data_RIF
# 
_chem_comp.id                                    RIF 
_chem_comp.name                                  "RIFAMYCIN CGP 4832" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H65 N3 O15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-21 
_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                        936.051 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RIF 
_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        1FI1 
_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 
RIF C1   C1   C 0 1 N N N 85.853 70.498 56.180 -5.636 -0.417 -1.338 C1   RIF 1   
RIF C2   C2   C 0 1 N N R 84.899 72.756 55.346 -3.708 -2.018 -1.753 C2   RIF 2   
RIF C3   C3   C 0 1 N N N 84.311 75.322 54.772 -1.759 -3.532 -0.786 C3   RIF 3   
RIF C4   C4   C 0 1 N N S 84.911 76.644 55.226 -1.789 -4.884 -0.071 C4   RIF 4   
RIF C5   C5   C 0 1 N N N 85.352 77.555 54.099 -0.998 -5.918 -0.861 C5   RIF 5   
RIF C6   C6   C 0 1 N N N 88.089 74.945 57.765 -6.169 -5.386 -0.687 C6   RIF 6   
RIF C7   C7   C 0 1 N N N 85.197 67.243 55.895 -4.905 2.888  -1.159 C7   RIF 7   
RIF C8   C8   C 0 1 N N N 84.454 65.964 55.532 -4.791 4.302  -1.387 C8   RIF 8   
RIF C9   C9   C 0 1 N N N 83.200 65.651 56.017 -4.081 5.112  -0.570 C9   RIF 9   
RIF C10  C10  C 0 1 N N N 82.306 66.394 56.936 -3.393 4.661  0.631  C10  RIF 10  
RIF C11  C11  C 0 1 N N N 81.003 66.107 57.104 -2.451 5.417  1.203  C11  RIF 11  
RIF C12  C12  C 0 1 N N N 84.801 69.805 55.378 -4.875 0.635  -1.667 C12  RIF 12  
RIF C13  C13  C 0 1 N N S 79.895 66.857 57.887 -1.744 4.933  2.444  C13  RIF 13  
RIF C14  C14  C 0 1 N N S 80.281 68.283 58.402 -0.802 3.778  2.129  C14  RIF 14  
RIF C15  C15  C 0 1 N N R 79.174 69.299 58.848 -0.337 3.078  3.410  C15  RIF 15  
RIF C16  C16  C 0 1 N N R 79.689 70.703 59.315 0.781  2.100  3.067  C16  RIF 16  
RIF C17  C17  C 0 1 N N R 80.270 71.710 58.256 0.434  0.635  3.282  C17  RIF 17  
RIF C18  C18  C 0 1 N N S 80.508 73.173 58.873 1.741  -0.182 3.309  C18  RIF 18  
RIF C19  C19  C 0 1 N N R 81.812 73.919 58.316 1.422  -1.636 3.645  C19  RIF 19  
RIF C20  C20  C 0 1 N N S 82.046 75.367 58.901 1.416  -2.519 2.401  C20  RIF 20  
RIF C21  C21  C 0 1 N N N 83.135 76.203 58.169 0.161  -3.357 2.377  C21  RIF 21  
RIF C22  C22  C 0 1 N N N 82.932 76.804 56.963 -0.170 -4.011 1.276  C22  RIF 22  
RIF C23  C23  C 0 1 N N N 83.797 70.554 54.646 -3.397 0.440  -1.755 C23  RIF 23  
RIF C24  C24  C 0 1 N N N 85.184 65.050 54.606 -5.480 4.934  -2.582 C24  RIF 24  
RIF C26  C26  C 0 1 N N N 82.768 69.863 52.602 -1.282 1.571  -1.020 C26  RIF 25  
RIF C27  C27  C 0 1 N N N 81.755 68.868 52.119 -0.142 2.021  -1.940 C27  RIF 26  
RIF C28  C28  C 0 1 N N N 80.469 69.207 54.252 -1.548 3.061  -3.441 C28  RIF 27  
RIF C29  C29  C 0 1 N N N 81.517 70.173 54.702 -2.815 2.705  -2.664 C29  RIF 28  
RIF C31  C31  C 0 1 N N N 78.679 66.853 56.927 -0.939 6.102  3.022  C31  RIF 29  
RIF C32  C32  C 0 1 N N N 78.302 68.739 60.009 -1.516 2.421  4.116  C32  RIF 30  
RIF C33  C33  C 0 1 N N N 79.356 71.800 56.990 -0.423 0.120  2.122  C33  RIF 31  
RIF C34  C34  C 0 1 N N N 83.021 73.004 58.604 2.471  -2.163 4.631  C34  RIF 32  
RIF C35  C35  C 0 1 N N N 78.481 74.583 59.612 3.737  -0.161 1.944  C35  RIF 33  
RIF C36  C36  C 0 1 N N N 77.365 75.375 59.060 4.421  -0.060 0.605  C36  RIF 34  
RIF C37  C37  C 0 1 N N N 81.607 76.082 61.227 2.991  -3.533 1.074  C37  RIF 35  
RIF C38  C38  C 0 1 N N N 83.897 72.045 54.600 -2.866 -0.793 -1.807 C38  RIF 36  
RIF C39  C39  C 0 1 N N N 85.029 74.264 55.377 -3.069 -3.203 -1.067 C39  RIF 37  
RIF C40  C40  C 0 1 N N N 86.067 74.879 56.178 -3.901 -4.235 -0.594 C40  RIF 38  
RIF C41  C41  C 0 1 N N N 87.033 74.227 56.956 -5.313 -4.147 -0.749 C41  RIF 39  
RIF C42  C42  C 0 1 N N N 86.983 72.741 56.983 -5.878 -2.929 -0.954 C42  RIF 40  
RIF C43  C43  C 0 1 N N R 85.905 71.992 56.167 -5.004 -1.720 -0.996 C43  RIF 41  
RIF N2   N2   N 0 1 N N N 82.834 69.842 54.116 -2.525 1.540  -1.810 N2   RIF 42  
RIF N4   N4   N 0 1 N N N 84.589 68.345 55.346 -5.325 1.928  -1.989 N4   RIF 43  
RIF O1   O1   O 0 1 N N N 86.712 69.807 56.946 -6.993 -0.273 -1.318 O1   RIF 44  
RIF O2   O2   O 0 1 N N N 87.832 72.086 57.677 -7.211 -2.830 -1.121 O2   RIF 45  
RIF O3   O3   O 0 1 N N N 86.015 76.255 56.091 -3.187 -5.223 -0.039 O3   RIF 46  
RIF O4   O4   O 0 1 N N N 83.313 75.328 53.991 -0.755 -2.900 -1.054 O4   RIF 47  
RIF O5   O5   O 0 1 N N N 83.962 77.425 56.092 -1.295 -4.759 1.258  O5   RIF 48  
RIF O6   O6   O 0 1 N N N 82.407 75.228 60.347 2.556  -3.382 2.427  O6   RIF 49  
RIF O7   O7   O 0 1 N N N 79.285 74.028 58.612 2.399  -0.085 2.021  O7   RIF 50  
RIF O8   O8   O 0 1 N N N 78.692 74.430 60.780 4.392  -0.310 2.948  O8   RIF 51  
RIF O9   O9   O 0 1 N N N 80.744 70.555 60.310 1.942  2.438  3.842  O9   RIF 52  
RIF O10  O10  O 0 1 N N N 81.213 68.018 59.483 -1.458 2.840  1.276  O10  RIF 53  
RIF O16  O16  O 0 1 N N N 86.168 67.200 56.622 -4.564 2.489  -0.064 O16  RIF 54  
RIF O17  O17  O 0 1 N N N 82.975 72.685 53.793 -1.516 -0.881 -1.952 O17  RIF 55  
RIF O18  O18  O 0 1 N N N 80.423 69.151 52.735 -0.471 3.277  -2.531 O18  RIF 56  
RIF C44  C44  C 0 1 N N N 77.324 75.770 56.503 6.675  -0.107 -0.277 C44  RIF 57  
RIF C45  C45  C 0 1 N N N 77.847 74.970 55.366 8.166  -0.221 -0.088 C45  RIF 58  
RIF O19  O19  O 0 1 N N N 76.989 74.972 57.596 5.858  -0.170 0.786  O19  RIF 59  
RIF O20  O20  O 0 1 N N N 77.195 76.959 56.508 6.215  0.041  -1.384 O20  RIF 60  
RIF N6   N6   N 0 1 N N N 80.002 76.671 52.815 9.943  1.174  -3.055 N6   RIF 61  
RIF C50  C50  C 0 1 N N N 81.444 77.025 52.591 10.097 2.494  -3.672 C50  RIF 62  
RIF C51  C51  C 0 1 N N N 79.017 77.117 51.902 10.438 0.044  -3.693 C51  RIF 63  
RIF C52  C52  C 0 1 N N N 79.616 75.894 53.937 9.301  1.048  -1.830 C52  RIF 64  
RIF C53  C53  C 0 1 N N N 77.665 76.794 52.103 10.021 -1.155 -3.348 C53  RIF 65  
RIF C54  C54  C 0 1 N N N 78.258 75.564 54.149 8.850  -0.120 -1.427 C54  RIF 66  
RIF C55  C55  C 0 1 N N N 77.296 76.020 53.225 9.005  -1.357 -2.264 C55  RIF 67  
RIF HC2  HC2  H 0 1 N N N 84.040 72.842 54.640 -3.963 -2.331 -2.775 HC2  RIF 68  
RIF HC51 1HC5 H 0 0 N N N 85.791 78.524 54.431 -1.066 -6.886 -0.363 HC51 RIF 69  
RIF HC52 2HC5 H 0 0 N N N 86.058 77.020 53.422 -1.409 -5.998 -1.868 HC52 RIF 70  
RIF HC53 3HC5 H 0 0 N N N 84.508 77.734 53.392 0.046  -5.612 -0.918 HC53 RIF 71  
RIF HC61 1HC6 H 0 0 N N N 88.857 74.426 58.384 -6.771 -5.456 -1.593 HC61 RIF 72  
RIF HC62 2HC6 H 0 0 N N N 88.633 75.622 57.066 -5.530 -6.265 -0.606 HC62 RIF 73  
RIF HC63 3HC6 H 0 0 N N N 87.558 75.661 58.434 -6.824 -5.331 0.182  HC63 RIF 74  
RIF HC9  HC9  H 0 1 N N N 82.868 64.678 55.617 -4.018 6.167  -0.834 HC9  RIF 75  
RIF H10  H10  H 0 1 N N N 82.643 67.242 57.554 -3.657 3.722  1.096  H10  RIF 76  
RIF H11  H11  H 0 1 N N N 80.826 65.170 56.548 -2.195 6.378  0.775  H11  RIF 77  
RIF H13  H13  H 0 1 N N N 79.680 66.341 58.852 -2.496 4.627  3.171  H13  RIF 78  
RIF H14  H14  H 0 1 N N N 80.672 68.843 57.521 0.079  4.171  1.608  H14  RIF 79  
RIF H15  H15  H 0 1 N N N 78.587 69.437 57.909 0.087  3.839  4.088  H15  RIF 80  
RIF H16  H16  H 0 1 N N N 78.733 71.149 59.676 1.044  2.241  2.008  H16  RIF 81  
RIF H17  H17  H 0 1 N N N 81.262 71.305 57.950 -0.064 0.460  4.227  H17  RIF 82  
RIF H18  H18  H 0 1 N N N 80.679 73.029 59.965 2.395  0.226  4.080  H18  RIF 83  
RIF H19  H19  H 0 1 N N N 81.669 74.089 57.223 0.441  -1.689 4.128  H19  RIF 84  
RIF H20  H20  H 0 1 N N N 81.096 75.932 58.751 1.449  -1.914 1.497  H20  RIF 85  
RIF H21  H21  H 0 1 N N N 84.155 76.388 58.543 -0.469 -3.421 3.251  H21  RIF 86  
RIF H22  H22  H 0 1 N N N 81.867 76.786 56.673 0.475  -3.943 0.414  H22  RIF 87  
RIF H241 1H24 H 0 0 N N N 84.640 64.113 54.340 -6.486 5.245  -2.299 H241 RIF 88  
RIF H242 2H24 H 0 0 N N N 85.481 65.597 53.681 -4.911 5.802  -2.913 H242 RIF 89  
RIF H243 3H24 H 0 0 N N N 86.189 64.805 55.020 -5.539 4.208  -3.393 H243 RIF 90  
RIF H261 1H26 H 0 0 N N N 83.768 69.699 52.137 -1.388 2.276  -0.195 H261 RIF 91  
RIF H262 2H26 H 0 0 N N N 82.570 70.886 52.206 -1.069 0.576  -0.630 H262 RIF 92  
RIF H271 1H27 H 0 0 N N N 81.701 68.834 51.005 0.775  2.121  -1.360 H271 RIF 93  
RIF H272 2H27 H 0 0 N N N 82.083 67.817 52.298 0.005  1.278  -2.725 H272 RIF 94  
RIF H281 1H28 H 0 0 N N N 80.613 68.197 54.701 -1.720 3.967  -4.023 H281 RIF 95  
RIF H282 2H28 H 0 0 N N N 79.471 69.441 54.690 -1.296 2.241  -4.114 H282 RIF 96  
RIF H291 1H29 H 0 0 N N N 81.224 71.226 54.484 -3.618 2.462  -3.361 H291 RIF 97  
RIF H292 2H29 H 0 0 N N N 81.566 70.235 55.814 -3.112 3.547  -2.039 H292 RIF 98  
RIF H311 1H31 H 0 0 N N N 77.882 67.392 57.490 -1.614 6.921  3.271  H311 RIF 99  
RIF H312 2H31 H 0 0 N N N 78.892 67.277 55.918 -0.418 5.774  3.922  H312 RIF 100 
RIF H313 3H31 H 0 0 N N N 78.380 65.838 56.572 -0.212 6.442  2.285  H313 RIF 101 
RIF H321 1H32 H 0 0 N N N 77.514 69.461 60.326 -1.971 1.684  3.454  H321 RIF 102 
RIF H322 2H32 H 0 0 N N N 77.860 67.750 59.742 -1.168 1.928  5.024  H322 RIF 103 
RIF H323 3H32 H 0 0 N N N 78.932 68.423 60.872 -2.254 3.180  4.374  H323 RIF 104 
RIF H331 1H33 H 0 0 N N N 79.767 72.514 56.239 0.130  0.223  1.188  H331 RIF 105 
RIF H332 2H33 H 0 0 N N N 79.178 70.794 56.542 -0.665 -0.930 2.287  H332 RIF 106 
RIF H333 3H33 H 0 0 N N N 78.305 72.055 57.262 -1.344 0.701  2.064  H333 RIF 107 
RIF H341 1H34 H 0 0 N N N 83.928 73.523 58.216 2.449  -1.563 5.541  H341 RIF 108 
RIF H342 2H34 H 0 0 N N N 83.106 72.719 59.678 2.249  -3.202 4.876  H342 RIF 109 
RIF H343 3H34 H 0 0 N N N 82.897 71.975 58.192 3.460  -2.100 4.178  H343 RIF 110 
RIF H361 1H36 H 0 0 N N N 76.473 75.323 59.727 4.074  -0.866 -0.042 H361 RIF 111 
RIF H362 2H36 H 0 0 N N N 77.581 76.466 59.127 4.185  0.901  0.148  H362 RIF 112 
RIF H371 1H37 H 0 0 N N N 81.875 75.978 62.304 3.916  -4.109 1.051  H371 RIF 113 
RIF H372 2H37 H 0 0 N N N 81.664 77.147 60.904 2.224  -4.056 0.502  H372 RIF 114 
RIF H373 3H37 H 0 0 N N N 80.517 75.901 61.071 3.164  -2.550 0.636  H373 RIF 115 
RIF H43  H43  H 0 1 N N N 86.361 72.681 56.915 -4.682 -1.591 0.062  H43  RIF 116 
RIF HN4  HN4  H 0 1 N N N 83.805 68.002 54.790 -5.902 2.107  -2.761 HN4  RIF 117 
RIF HO1  HO1  H 0 1 N N N 87.381 70.247 57.456 -7.180 0.642  -1.570 HO1  RIF 118 
RIF HO2  HO2  H 0 1 N N N 87.800 71.136 57.694 -7.771 -3.611 -1.019 HO2  RIF 119 
RIF HO9  HO9  H 0 1 N N N 81.056 71.406 60.593 2.185  3.343  3.602  HO9  RIF 120 
RIF H10O OH10 H 0 0 N N N 81.447 68.883 59.795 -1.780 3.335  0.511  H10O RIF 121 
RIF H17O OH17 H 0 0 N N N 82.312 72.215 53.299 -1.192 0.018  -2.098 H17O RIF 122 
RIF H451 1H45 H 0 0 N N N 78.697 74.357 55.746 8.513  0.585  0.558  H451 RIF 123 
RIF H452 2H45 H 0 0 N N N 77.086 74.191 55.122 8.402  -1.181 0.369  H452 RIF 124 
RIF H501 1H50 H 0 0 N N N 82.220 76.673 53.310 11.035 2.941  -3.342 H501 RIF 125 
RIF H502 2H50 H 0 0 N N N 81.734 76.692 51.567 10.107 2.389  -4.757 H502 RIF 126 
RIF H503 3H50 H 0 0 N N N 81.525 78.133 52.496 9.265  3.133  -3.376 H503 RIF 127 
RIF H51  H51  H 0 1 N N N 79.305 77.721 51.025 11.170 0.151  -4.479 H51  RIF 128 
RIF H52  H52  H 0 1 N N N 80.379 75.543 54.651 9.171  1.918  -1.202 H52  RIF 129 
RIF H53  H53  H 0 1 N N N 76.901 77.144 51.387 10.425 -2.018 -3.857 H53  RIF 130 
RIF H55  H55  H 0 1 N N N 76.723 75.136 52.860 8.042  -1.596 -2.716 H55  RIF 131 
RIF H551 1H55 H 0 0 N N N 76.516 76.582 53.790 9.317  -2.188 -1.631 H551 RIF 132 
# 
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 
RIF C1  C12  DOUB N N 1   
RIF C1  C43  SING N N 2   
RIF C1  O1   SING N N 3   
RIF C2  C38  SING N N 4   
RIF C2  C39  SING N N 5   
RIF C2  C43  SING N N 6   
RIF C2  HC2  SING N N 7   
RIF C3  C4   SING N N 8   
RIF C3  C39  SING N N 9   
RIF C3  O4   DOUB N N 10  
RIF C4  C5   SING N N 11  
RIF C4  O3   SING N N 12  
RIF C4  O5   SING N N 13  
RIF C5  HC51 SING N N 14  
RIF C5  HC52 SING N N 15  
RIF C5  HC53 SING N N 16  
RIF C6  C41  SING N N 17  
RIF C6  HC61 SING N N 18  
RIF C6  HC62 SING N N 19  
RIF C6  HC63 SING N N 20  
RIF C7  C8   SING N N 21  
RIF C7  N4   SING N N 22  
RIF C7  O16  DOUB N N 23  
RIF C8  C9   DOUB N Z 24  
RIF C8  C24  SING N N 25  
RIF C9  C10  SING N N 26  
RIF C9  HC9  SING N N 27  
RIF C10 C11  DOUB N E 28  
RIF C10 H10  SING N N 29  
RIF C11 C13  SING N N 30  
RIF C11 H11  SING N N 31  
RIF C12 C23  SING N N 32  
RIF C12 N4   SING N N 33  
RIF C13 C14  SING N N 34  
RIF C13 C31  SING N N 35  
RIF C13 H13  SING N N 36  
RIF C14 C15  SING N N 37  
RIF C14 O10  SING N N 38  
RIF C14 H14  SING N N 39  
RIF C15 C16  SING N N 40  
RIF C15 C32  SING N N 41  
RIF C15 H15  SING N N 42  
RIF C16 C17  SING N N 43  
RIF C16 O9   SING N N 44  
RIF C16 H16  SING N N 45  
RIF C17 C18  SING N N 46  
RIF C17 C33  SING N N 47  
RIF C17 H17  SING N N 48  
RIF C18 C19  SING N N 49  
RIF C18 O7   SING N N 50  
RIF C18 H18  SING N N 51  
RIF C19 C20  SING N N 52  
RIF C19 C34  SING N N 53  
RIF C19 H19  SING N N 54  
RIF C20 C21  SING N N 55  
RIF C20 O6   SING N N 56  
RIF C20 H20  SING N N 57  
RIF C21 C22  DOUB N E 58  
RIF C21 H21  SING N N 59  
RIF C22 O5   SING N N 60  
RIF C22 H22  SING N N 61  
RIF C23 C38  DOUB N N 62  
RIF C23 N2   SING N N 63  
RIF C24 H241 SING N N 64  
RIF C24 H242 SING N N 65  
RIF C24 H243 SING N N 66  
RIF C26 C27  SING N N 67  
RIF C26 N2   SING N N 68  
RIF C26 H261 SING N N 69  
RIF C26 H262 SING N N 70  
RIF C27 O18  SING N N 71  
RIF C27 H271 SING N N 72  
RIF C27 H272 SING N N 73  
RIF C28 C29  SING N N 74  
RIF C28 O18  SING N N 75  
RIF C28 H281 SING N N 76  
RIF C28 H282 SING N N 77  
RIF C29 N2   SING N N 78  
RIF C29 H291 SING N N 79  
RIF C29 H292 SING N N 80  
RIF C31 H311 SING N N 81  
RIF C31 H312 SING N N 82  
RIF C31 H313 SING N N 83  
RIF C32 H321 SING N N 84  
RIF C32 H322 SING N N 85  
RIF C32 H323 SING N N 86  
RIF C33 H331 SING N N 87  
RIF C33 H332 SING N N 88  
RIF C33 H333 SING N N 89  
RIF C34 H341 SING N N 90  
RIF C34 H342 SING N N 91  
RIF C34 H343 SING N N 92  
RIF C35 C36  SING N N 93  
RIF C35 O7   SING N N 94  
RIF C35 O8   DOUB N N 95  
RIF C36 O19  SING N N 96  
RIF C36 H361 SING N N 97  
RIF C36 H362 SING N N 98  
RIF C37 O6   SING N N 99  
RIF C37 H371 SING N N 100 
RIF C37 H372 SING N N 101 
RIF C37 H373 SING N N 102 
RIF C38 O17  SING N N 103 
RIF C39 C40  DOUB N N 104 
RIF C40 C41  SING N N 105 
RIF C40 O3   SING N N 106 
RIF C41 C42  DOUB N N 107 
RIF C42 C43  SING N N 108 
RIF C42 O2   SING N N 109 
RIF C43 H43  SING N N 110 
RIF N4  HN4  SING N N 111 
RIF O1  HO1  SING N N 112 
RIF O2  HO2  SING N N 113 
RIF O9  HO9  SING N N 114 
RIF O10 H10O SING N N 115 
RIF O17 H17O SING N N 116 
RIF C44 C45  SING N N 117 
RIF C44 O19  SING N N 118 
RIF C44 O20  DOUB N N 119 
RIF C45 C54  SING N N 120 
RIF C45 H451 SING N N 121 
RIF C45 H452 SING N N 122 
RIF N6  C50  SING N N 123 
RIF N6  C51  SING N N 124 
RIF N6  C52  SING N N 125 
RIF C50 H501 SING N N 126 
RIF C50 H502 SING N N 127 
RIF C50 H503 SING N N 128 
RIF C51 C53  DOUB N N 129 
RIF C51 H51  SING N N 130 
RIF C52 C54  DOUB N N 131 
RIF C52 H52  SING N N 132 
RIF C53 C55  SING N N 133 
RIF C53 H53  SING N N 134 
RIF C54 C55  SING N N 135 
RIF C55 H55  SING N N 136 
RIF C55 H551 SING N N 137 
# 
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 
RIF SMILES           ACDLabs              10.04 O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C 
RIF InChI            InChI                1.02b 
;InChI=1/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1/f/h50H
;
RIF InChIKey         InChI                1.02b CHVBGOATCBIEAJ-YBCNNUQGDF 
RIF SMILES_CANONICAL CACTVS               3.341 CO[C@H]1\C=C\O[C@@]2(C)OC3=C([C@H]4[C@H](C(=C3C)O)C(=C(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)COC(=O)CC5=CN(C)C=CC5)[C@@H]1C)C)C(=C4O)N6CCOCC6)O)C2=O 
RIF SMILES           CACTVS               3.341 CO[CH]1C=CO[C]2(C)OC3=C([CH]4[CH](C(=C3C)O)C(=C(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(=O)COC(=O)CC5=CN(C)C=CC5)[CH]1C)C)C(=C4O)N6CCOCC6)O)C2=O 
RIF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1\C=C\C=C(/C(=O)NC2=C(C3C(C4=C(C(=C3O)C)O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)\C 
RIF SMILES           "OpenEye OEToolkits" 1.5.0 CC1C=CC=C(C(=O)NC2=C(C3C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)COC(=O)CC5=CN(C=CC5)C)C)OC)C)C(=C2N6CCOCC6)O)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           RIF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;2-oxo-2-{[(2S,5aR,9aR,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-morpholin-4-yl-1,11-dioxo-1,2,5a,9a-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl]oxy}ethyl (1-methyl-1,4-dihydropyridin-3-yl)acetate
;
# 
