data_RGC # _chem_comp.id RGC _chem_comp.name "REIDISPONGIOLIDE C" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C52 H84 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,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)D ODECANOIC ACID ; _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 933.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2ASP _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 RGC O1 O1 O 0 1 N N N 133.608 15.192 5.664 3.079 -3.085 -4.804 O1 RGC 1 RGC C1 C1 C 0 1 N N N 134.765 14.856 5.767 3.115 -3.656 -3.726 C1 RGC 2 RGC O25 O25 O 0 1 N N N 135.823 15.586 5.314 2.439 -3.322 -2.595 O25 RGC 3 RGC C2 C2 C 0 1 N N N 135.252 13.562 6.383 3.942 -4.841 -3.409 C2 RGC 4 RGC C3 C3 C 0 1 N N N 134.332 12.698 6.813 4.732 -5.380 -4.349 C3 RGC 5 RGC C4 C4 C 0 1 N N N 134.785 11.372 7.420 5.582 -6.520 -4.077 C4 RGC 6 RGC C5 C5 C 0 1 N N N 133.943 10.418 7.869 6.365 -7.190 -4.945 C5 RGC 7 RGC C38 C38 C 0 1 N N N 132.380 10.553 7.851 6.530 -6.872 -6.407 C38 RGC 8 RGC C6 C6 C 0 1 N N N 134.652 9.171 8.397 7.196 -8.362 -4.444 C6 RGC 9 RGC C7 C7 C 0 1 N N R 134.484 9.030 9.925 6.365 -9.642 -4.279 C7 RGC 10 RGC O7 O7 O 0 1 N N N 133.068 8.520 10.091 5.979 -10.137 -5.562 O7 RGC 11 RGC C48 C48 C 0 1 N N N 132.585 8.620 11.528 7.112 -10.457 -6.352 C48 RGC 12 RGC C8 C8 C 0 1 N N N 135.486 7.998 10.452 7.182 -10.745 -3.584 C8 RGC 13 RGC C9 C9 C 0 1 N N N 136.874 8.511 10.373 6.296 -11.845 -3.051 C9 RGC 14 RGC C39 C39 C 0 1 N N N 137.755 7.930 9.583 6.142 -13.018 -3.682 C39 RGC 15 RGC C40 C40 C 0 1 N N N 139.149 8.423 9.445 5.287 -14.079 -3.115 C40 RGC 16 RGC O40 O40 O 0 1 N N N 139.952 7.923 8.698 5.345 -15.227 -3.541 O40 RGC 17 RGC C10 C10 C 0 1 N N N 137.239 9.744 11.153 5.573 -11.588 -1.759 C10 RGC 18 RGC C11 C11 C 0 1 N N R 138.741 9.935 11.343 4.234 -12.319 -1.811 C11 RGC 19 RGC O11 O11 O 0 1 N N N 139.536 9.528 10.178 4.454 -13.719 -2.102 O11 RGC 20 RGC C12 C12 C 0 1 N N R 139.175 11.359 11.612 3.414 -12.184 -0.501 C12 RGC 21 RGC C41 C41 C 0 1 N N N 140.647 11.436 12.018 4.042 -12.998 0.645 C41 RGC 22 RGC C13 C13 C 0 1 N N S 138.431 12.111 12.697 1.928 -12.601 -0.711 C13 RGC 23 RGC O13 O13 O 0 1 N N N 138.197 11.381 13.870 1.263 -12.682 0.553 O13 RGC 24 RGC C49 C49 C 0 1 N N N 137.254 11.375 14.936 1.235 -11.420 1.200 C49 RGC 25 RGC C14 C14 C 0 1 N N N 138.699 13.564 13.045 1.155 -11.591 -1.587 C14 RGC 26 RGC C15 C15 C 0 1 N N S 138.353 14.556 11.882 -0.312 -11.988 -1.835 C15 RGC 27 RGC O15 O15 O 0 1 N N N 139.032 15.781 12.300 -0.319 -13.265 -2.479 O15 RGC 28 RGC C50 C50 C 0 1 N N N 139.107 16.820 11.285 -1.640 -13.761 -2.620 C50 RGC 29 RGC C16 C16 C 0 1 N N N 136.798 14.721 12.036 -1.117 -11.034 -2.683 C16 RGC 30 RGC C17 C17 C 0 1 N N N 136.142 14.424 10.920 -0.742 -9.825 -3.130 C17 RGC 31 RGC C18 C18 C 0 1 N N S 134.623 14.562 10.911 -1.617 -8.948 -3.999 C18 RGC 32 RGC C42 C42 C 0 1 N N N 133.995 13.214 10.707 -0.847 -8.534 -5.256 C42 RGC 33 RGC C19 C19 C 0 1 N N S 134.147 15.581 9.856 -2.191 -7.727 -3.240 C19 RGC 34 RGC O19 O19 O 0 1 N N N 132.719 15.711 9.911 -3.096 -8.228 -2.252 O19 RGC 35 RGC C51 C51 C 0 1 N N N 131.968 15.260 8.781 -4.066 -9.084 -2.833 C51 RGC 36 RGC C20 C20 C 0 1 N N N 134.742 16.934 10.181 -1.146 -6.800 -2.586 C20 RGC 37 RGC C21 C21 C 0 1 N N R 134.545 18.012 9.141 -1.775 -5.495 -2.060 C21 RGC 38 RGC O21 O21 O 0 1 N N N 134.809 19.267 9.717 -2.658 -5.794 -0.980 O21 RGC 39 RGC C52 C52 C 0 1 N N N 134.219 20.509 9.357 -3.300 -4.623 -0.498 C52 RGC 40 RGC C22 C22 C 0 1 N N N 135.347 17.911 7.882 -0.737 -4.530 -1.556 C22 RGC 41 RGC C23 C23 C 0 1 N N N 134.977 18.004 6.607 -0.498 -3.340 -2.129 C23 RGC 42 RGC C24 C24 C 0 1 N N S 135.926 17.947 5.402 0.486 -2.319 -1.599 C24 RGC 43 RGC C43 C43 C 0 1 N N N 135.591 19.254 4.693 -0.281 -1.031 -1.290 C43 RGC 44 RGC C25 C25 C 0 1 N N S 135.485 16.745 4.539 1.634 -2.115 -2.616 C25 RGC 45 RGC C26 C26 C 0 1 N N S 136.343 16.678 3.210 2.557 -0.951 -2.259 C26 RGC 46 RGC C44 C44 C 0 1 N N N 137.859 16.457 3.445 3.136 -1.167 -0.858 C44 RGC 47 RGC C27 C27 C 0 1 N N S 135.812 15.495 2.352 3.661 -0.775 -3.335 C27 RGC 48 RGC O27 O27 O 0 1 N N N 134.424 15.817 2.033 3.043 -0.635 -4.617 O27 RGC 49 RGC C53 C53 C 0 1 N N N 133.517 14.726 2.168 2.259 0.545 -4.683 C53 RGC 50 RGC C28 C28 C 0 1 N N S 136.554 15.367 0.988 4.659 0.395 -3.111 C28 RGC 51 RGC C45 C45 C 0 1 N N N 135.997 14.142 0.198 5.457 0.251 -1.809 C45 RGC 52 RGC C29 C29 C 0 1 N N N 136.575 16.615 0.096 5.608 0.506 -4.329 C29 RGC 53 RGC C30 C30 C 0 1 N N N 137.425 16.370 -1.180 6.536 -0.699 -4.494 C30 RGC 54 RGC C31 C31 C 0 1 N N N 137.691 17.730 -1.883 7.475 -0.551 -5.683 C31 RGC 55 RGC O31 O31 O 0 1 N N N 137.382 18.801 -1.451 7.476 0.452 -6.397 O31 RGC 56 RGC C32 C32 C 0 1 N N R 138.441 17.399 -3.159 8.415 -1.729 -5.951 C32 RGC 57 RGC C46 C46 C 0 1 N N N 139.632 18.457 -3.240 9.685 -1.583 -5.110 C46 RGC 58 RGC C33 C33 C 0 1 N N R 137.521 17.648 -4.421 8.673 -1.842 -7.468 C33 RGC 59 RGC O33 O33 O 0 1 N N N 136.413 16.788 -4.179 9.336 -0.660 -7.911 O33 RGC 60 RGC C54 C54 C 0 1 N N N 135.241 17.285 -4.823 9.639 -0.726 -9.297 C54 RGC 61 RGC C34 C34 C 0 1 N N N 138.258 17.146 -5.727 7.368 -2.043 -8.258 C34 RGC 62 RGC C35 C35 C 0 1 N N N 138.917 15.739 -5.663 6.617 -3.322 -7.883 C35 RGC 63 RGC O2 O2 O 0 1 N N N ? ? ? 4.449 -4.260 -7.961 O2 RGC 64 RGC C36 C36 C 0 1 N N N ? ? ? 5.337 -3.507 -8.655 C36 RGC 65 RGC O3 O3 O 0 1 N N N ? ? ? 5.119 -3.039 -9.763 O3 RGC 66 RGC H2 H2 H 0 1 N N N 136.299 13.242 6.521 3.897 -5.242 -2.401 H2 RGC 67 RGC H3 H3 H 0 1 N N N 133.294 13.047 6.679 4.752 -4.953 -5.345 H3 RGC 68 RGC H4 H4 H 0 1 N N N 135.838 11.070 7.549 5.568 -6.865 -3.043 H4 RGC 69 RGC H381 1H38 H 0 0 N N N 132.083 10.786 6.802 6.698 -7.793 -6.957 H381 RGC 70 RGC H382 2H38 H 0 0 N N N 131.684 9.765 8.222 7.378 -6.205 -6.536 H382 RGC 71 RGC H383 3H38 H 0 0 N N N 132.126 11.495 8.390 5.630 -6.385 -6.771 H383 RGC 72 RGC H61 1H6 H 0 1 N N N 135.727 9.157 8.102 8.029 -8.540 -5.136 H61 RGC 73 RGC H62 2H6 H 0 1 N N N 134.314 8.253 7.863 7.649 -8.085 -3.482 H62 RGC 74 RGC H7 H7 H 0 1 N N N 134.662 9.981 10.480 5.450 -9.432 -3.711 H7 RGC 75 RGC H481 1H48 H 0 0 N N N 132.687 9.661 11.916 7.156 -11.538 -6.505 H481 RGC 76 RGC H482 2H48 H 0 0 N N N 131.542 8.244 11.650 8.019 -10.113 -5.848 H482 RGC 77 RGC H483 3H48 H 0 0 N N N 133.284 8.102 12.225 7.024 -9.958 -7.320 H483 RGC 78 RGC H81 1H8 H 0 1 N N N 135.380 7.019 9.929 7.754 -10.333 -2.744 H81 RGC 79 RGC H82 2H8 H 0 1 N N N 135.229 7.668 11.485 7.913 -11.163 -4.288 H82 RGC 80 RGC H39 H39 H 0 1 N N N 137.338 7.057 9.053 6.668 -13.243 -4.604 H39 RGC 81 RGC H101 1H10 H 0 0 N N N 136.715 9.754 12.137 6.209 -11.940 -0.940 H101 RGC 82 RGC H102 2H10 H 0 0 N N N 136.785 10.650 10.689 5.396 -10.517 -1.610 H102 RGC 83 RGC H11 H11 H 0 1 N N N 138.928 9.288 12.232 3.657 -11.910 -2.647 H11 RGC 84 RGC H12 H12 H 0 1 N N N 138.950 11.840 10.632 3.424 -11.131 -0.188 H12 RGC 85 RGC H411 1H41 H 0 0 N N N 141.303 10.948 11.260 4.483 -13.923 0.262 H411 RGC 86 RGC H412 2H41 H 0 0 N N N 140.967 12.486 12.216 4.828 -12.420 1.141 H412 RGC 87 RGC H413 3H41 H 0 0 N N N 140.863 10.774 12.889 3.284 -13.260 1.390 H413 RGC 88 RGC H13 H13 H 0 1 N N N 137.522 12.220 12.061 1.888 -13.600 -1.157 H13 RGC 89 RGC H491 1H49 H 0 0 N N N 136.281 11.290 14.399 1.895 -10.726 0.675 H491 RGC 90 RGC H492 2H49 H 0 0 N N N 137.068 10.794 15.869 1.558 -11.534 2.237 H492 RGC 91 RGC H493 3H49 H 0 0 N N N 137.302 12.425 15.309 0.213 -11.033 1.179 H493 RGC 92 RGC H141 1H14 H 0 0 N N N 139.753 13.702 13.382 1.651 -11.492 -2.557 H141 RGC 93 RGC H142 2H14 H 0 0 N N N 138.166 13.851 13.982 1.178 -10.611 -1.094 H142 RGC 94 RGC H15 H15 H 0 1 N N N 138.634 14.270 10.842 -0.827 -12.104 -0.874 H15 RGC 95 RGC H501 1H50 H 0 0 N N N 138.087 17.057 10.901 -2.150 -13.219 -3.420 H501 RGC 96 RGC H502 2H50 H 0 0 N N N 139.625 17.755 11.604 -2.180 -13.633 -1.678 H502 RGC 97 RGC H503 3H50 H 0 0 N N N 139.576 16.418 10.357 -1.596 -14.823 -2.872 H503 RGC 98 RGC H16 H16 H 0 1 N N N 136.187 15.035 12.899 -2.115 -11.385 -2.943 H16 RGC 99 RGC H17 H17 H 0 1 N N N 136.790 14.098 10.089 0.239 -9.432 -2.880 H17 RGC 100 RGC H18 H18 H 0 1 N N N 134.296 14.960 11.900 -2.476 -9.547 -4.335 H18 RGC 101 RGC H421 1H42 H 0 0 N N N 134.345 12.469 11.459 -1.525 -8.442 -6.109 H421 RGC 102 RGC H422 2H42 H 0 0 N N N 132.885 13.315 10.700 -0.352 -7.571 -5.103 H422 RGC 103 RGC H423 3H42 H 0 0 N N N 134.376 12.707 9.790 -0.084 -9.279 -5.501 H423 RGC 104 RGC H19 H19 H 0 1 N N N 134.463 15.232 8.845 -2.793 -7.144 -3.950 H19 RGC 105 RGC H511 1H51 H 0 0 N N N 132.233 14.199 8.563 -3.777 -9.319 -3.860 H511 RGC 106 RGC H512 2H51 H 0 0 N N N 130.858 15.361 8.824 -5.041 -8.591 -2.821 H512 RGC 107 RGC H513 3H51 H 0 0 N N N 132.348 15.764 7.862 -4.119 -10.007 -2.251 H513 RGC 108 RGC H201 1H20 H 0 0 N N N 135.828 16.824 10.411 -0.364 -6.548 -3.311 H201 RGC 109 RGC H202 2H20 H 0 0 N N N 134.362 17.287 11.168 -0.679 -7.326 -1.744 H202 RGC 110 RGC H21 H21 H 0 1 N N N 133.485 17.874 8.823 -2.374 -5.037 -2.856 H21 RGC 111 RGC H521 1H52 H 0 0 N N N 133.116 20.361 9.429 -3.031 -3.773 -1.130 H521 RGC 112 RGC H522 2H52 H 0 0 N N N 134.428 21.504 9.814 -2.992 -4.436 0.533 H522 RGC 113 RGC H523 3H52 H 0 0 N N N 134.391 20.628 8.262 -4.382 -4.771 -0.532 H523 RGC 114 RGC H22 H22 H 0 1 N N N 136.435 17.731 7.897 -0.182 -4.816 -0.666 H22 RGC 115 RGC H23 H23 H 0 1 N N N 133.883 18.129 6.549 -1.058 -3.062 -3.020 H23 RGC 116 RGC H24 H24 H 0 1 N N N 137.011 17.835 5.633 0.913 -2.694 -0.659 H24 RGC 117 RGC H431 1H43 H 0 0 N N N 135.673 20.172 5.321 -0.753 -1.092 -0.304 H431 RGC 118 RGC H432 2H43 H 0 0 N N N 136.280 19.213 3.818 0.395 -0.170 -1.295 H432 RGC 119 RGC H433 3H43 H 0 0 N N N 134.514 19.399 4.445 -1.063 -0.860 -2.036 H433 RGC 120 RGC H25 H25 H 0 1 N N N 134.404 16.818 4.275 1.220 -1.958 -3.621 H25 RGC 121 RGC H26 H26 H 0 1 N N N 136.234 17.667 2.706 1.930 -0.048 -2.238 H26 RGC 122 RGC H441 1H44 H 0 0 N N N 138.029 15.547 4.066 2.337 -1.368 -0.135 H441 RGC 123 RGC H442 2H44 H 0 0 N N N 138.463 16.410 2.509 3.825 -2.018 -0.843 H442 RGC 124 RGC H443 3H44 H 0 0 N N N 138.265 17.235 4.133 3.674 -0.283 -0.502 H443 RGC 125 RGC H27 H27 H 0 1 N N N 135.952 14.548 2.923 4.241 -1.706 -3.377 H27 RGC 126 RGC H531 1H53 H 0 0 N N N 133.588 14.287 3.190 2.429 1.146 -3.786 H531 RGC 127 RGC H532 2H53 H 0 0 N N N 132.457 14.972 1.924 1.202 0.278 -4.761 H532 RGC 128 RGC H533 3H53 H 0 0 N N N 133.863 13.857 1.561 2.554 1.119 -5.564 H533 RGC 129 RGC H28 H28 H 0 1 N N N 137.624 15.223 1.265 4.086 1.328 -3.054 H28 RGC 130 RGC H451 1H45 H 0 0 N N N 134.891 14.193 0.071 6.196 1.050 -1.700 H451 RGC 131 RGC H452 2H45 H 0 0 N N N 136.528 14.050 -0.778 5.982 -0.708 -1.761 H452 RGC 132 RGC H453 3H45 H 0 0 N N N 136.048 13.201 0.793 4.801 0.316 -0.935 H453 RGC 133 RGC H291 1H29 H 0 0 N N N 136.922 17.515 0.655 5.003 0.607 -5.240 H291 RGC 134 RGC H292 2H29 H 0 0 N N N 135.545 16.959 -0.155 6.211 1.420 -4.257 H292 RGC 135 RGC H301 1H30 H 0 0 N N N 136.958 15.624 -1.864 7.160 -0.828 -3.604 H301 RGC 136 RGC H302 2H30 H 0 0 N N N 138.367 15.814 -0.962 5.939 -1.606 -4.641 H302 RGC 137 RGC H32 H32 H 0 1 N N N 138.778 16.336 -3.151 7.894 -2.631 -5.604 H32 RGC 138 RGC H461 1H46 H 0 0 N N N 140.279 18.475 -2.332 10.274 -0.708 -5.406 H461 RGC 139 RGC H462 2H46 H 0 0 N N N 140.183 18.214 -4.178 9.431 -1.459 -4.051 H462 RGC 140 RGC H463 3H46 H 0 0 N N N 139.294 19.518 -3.181 10.321 -2.468 -5.197 H463 RGC 141 RGC H33 H33 H 0 1 N N N 137.253 18.721 -4.562 9.347 -2.686 -7.657 H33 RGC 142 RGC H541 1H54 H 0 0 N N N 135.406 17.450 -5.913 9.077 0.045 -9.830 H541 RGC 143 RGC H542 2H54 H 0 0 N N N 134.373 16.611 -4.633 9.378 -1.715 -9.681 H542 RGC 144 RGC H543 3H54 H 0 0 N N N 135.021 18.337 -4.527 10.709 -0.554 -9.435 H543 RGC 145 RGC H341 1H34 H 0 0 N N N 139.017 17.900 -6.040 7.611 -2.100 -9.326 H341 RGC 146 RGC H342 2H34 H 0 0 N N N 137.556 17.190 -6.592 6.707 -1.181 -8.115 H342 RGC 147 RGC H351 1H35 H 0 0 N N N 139.691 15.363 -4.954 6.388 -3.346 -6.811 H351 RGC 148 RGC H352 2H35 H 0 0 N N N 139.643 15.276 -6.371 7.246 -4.198 -8.081 H352 RGC 149 RGC HO2 HO2 H 0 1 N N N -0.943 -0.107 0.038 3.610 -4.385 -8.454 HO2 RGC 150 # # 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 RGC O1 C1 DOUB N N 1 RGC C1 O25 SING N N 2 RGC C1 C2 SING N N 3 RGC O25 C25 SING N N 4 RGC C2 C3 DOUB N E 5 RGC C2 H2 SING N N 6 RGC C3 C4 SING N N 7 RGC C3 H3 SING N N 8 RGC C4 C5 DOUB N E 9 RGC C4 H4 SING N N 10 RGC C5 C38 SING N N 11 RGC C5 C6 SING N N 12 RGC C38 H381 SING N N 13 RGC C38 H382 SING N N 14 RGC C38 H383 SING N N 15 RGC C6 C7 SING N N 16 RGC C6 H61 SING N N 17 RGC C6 H62 SING N N 18 RGC C7 O7 SING N N 19 RGC C7 C8 SING N N 20 RGC C7 H7 SING N N 21 RGC O7 C48 SING N N 22 RGC C48 H481 SING N N 23 RGC C48 H482 SING N N 24 RGC C48 H483 SING N N 25 RGC C8 C9 SING N N 26 RGC C8 H81 SING N N 27 RGC C8 H82 SING N N 28 RGC C9 C39 DOUB N N 29 RGC C9 C10 SING N N 30 RGC C39 C40 SING N N 31 RGC C39 H39 SING N N 32 RGC C40 O40 DOUB N N 33 RGC C40 O11 SING N N 34 RGC C10 C11 SING N N 35 RGC C10 H101 SING N N 36 RGC C10 H102 SING N N 37 RGC C11 O11 SING N N 38 RGC C11 C12 SING N N 39 RGC C11 H11 SING N N 40 RGC C12 C41 SING N N 41 RGC C12 C13 SING N N 42 RGC C12 H12 SING N N 43 RGC C41 H411 SING N N 44 RGC C41 H412 SING N N 45 RGC C41 H413 SING N N 46 RGC C13 O13 SING N N 47 RGC C13 C14 SING N N 48 RGC C13 H13 SING N N 49 RGC O13 C49 SING N N 50 RGC C49 H491 SING N N 51 RGC C49 H492 SING N N 52 RGC C49 H493 SING N N 53 RGC C14 C15 SING N N 54 RGC C14 H141 SING N N 55 RGC C14 H142 SING N N 56 RGC C15 O15 SING N N 57 RGC C15 C16 SING N N 58 RGC C15 H15 SING N N 59 RGC O15 C50 SING N N 60 RGC C50 H501 SING N N 61 RGC C50 H502 SING N N 62 RGC C50 H503 SING N N 63 RGC C16 C17 DOUB N E 64 RGC C16 H16 SING N N 65 RGC C17 C18 SING N N 66 RGC C17 H17 SING N N 67 RGC C18 C42 SING N N 68 RGC C18 C19 SING N N 69 RGC C18 H18 SING N N 70 RGC C42 H421 SING N N 71 RGC C42 H422 SING N N 72 RGC C42 H423 SING N N 73 RGC C19 O19 SING N N 74 RGC C19 C20 SING N N 75 RGC C19 H19 SING N N 76 RGC O19 C51 SING N N 77 RGC C51 H511 SING N N 78 RGC C51 H512 SING N N 79 RGC C51 H513 SING N N 80 RGC C20 C21 SING N N 81 RGC C20 H201 SING N N 82 RGC C20 H202 SING N N 83 RGC C21 O21 SING N N 84 RGC C21 C22 SING N N 85 RGC C21 H21 SING N N 86 RGC O21 C52 SING N N 87 RGC C52 H521 SING N N 88 RGC C52 H522 SING N N 89 RGC C52 H523 SING N N 90 RGC C22 C23 DOUB N E 91 RGC C22 H22 SING N N 92 RGC C23 C24 SING N N 93 RGC C23 H23 SING N N 94 RGC C24 C43 SING N N 95 RGC C24 C25 SING N N 96 RGC C24 H24 SING N N 97 RGC C43 H431 SING N N 98 RGC C43 H432 SING N N 99 RGC C43 H433 SING N N 100 RGC C25 C26 SING N N 101 RGC C25 H25 SING N N 102 RGC C26 C44 SING N N 103 RGC C26 C27 SING N N 104 RGC C26 H26 SING N N 105 RGC C44 H441 SING N N 106 RGC C44 H442 SING N N 107 RGC C44 H443 SING N N 108 RGC C27 O27 SING N N 109 RGC C27 C28 SING N N 110 RGC C27 H27 SING N N 111 RGC O27 C53 SING N N 112 RGC C53 H531 SING N N 113 RGC C53 H532 SING N N 114 RGC C53 H533 SING N N 115 RGC C28 C45 SING N N 116 RGC C28 C29 SING N N 117 RGC C28 H28 SING N N 118 RGC C45 H451 SING N N 119 RGC C45 H452 SING N N 120 RGC C45 H453 SING N N 121 RGC C29 C30 SING N N 122 RGC C29 H291 SING N N 123 RGC C29 H292 SING N N 124 RGC C30 C31 SING N N 125 RGC C30 H301 SING N N 126 RGC C30 H302 SING N N 127 RGC C31 O31 DOUB N N 128 RGC C31 C32 SING N N 129 RGC C32 C46 SING N N 130 RGC C32 C33 SING N N 131 RGC C32 H32 SING N N 132 RGC C46 H461 SING N N 133 RGC C46 H462 SING N N 134 RGC C46 H463 SING N N 135 RGC C33 O33 SING N N 136 RGC C33 C34 SING N N 137 RGC C33 H33 SING N N 138 RGC O33 C54 SING N N 139 RGC C54 H541 SING N N 140 RGC C54 H542 SING N N 141 RGC C54 H543 SING N N 142 RGC C34 C35 SING N N 143 RGC C34 H341 SING N N 144 RGC C34 H342 SING N N 145 RGC C35 C36 SING N N 146 RGC C35 H351 SING N N 147 RGC C35 H352 SING N N 148 RGC O2 C36 SING N N 149 RGC O2 HO2 SING N N 150 RGC C36 O3 DOUB N N 151 # # 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 RGC SMILES ACDLabs 10.04 "O=C(O)CCC(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" RGC SMILES_CANONICAL CACTVS 3.341 "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](CCC(O)=O)OC)/C" RGC SMILES CACTVS 3.341 "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](CCC(O)=O)OC)C" RGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "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](CCC(=O)O)OC)OC)/C)OC)C)OC)OC" RGC SMILES "OpenEye OEToolkits" 1.5.0 "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(CCC(=O)O)OC)OC)C)OC)C)OC)OC" RGC InChI InChI 1.03 "InChI=1S/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,51-,52-/m0/s1" RGC InChIKey InChI 1.03 QTLSHCJDXCYLJK-VRWAWWQJSA-N # # 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 RGC "SYSTEMATIC NAME" ACDLabs 10.04 "(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]dodecanoic acid" RGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(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]dodecanoic 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 RGC "Create component" 2005-08-30 RCSB RGC "Modify descriptor" 2011-06-04 RCSB RGC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RGC _pdbx_chem_comp_synonyms.name "(4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,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)DODECANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##