data_SPR # _chem_comp.id SPR _chem_comp.name "SPIRAMYCIN I" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C43 H74 N2 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-11-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 843.053 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SPR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1KD1 _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 SPR C18 C18 C 0 1 N N N 66.559 130.561 90.211 1.808 0.861 -2.882 C18 SPR 1 SPR C19 C19 C 0 1 N N N 68.006 130.134 90.259 0.873 1.094 -4.040 C19 SPR 2 SPR O19 O19 O 0 1 N N N 68.557 130.877 89.267 0.609 2.220 -4.387 O19 SPR 3 SPR C1 C1 C 0 1 N N N 68.555 136.410 91.806 1.142 4.450 0.951 C1 SPR 4 SPR C2 C2 C 0 1 N N N 68.054 135.368 92.788 0.608 4.103 -0.416 C2 SPR 5 SPR C3 C3 C 0 1 N N R 67.849 133.959 92.226 -0.228 2.825 -0.327 C3 SPR 6 SPR C4 C4 C 0 1 N N S 66.799 133.096 93.019 -0.141 2.066 -1.653 C4 SPR 7 SPR C5 C5 C 0 1 N N S 66.634 131.771 92.246 -0.167 0.561 -1.381 C5 SPR 8 SPR C6 C6 C 0 1 N N R 66.277 131.877 90.879 1.140 -0.068 -1.866 C6 SPR 9 SPR C7 C7 C 0 1 N N N 64.674 132.236 90.775 2.077 -0.280 -0.675 C7 SPR 10 SPR C8 C8 C 0 1 N N R 64.044 132.296 89.350 2.891 -1.558 -0.887 C8 SPR 11 SPR C9 C9 C 0 1 N N S 64.661 133.165 88.224 4.285 -1.380 -0.280 C9 SPR 12 SPR C10 C10 C 0 1 N N N 64.707 134.653 88.731 4.540 0.086 -0.036 C10 SPR 13 SPR C11 C11 C 0 1 N N N 65.802 135.445 88.700 4.176 0.641 1.115 C11 SPR 14 SPR C12 C12 C 0 1 N N N 65.925 136.798 89.286 4.421 2.073 1.350 C12 SPR 15 SPR C13 C13 C 0 1 N N N 67.164 137.485 89.119 4.021 2.638 2.483 C13 SPR 16 SPR C14 C14 C 0 1 N N N 67.372 138.910 89.752 4.270 4.106 2.721 C14 SPR 17 SPR C15 C15 C 0 1 N N R 68.381 138.620 90.957 2.981 4.888 2.463 C15 SPR 18 SPR C16 C16 C 0 1 N N N 68.806 139.691 91.998 3.273 6.389 2.529 C16 SPR 19 SPR C17 C17 C 0 1 N N N 66.259 133.248 95.208 -0.944 3.689 -3.062 C17 SPR 20 SPR C20 C20 C 0 1 N N N 62.546 132.620 89.413 3.020 -1.839 -2.385 C20 SPR 21 SPR O1 O1 O 0 1 N N N 69.507 136.141 91.069 0.378 4.636 1.868 O1 SPR 22 SPR O3 O3 O 0 1 N N N 69.129 133.321 92.315 -1.591 3.165 -0.062 O3 SPR 23 SPR O15 O15 O 0 1 N N N 67.968 137.466 91.832 2.466 4.552 1.148 O15 SPR 24 SPR O4 O4 O 0 1 N N N 67.299 132.827 94.351 -1.251 2.421 -2.479 O4 SPR 25 SPR C1A C1A C 0 1 N N S 65.835 130.027 94.063 -2.387 0.011 -1.190 C1A SPR 26 SPR C2A C2A C 0 1 N N R 64.528 129.405 94.670 -3.634 -0.491 -1.922 C2A SPR 27 SPR C3A C3A C 0 1 N N R 65.038 128.402 95.822 -4.835 -0.411 -0.974 C3A SPR 28 SPR C4A C4A C 0 1 N N S 65.757 127.190 95.220 -4.491 -1.162 0.317 C4A SPR 29 SPR C5A C5A C 0 1 N N R 66.966 128.084 94.576 -3.179 -0.611 0.880 C5A SPR 30 SPR C6A C6A C 0 1 N N N 67.896 127.111 93.857 -2.845 -1.333 2.187 C6A SPR 31 SPR C7A C7A C 0 1 N N N 64.167 127.926 97.860 -6.464 -0.102 -2.650 C7A SPR 32 SPR C8A C8A C 0 1 N N N 62.793 128.604 96.751 -5.530 -2.236 -2.294 C8A SPR 33 SPR O1A O1A O 0 1 N N N 65.555 130.882 92.975 -1.267 -0.029 -2.077 O1A SPR 34 SPR O2A O2A O 0 1 N N N 63.846 130.523 95.172 -3.875 0.325 -3.070 O2A SPR 35 SPR N3A N3A N 0 1 N N N 63.916 127.682 96.508 -6.008 -1.030 -1.606 N3A SPR 36 SPR O4A O4A O 0 1 N N N 66.099 126.311 96.351 -5.537 -0.978 1.273 O4A SPR 37 SPR O5A O5A O 0 1 N N N 66.637 128.940 93.614 -2.126 -0.818 -0.059 O5A SPR 38 SPR C1B C1B C 0 1 N N S 66.291 125.086 95.942 -5.968 -2.281 1.670 C1B SPR 39 SPR C2B C2B C 0 1 N N N 67.794 124.701 95.769 -6.736 -2.182 2.990 C2B SPR 40 SPR C3B C3B C 0 1 N N R 68.507 124.501 97.162 -7.938 -1.249 2.800 C3B SPR 41 SPR C4B C4B C 0 1 N N S 67.650 123.574 98.020 -8.758 -1.742 1.603 C4B SPR 42 SPR C5B C5B C 0 1 N N S 66.184 124.129 98.149 -7.837 -1.874 0.388 C5B SPR 43 SPR C6B C6B C 0 1 N N N 65.243 123.192 99.028 -8.653 -2.336 -0.821 C6B SPR 44 SPR C7B C7B C 0 1 N N N 69.959 124.009 96.985 -8.806 -1.267 4.060 C7B SPR 45 SPR O3B O3B O 0 1 N N N 68.580 125.781 97.726 -7.477 0.081 2.555 O3B SPR 46 SPR O4B O4B O 0 1 N N N 68.209 123.401 99.288 -9.798 -0.805 1.317 O4B SPR 47 SPR O5B O5B O 0 1 N N N 65.542 124.325 96.812 -6.814 -2.828 0.660 O5B SPR 48 SPR C1C C1C C 0 1 N N R 64.839 132.375 86.046 6.359 -2.355 -0.385 C1C SPR 49 SPR C2C C2C C 0 1 N N N 64.229 130.874 86.218 7.394 -3.033 -1.285 C2C SPR 50 SPR C3C C3C C 0 1 N N N 64.960 130.030 85.261 8.544 -3.557 -0.417 C3C SPR 51 SPR C4C C4C C 0 1 N N S 64.933 130.800 83.769 9.079 -2.403 0.438 C4C SPR 52 SPR C5C C5C C 0 1 N N R 65.143 132.422 83.741 7.916 -1.772 1.208 C5C SPR 53 SPR C6C C6C C 0 1 N N N 64.745 133.192 82.492 8.444 -0.639 2.089 C6C SPR 54 SPR C7C C7C C 0 1 N N N 66.171 130.700 81.127 9.470 -4.072 2.056 C7C SPR 55 SPR C8C C8C C 0 1 N N N 66.819 129.289 82.983 11.195 -3.431 0.584 C8C SPR 56 SPR O1C O1C O 0 1 N N N 64.159 133.217 86.786 5.268 -1.891 -1.182 O1C SPR 57 SPR N4C N4C N 0 1 N N N 65.685 130.160 82.477 10.078 -2.915 1.386 N4C SPR 58 SPR O5C O5C O 0 1 N N N 64.460 133.098 84.855 6.957 -1.250 0.290 O5C SPR 59 SPR H181 1H18 H 0 0 N N N 65.986 129.799 90.759 2.040 1.813 -2.405 H181 SPR 60 SPR H182 2H18 H 0 0 N N N 66.269 130.650 89.154 2.728 0.402 -3.244 H182 SPR 61 SPR H19 H19 H 0 1 N N N 68.481 129.420 90.915 0.438 0.253 -4.561 H19 SPR 62 SPR H21 1H2 H 0 1 N N N 67.059 135.711 93.108 1.440 3.946 -1.102 H21 SPR 63 SPR H22 2H2 H 0 1 N N N 68.798 135.294 93.595 -0.014 4.920 -0.780 H22 SPR 64 SPR H3 H3 H 0 1 N N N 67.454 134.039 91.202 0.152 2.196 0.477 H3 SPR 65 SPR H4 H4 H 0 1 N N N 65.838 133.623 93.109 0.788 2.327 -2.160 H4 SPR 66 SPR H5 H5 H 0 1 N N N 67.639 131.323 92.248 -0.279 0.386 -0.311 H5 SPR 67 SPR H6 H6 H 0 1 N N N 66.856 132.671 90.384 0.928 -1.028 -2.337 H6 SPR 68 SPR H71 1H7 H 0 1 N N N 64.583 133.258 91.172 1.489 -0.371 0.238 H71 SPR 69 SPR H72 2H7 H 0 1 N N N 64.134 131.455 91.331 2.753 0.571 -0.589 H72 SPR 70 SPR H8 H8 H 0 1 N N N 64.288 131.272 89.031 2.388 -2.394 -0.402 H8 SPR 71 SPR H9 H9 H 0 1 N N N 65.596 132.603 88.083 4.342 -1.921 0.665 H9 SPR 72 SPR H10 H10 H 0 1 N N N 63.797 135.073 89.133 5.017 0.685 -0.797 H10 SPR 73 SPR H11 H11 H 0 1 N N N 66.673 135.051 88.198 3.702 0.042 1.879 H11 SPR 74 SPR H12 H12 H 0 1 N N N 65.104 137.250 89.822 4.928 2.663 0.600 H12 SPR 75 SPR H13 H13 H 0 1 N N N 67.962 137.025 88.556 3.518 2.048 3.234 H13 SPR 76 SPR H141 1H14 H 0 0 N N N 66.432 139.379 90.079 5.050 4.457 2.045 H141 SPR 77 SPR H142 2H14 H 0 0 N N N 67.797 139.620 89.027 4.588 4.258 3.753 H142 SPR 78 SPR H15 H15 H 0 1 N N N 69.238 138.478 90.282 2.241 4.629 3.221 H15 SPR 79 SPR H161 1H16 H 0 0 N N N 68.042 140.481 92.043 2.355 6.946 2.345 H161 SPR 80 SPR H162 2H16 H 0 0 N N N 69.770 140.129 91.700 3.659 6.641 3.516 H162 SPR 81 SPR H163 3H16 H 0 0 N N N 68.906 139.222 92.988 4.013 6.648 1.772 H163 SPR 82 SPR H171 1H17 H 0 0 N N N 65.453 132.500 95.201 0.060 3.660 -3.487 H171 SPR 83 SPR H172 2H17 H 0 0 N N N 65.866 134.215 94.860 -1.665 3.912 -3.849 H172 SPR 84 SPR H173 3H17 H 0 0 N N N 66.648 133.357 96.231 -0.992 4.462 -2.295 H173 SPR 85 SPR H201 1H20 H 0 0 N N N 61.977 131.819 88.918 3.660 -2.708 -2.538 H201 SPR 86 SPR H202 2H20 H 0 0 N N N 62.356 133.575 88.902 2.033 -2.037 -2.804 H202 SPR 87 SPR H203 3H20 H 0 0 N N N 62.231 132.698 90.464 3.458 -0.973 -2.881 H203 SPR 88 SPR HO3 HO3 H 0 1 N N N 69.474 133.180 91.441 -1.602 3.641 0.779 HO3 SPR 89 SPR H1A H1A H 0 1 N N N 66.346 130.632 94.827 -2.550 1.036 -0.858 H1A SPR 90 SPR H2A H2A H 0 1 N N N 63.872 128.841 93.991 -3.484 -1.525 -2.234 H2A SPR 91 SPR H3A H3A H 0 1 N N N 65.637 129.053 96.476 -5.052 0.632 -0.744 H3A SPR 92 SPR H4A H4A H 0 1 N N N 65.288 126.499 94.504 -4.377 -2.225 0.101 H4A SPR 93 SPR H5A H5A H 0 1 N N N 67.366 128.657 95.426 -3.288 0.456 1.073 H5A SPR 94 SPR H6A1 1H6A H 0 0 N N N 67.407 126.129 93.776 -1.857 -1.025 2.530 H6A1 SPR 95 SPR H6A2 2H6A H 0 0 N N N 68.831 127.009 94.427 -3.588 -1.079 2.943 H6A2 SPR 96 SPR H6A3 3H6A H 0 0 N N N 68.120 127.493 92.850 -2.851 -2.410 2.019 H6A3 SPR 97 SPR H7A1 1H7A H 0 0 N N N 63.752 127.105 98.464 -7.436 -0.423 -3.023 H7A1 SPR 98 SPR H7A2 2H7A H 0 0 N N N 63.694 128.874 98.155 -6.548 0.902 -2.233 H7A2 SPR 99 SPR H7A3 3H7A H 0 0 N N N 65.252 127.990 98.026 -5.745 -0.095 -3.469 H7A3 SPR 100 SPR H8A1 1H8A H 0 0 N N N 61.855 128.133 96.424 -4.952 -2.846 -1.599 H8A1 SPR 101 SPR H8A2 2H8A H 0 0 N N N 62.953 129.534 96.186 -6.383 -2.810 -2.658 H8A2 SPR 102 SPR H8A3 3H8A H 0 0 N N N 62.732 128.834 97.825 -4.900 -1.949 -3.136 H8A3 SPR 103 SPR HO2A HO2A H 0 0 N N N 63.692 130.409 96.102 -3.096 0.245 -3.638 HO2A SPR 104 SPR H1B H1B H 0 1 N N N 65.954 124.914 94.909 -5.099 -2.925 1.804 H1B SPR 105 SPR H2B1 1H2B H 0 0 N N N 68.301 125.519 95.237 -7.086 -3.172 3.283 H2B1 SPR 106 SPR H2B2 2H2B H 0 0 N N N 67.855 123.760 95.202 -6.082 -1.781 3.764 H2B2 SPR 107 SPR H4B H4B H 0 1 N N N 67.615 122.595 97.519 -9.195 -2.713 1.836 H4B SPR 108 SPR H5B H5B H 0 1 N N N 66.289 125.099 98.656 -7.382 -0.907 0.171 H5B SPR 109 SPR H6B1 1H6B H 0 0 N N N 65.059 122.250 98.491 -9.433 -1.604 -1.033 H6B1 SPR 110 SPR H6B2 2H6B H 0 0 N N N 64.286 123.703 99.212 -7.997 -2.430 -1.687 H6B2 SPR 111 SPR H6B3 3H6B H 0 0 N N N 65.734 122.976 99.988 -9.109 -3.301 -0.604 H6B3 SPR 112 SPR H7B1 1H7B H 0 0 N N N 70.082 123.041 97.492 -8.216 -0.930 4.913 H7B1 SPR 113 SPR H7B2 2H7B H 0 0 N N N 70.651 124.743 97.423 -9.659 -0.603 3.923 H7B2 SPR 114 SPR H7B3 3H7B H 0 0 N N N 70.179 123.892 95.914 -9.161 -2.281 4.242 H7B3 SPR 115 SPR HO3B HO3B H 0 0 N N N 68.597 125.710 98.673 -6.958 0.344 3.327 HO3B SPR 116 SPR HO4B HO4B H 0 0 N N N 69.155 123.362 99.215 -10.288 -1.153 0.560 HO4B SPR 117 SPR H1C1 1H1C H 0 0 N N N 65.910 132.170 86.190 5.992 -3.072 0.350 H1C1 SPR 118 SPR H2C1 1H2C H 0 0 N N N 63.146 130.855 86.026 6.929 -3.865 -1.814 H2C1 SPR 119 SPR H2C2 2H2C H 0 0 N N N 64.374 130.511 87.246 7.781 -2.312 -2.005 H2C2 SPR 120 SPR H3C1 1H3C H 0 0 N N N 64.490 129.038 85.188 8.179 -4.354 0.232 H3C1 SPR 121 SPR H3C2 2H3C H 0 0 N N N 65.999 129.895 85.596 9.340 -3.939 -1.056 H3C2 SPR 122 SPR H4C H4C H 0 1 N N N 63.869 130.556 83.634 9.538 -1.654 -0.207 H4C SPR 123 SPR H5C H5C H 0 1 N N N 66.241 132.455 83.802 7.444 -2.529 1.835 H5C SPR 124 SPR H6C1 1H6C H 0 0 N N N 63.782 132.813 82.119 8.997 0.072 1.475 H6C1 SPR 125 SPR H6C2 2H6C H 0 0 N N N 65.516 133.060 81.719 7.608 -0.131 2.569 H6C2 SPR 126 SPR H6C3 3H6C H 0 0 N N N 64.649 134.261 82.734 9.105 -1.050 2.852 H6C3 SPR 127 SPR H7C1 1H7C H 0 0 N N N 65.435 130.453 80.347 10.116 -4.402 2.869 H7C1 SPR 128 SPR H7C2 2H7C H 0 0 N N N 67.139 130.242 80.876 8.497 -3.789 2.459 H7C2 SPR 129 SPR H7C3 3H7C H 0 0 N N N 66.287 131.792 81.189 9.344 -4.883 1.339 H7C3 SPR 130 SPR H8C1 1H8C H 0 0 N N N 66.411 128.343 83.368 11.643 -2.614 0.017 H8C1 SPR 131 SPR H8C2 2H8C H 0 0 N N N 67.353 129.814 83.789 11.943 -3.870 1.243 H8C2 SPR 132 SPR H8C3 3H8C H 0 0 N N N 67.516 129.078 82.159 10.827 -4.191 -0.105 H8C3 SPR 133 # 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 SPR C18 C19 SING N N 1 SPR C18 C6 SING N N 2 SPR C18 H181 SING N N 3 SPR C18 H182 SING N N 4 SPR C19 O19 DOUB N N 5 SPR C19 H19 SING N N 6 SPR C1 C2 SING N N 7 SPR C1 O1 DOUB N N 8 SPR C1 O15 SING N N 9 SPR C2 C3 SING N N 10 SPR C2 H21 SING N N 11 SPR C2 H22 SING N N 12 SPR C3 C4 SING N N 13 SPR C3 O3 SING N N 14 SPR C3 H3 SING N N 15 SPR C4 C5 SING N N 16 SPR C4 O4 SING N N 17 SPR C4 H4 SING N N 18 SPR C5 C6 SING N N 19 SPR C5 O1A SING N N 20 SPR C5 H5 SING N N 21 SPR C6 C7 SING N N 22 SPR C6 H6 SING N N 23 SPR C7 C8 SING N N 24 SPR C7 H71 SING N N 25 SPR C7 H72 SING N N 26 SPR C8 C9 SING N N 27 SPR C8 C20 SING N N 28 SPR C8 H8 SING N N 29 SPR C9 C10 SING N N 30 SPR C9 O1C SING N N 31 SPR C9 H9 SING N N 32 SPR C10 C11 DOUB N E 33 SPR C10 H10 SING N N 34 SPR C11 C12 SING N N 35 SPR C11 H11 SING N N 36 SPR C12 C13 DOUB N E 37 SPR C12 H12 SING N N 38 SPR C13 C14 SING N N 39 SPR C13 H13 SING N N 40 SPR C14 C15 SING N N 41 SPR C14 H141 SING N N 42 SPR C14 H142 SING N N 43 SPR C15 C16 SING N N 44 SPR C15 O15 SING N N 45 SPR C15 H15 SING N N 46 SPR C16 H161 SING N N 47 SPR C16 H162 SING N N 48 SPR C16 H163 SING N N 49 SPR C17 O4 SING N N 50 SPR C17 H171 SING N N 51 SPR C17 H172 SING N N 52 SPR C17 H173 SING N N 53 SPR C20 H201 SING N N 54 SPR C20 H202 SING N N 55 SPR C20 H203 SING N N 56 SPR O3 HO3 SING N N 57 SPR C1A C2A SING N N 58 SPR C1A O1A SING N N 59 SPR C1A O5A SING N N 60 SPR C1A H1A SING N N 61 SPR C2A C3A SING N N 62 SPR C2A O2A SING N N 63 SPR C2A H2A SING N N 64 SPR C3A C4A SING N N 65 SPR C3A N3A SING N N 66 SPR C3A H3A SING N N 67 SPR C4A C5A SING N N 68 SPR C4A O4A SING N N 69 SPR C4A H4A SING N N 70 SPR C5A C6A SING N N 71 SPR C5A O5A SING N N 72 SPR C5A H5A SING N N 73 SPR C6A H6A1 SING N N 74 SPR C6A H6A2 SING N N 75 SPR C6A H6A3 SING N N 76 SPR C7A N3A SING N N 77 SPR C7A H7A1 SING N N 78 SPR C7A H7A2 SING N N 79 SPR C7A H7A3 SING N N 80 SPR C8A N3A SING N N 81 SPR C8A H8A1 SING N N 82 SPR C8A H8A2 SING N N 83 SPR C8A H8A3 SING N N 84 SPR O2A HO2A SING N N 85 SPR O4A C1B SING N N 86 SPR C1B C2B SING N N 87 SPR C1B O5B SING N N 88 SPR C1B H1B SING N N 89 SPR C2B C3B SING N N 90 SPR C2B H2B1 SING N N 91 SPR C2B H2B2 SING N N 92 SPR C3B C4B SING N N 93 SPR C3B C7B SING N N 94 SPR C3B O3B SING N N 95 SPR C4B C5B SING N N 96 SPR C4B O4B SING N N 97 SPR C4B H4B SING N N 98 SPR C5B C6B SING N N 99 SPR C5B O5B SING N N 100 SPR C5B H5B SING N N 101 SPR C6B H6B1 SING N N 102 SPR C6B H6B2 SING N N 103 SPR C6B H6B3 SING N N 104 SPR C7B H7B1 SING N N 105 SPR C7B H7B2 SING N N 106 SPR C7B H7B3 SING N N 107 SPR O3B HO3B SING N N 108 SPR O4B HO4B SING N N 109 SPR C1C C2C SING N N 110 SPR C1C O1C SING N N 111 SPR C1C O5C SING N N 112 SPR C1C H1C1 SING N N 113 SPR C2C C3C SING N N 114 SPR C2C H2C1 SING N N 115 SPR C2C H2C2 SING N N 116 SPR C3C C4C SING N N 117 SPR C3C H3C1 SING N N 118 SPR C3C H3C2 SING N N 119 SPR C4C C5C SING N N 120 SPR C4C N4C SING N N 121 SPR C4C H4C SING N N 122 SPR C5C C6C SING N N 123 SPR C5C O5C SING N N 124 SPR C5C H5C SING N N 125 SPR C6C H6C1 SING N N 126 SPR C6C H6C2 SING N N 127 SPR C6C H6C3 SING N N 128 SPR C7C N4C SING N N 129 SPR C7C H7C1 SING N N 130 SPR C7C H7C2 SING N N 131 SPR C7C H7C3 SING N N 132 SPR C8C N4C SING N N 133 SPR C8C H8C1 SING N N 134 SPR C8C H8C2 SING N N 135 SPR C8C H8C3 SING N N 136 # 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 SPR SMILES ACDLabs 10.04 "O=CCC4C(OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C2O)C)C(OC)C(O)CC(=O)OC(C)CC=CC=CC(OC3OC(C)C(N(C)C)CC3)C(C)C4" SPR SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C" SPR SMILES CACTVS 3.341 "CO[CH]1[CH](O)CC(=O)O[CH](C)CC=CC=C[CH](O[CH]2CC[CH]([CH](C)O2)N(C)C)[CH](C)C[CH](CC=O)[CH]1O[CH]3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH]([CH]3O)N(C)C" SPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C\C=C\C=C\[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C" SPR SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C" SPR InChI InChI 1.03 ;InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1 ; SPR InChIKey InChI 1.03 ACTOXUHEUCPTEW-CEUOBAOPSA-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 SPR "SYSTEMATIC NAME" ACDLabs 10.04 ;[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (non-preferred name) ; SPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-oxan-2-yl]oxy-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-10-[(2R,5S,6R)-5-dimethylamino-6-methyl-oxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SPR "Create component" 2001-11-14 RCSB SPR "Modify descriptor" 2011-06-04 RCSB #