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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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                1.02b ACTOXUHEUCPTEW-CEUOBAOPBV 
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 
# 
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
;
# 
