 77 RGA C51 H511 SING N N 78 RGA C51 H512 SING N N 79 RGA C51 H513 SING N N 80 RGA C20 C21 SING N N 81 RGA C20 H201 SING N N 82 RGA C20 H202 SING N N 83 RGA C21 O21 SING N N 84 RGA C21 C22 SING N N 85 RGA C21 H21 SING N N 86 RGA O21 C52 SING N N 87 RGA C52 H521 SING N N 88 RGA C52 H522 SING N N 89 RGA C52 H523 SING N N 90 RGA C22 C23 DOUB N E 91 RGA C22 H22 SING N N 92 RGA C23 C24 SING N N 93 RGA C23 H23 SING N N 94 RGA C24 C43 SING N N 95 RGA C24 C25 SING N N 96 RGA C24 H24 SING N N 97 RGA C43 H431 SING N N 98 RGA C43 H432 SING N N 99 RGA C43 H433 SING N N 100 RGA C25 C26 SING N N 101 RGA C25 H25 SING N N 102 RGA C26 C44 SING N N 103 RGA C26 C27 SING N N 104 RGA C26 H26 SING N N 105 RGA C44 H441 SING N N 106 RGA C44 H442 SING N N 107 RGA C44 H443 SING N N 108 RGA C27 O27 SING N N 109 RGA C27 C28 SING N N 110 RGA C27 H27 SING N N 111 RGA O27 C53 SING N N 112 RGA C53 H531 SING N N 113 RGA C53 H532 SING N N 114 RGA C53 H533 SING N N 115 RGA C28 C45 SING N N 116 RGA C28 C29 SING N N 117 RGA C28 H28 SING N N 118 RGA C45 H451 SING N N 119 RGA C45 H452 SING N N 120 RGA C45 H453 SING N N 121 RGA C29 C30 SING N N 122 RGA C29 H291 SING N N 123 RGA C29 H292 SING N N 124 RGA C30 C31 SING N N 125 RGA C30 H301 SING N N 126 RGA C30 H302 SING N N 127 RGA C31 O31 DOUB N N 128 RGA C31 C32 SING N N 129 RGA C32 C46 SING N N 130 RGA C32 C33 SING N N 131 RGA C32 H32 SING N N 132 RGA C46 H461 SING N N 133 RGA C46 H462 SING N N 134 RGA C46 H463 SING N N 135 RGA C33 O33 SING N N 136 RGA C33 C34 SING N N 137 RGA C33 H33 SING N N 138 RGA O33 C54 SING N N 139 RGA C54 H541 SING N N 140 RGA C54 H542 SING N N 141 RGA C54 H543 SING N N 142 RGA C34 C35 SING N N 143 RGA C34 H341 SING N N 144 RGA C34 H342 SING N N 145 RGA C35 C36 DOUB N E 146 RGA C35 H35 SING N N 147 RGA C36 N36 SING N N 148 RGA C36 H36 SING N N 149 RGA N36 C47 SING N N 150 RGA N36 C37 SING N N 151 RGA C47 H471 SING N N 152 RGA C47 H472 SING N N 153 RGA C47 H473 SING N N 154 RGA C37 O37 DOUB N N 155 RGA C37 H37 SING N N 156 # # 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 RGA SMILES ACDLabs 10.04 "O=CN(\C=C\CC(OC)C(C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC(OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(OC)CC(OC)C=CC1C)C)C2)C)C" RGA InChI InChI 1.03 "InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1" RGA InChIKey InChI 1.03 LOYDTENNTZZQJM-DIUYYEMASA-N RGA SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1CC(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C@H]2CC(=CC(=O)O2)C1)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)/C" RGA SMILES CACTVS 3.385 "CO[CH]1CC(=CC=CC(=O)O[CH]([CH](C)C=C[CH](C[CH](OC)[CH](C)C=C[CH](C[CH](OC)[CH](C)[CH]2CC(=CC(=O)O2)C1)OC)OC)[CH](C)[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC=CN(C)C=O)OC)C" RGA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@H]1/C=C/[C@H](C[C@@H]([C@H]([C@H]2CC(=CC(=O)O2)C[C@@H](C/C(=C/C=C/C(=O)O[C@@H]([C@H](/C=C/[C@@H](C[C@@H]1OC)OC)C)[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC)/C)OC)C)OC)OC" RGA SMILES "OpenEye OEToolkits" 1.7.5 "CC1C=CC(CC(C(C2CC(=CC(=O)O2)CC(CC(=CC=CC(=O)OC(C(C=CC(CC1OC)OC)C)C(C)C(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)C)OC)OC" # # 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 RGA "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl}-N-methylformamide" RGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methyl-methanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RGA "Create component" 2005-08-30 RCSB RGA "Modify descriptor" 2011-06-04 RCSB RGA "Modify descriptor" 2012-01-05 RCSB RGA "Modify coordinates" 2012-01-05 RCSB RGA "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RGA _pdbx_chem_comp_synonyms.name "N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##