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 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 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 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" RIF InChI InChI 1.03 ;InChI=1S/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 ; RIF InChIKey InChI 1.03 CHVBGOATCBIEAJ-XFPQHQHISA-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 RIF "SYSTEMATIC NAME" ACDLabs 10.04 ;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 ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RIF "Create component" 2000-08-21 RCSB RIF "Modify descriptor" 2011-06-04 RCSB #