data_RPT # _chem_comp.id RPT _chem_comp.name RIFAPENTINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C47 H64 N4 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYLPIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-23-METHOXY -2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTHO[2,1-B]FURAN-21-YL ACETATE; 3-(((4-CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-27 _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 877.031 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RPT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 2A69 _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 RPT C1 C1 C 0 1 Y N N 135.905 122.665 40.680 ? ? ? C1 RPT 1 RPT C2 C2 C 0 1 Y N N 136.322 121.262 40.279 ? ? ? C2 RPT 2 RPT C3 C3 C 0 1 Y N N 137.746 120.861 40.314 ? ? ? C3 RPT 3 RPT C4 C4 C 0 1 Y N N 138.748 121.770 40.874 ? ? ? C4 RPT 4 RPT C5 C5 C 0 1 Y N N 139.437 124.120 41.836 ? ? ? C5 RPT 5 RPT C6 C6 C 0 1 Y N N 139.021 125.488 42.153 ? ? ? C6 RPT 6 RPT C7 C7 C 0 1 Y N N 137.694 126.007 42.145 ? ? ? C7 RPT 7 RPT C8 C8 C 0 1 Y N N 136.588 125.054 41.702 ? ? ? C8 RPT 8 RPT C9 C9 C 0 1 Y N N 136.960 123.596 41.236 ? ? ? C9 RPT 9 RPT C10 C10 C 0 1 Y N N 138.413 123.108 41.319 ? ? ? C10 RPT 10 RPT C11 C11 C 0 1 N N N 140.815 124.055 42.077 ? ? ? C11 RPT 11 RPT C12 C12 C 0 1 N N S 141.321 125.444 42.384 ? ? ? C12 RPT 12 RPT C13 C13 C 0 1 N N N 142.112 125.534 43.668 ? ? ? C13 RPT 13 RPT C14 C14 C 0 1 N N N 137.339 127.416 42.537 ? ? ? C14 RPT 14 RPT C15 C15 C 0 1 N N N 134.088 120.020 40.056 ? ? ? C15 RPT 15 RPT C16 C16 C 0 1 N N N 133.610 118.733 39.397 ? ? ? C16 RPT 16 RPT C17 C17 C 0 1 N N N 133.390 118.547 38.041 ? ? ? C17 RPT 17 RPT C18 C18 C 0 1 N N N 133.551 119.463 36.891 ? ? ? C18 RPT 18 RPT C19 C19 C 0 1 N N N 134.458 119.261 35.939 ? ? ? C19 RPT 19 RPT C20 C20 C 0 1 N N S 134.742 120.097 34.722 ? ? ? C20 RPT 20 RPT C21 C21 C 0 1 N N S 135.765 121.275 35.023 ? ? ? C21 RPT 21 RPT C22 C22 C 0 1 N N R 136.733 121.842 33.901 ? ? ? C22 RPT 22 RPT C23 C23 C 0 1 N N R 137.698 122.977 34.355 ? ? ? C23 RPT 23 RPT C24 C24 C 0 1 N N R 138.750 122.757 35.507 ? ? ? C24 RPT 24 RPT C25 C25 C 0 1 N N S 139.585 124.124 35.760 ? ? ? C25 RPT 25 RPT C26 C26 C 0 1 N N R 139.911 124.504 37.248 ? ? ? C26 RPT 26 RPT C27 C27 C 0 1 N N S 140.792 125.819 37.423 ? ? ? C27 RPT 27 RPT C28 C28 C 0 1 N N N 141.127 126.201 38.929 ? ? ? C28 RPT 28 RPT C29 C29 C 0 1 N N N 142.006 125.562 39.746 ? ? ? C29 RPT 29 RPT C30 C30 C 0 1 N N N 133.395 117.631 40.381 ? ? ? C30 RPT 30 RPT C31 C31 C 0 1 N N N 135.211 119.038 33.668 ? ? ? C31 RPT 31 RPT C32 C32 C 0 1 N N N 135.951 122.379 32.642 ? ? ? C32 RPT 32 RPT C33 C33 C 0 1 N N N 139.702 121.554 35.231 ? ? ? C33 RPT 33 RPT C34 C34 C 0 1 N N N 138.570 124.659 37.943 ? ? ? C34 RPT 34 RPT C35 C35 C 0 1 N N N 140.931 124.909 33.805 ? ? ? C35 RPT 35 RPT C36 C36 C 0 1 N N N 142.248 124.761 33.184 ? ? ? C36 RPT 36 RPT C37 C37 C 0 1 N N N 140.256 128.322 37.130 ? ? ? C37 RPT 37 RPT C38 C38 C 0 1 N N N 139.103 113.530 36.888 ? ? ? C38 RPT 38 RPT C39 C39 C 0 1 N N N 139.731 115.562 38.538 ? ? ? C39 RPT 39 RPT C40 C40 C 0 1 N N N 139.097 116.623 39.447 ? ? ? C40 RPT 40 RPT C41 C41 C 0 1 N N N 137.011 116.773 37.960 ? ? ? C41 RPT 41 RPT C42 C42 C 0 1 N N N 137.580 115.719 37.008 ? ? ? C42 RPT 42 RPT C43 C43 C 0 1 N N N 138.295 119.585 39.726 ? ? ? C43 RPT 43 RPT C44 C44 C 0 1 N N N 140.473 112.932 37.236 ? ? ? C44 RPT 44 RPT C45 C45 C 0 1 N N N 139.194 113.733 35.349 ? ? ? C45 RPT 45 RPT C46 C46 C 0 1 N N N 140.636 111.930 36.130 ? ? ? C46 RPT 46 RPT C47 C47 C 0 1 N N N 140.315 112.756 34.889 ? ? ? C47 RPT 47 RPT N1 N1 N 0 1 N N N 135.397 120.260 39.807 ? ? ? N1 RPT 48 RPT N2 N2 N 0 1 N N N 137.566 118.685 39.170 ? ? ? N2 RPT 49 RPT N3 N3 N 0 1 N N N 138.159 117.506 38.608 ? ? ? N3 RPT 50 RPT N4 N4 N 0 1 N N N 138.589 114.755 37.773 ? ? ? N4 RPT 51 RPT O1 O1 O 0 1 N N N 134.650 123.080 40.513 ? ? ? O1 RPT 52 RPT O2 O2 O 0 1 N N N 135.368 125.430 41.703 ? ? ? O2 RPT 53 RPT O3 O3 O 0 1 N N N 140.100 126.275 42.466 ? ? ? O3 RPT 54 RPT O4 O4 O 0 1 N N N 141.642 123.102 42.027 ? ? ? O4 RPT 55 RPT O5 O5 O 0 1 N N N 142.244 125.971 41.216 ? ? ? O5 RPT 56 RPT O6 O6 O 0 1 N N N 140.008 126.933 36.677 ? ? ? O6 RPT 57 RPT O7 O7 O 0 1 N N N 140.808 124.121 34.944 ? ? ? O7 RPT 58 RPT O8 O8 O 0 1 N N N 140.056 125.611 33.395 ? ? ? O8 RPT 59 RPT O9 O9 O 0 1 N N N 136.937 124.148 34.733 ? ? ? O9 RPT 60 RPT O10 O10 O 0 1 N N N 134.961 122.321 35.584 ? ? ? O10 RPT 61 RPT O11 O11 O 0 1 N N N 133.340 120.691 40.711 ? ? ? O11 RPT 62 RPT O12 O12 O 0 1 N N N 140.048 121.263 40.906 ? ? ? O12 RPT 63 RPT H131 1H13 H 0 0 N N N 142.485 126.559 43.894 ? ? ? H131 RPT 64 RPT H132 2H13 H 0 0 N N N 141.519 125.133 44.523 ? ? ? H132 RPT 65 RPT H133 3H13 H 0 0 N N N 142.952 124.801 43.663 ? ? ? H133 RPT 66 RPT H141 1H14 H 0 0 N N N 136.300 127.822 42.530 ? ? ? H141 RPT 67 RPT H142 2H14 H 0 0 N N N 137.750 127.584 43.559 ? ? ? H142 RPT 68 RPT H143 3H14 H 0 0 N N N 137.960 128.096 41.909 ? ? ? H143 RPT 69 RPT H17 H17 H 0 1 N N N 133.035 117.520 37.849 ? ? ? H17 RPT 70 RPT H18 H18 H 0 1 N N N 132.945 120.370 36.730 ? ? ? H18 RPT 71 RPT H19 H19 H 0 1 N N N 135.012 118.337 36.174 ? ? ? H19 RPT 72 RPT H20 H20 H 0 1 N N N 133.863 120.668 34.342 ? ? ? H20 RPT 73 RPT H21 H21 H 0 1 N N N 136.541 120.823 35.683 ? ? ? H21 RPT 74 RPT H22 H22 H 0 1 N N N 137.345 120.945 33.649 ? ? ? H22 RPT 75 RPT H23 H23 H 0 1 N N N 138.324 123.054 33.435 ? ? ? H23 RPT 76 RPT H24 H24 H 0 1 N N N 138.186 122.497 36.433 ? ? ? H24 RPT 77 RPT H25 H25 H 0 1 N N N 138.883 124.930 35.443 ? ? ? H25 RPT 78 RPT H26 H26 H 0 1 N N N 140.541 123.699 37.693 ? ? ? H26 RPT 79 RPT H27 H27 H 0 1 N N N 141.809 125.660 36.994 ? ? ? H27 RPT 80 RPT H28 H28 H 0 1 N N N 140.681 127.037 39.493 ? ? ? H28 RPT 81 RPT H29 H29 H 0 1 N N N 142.514 124.731 39.228 ? ? ? H29 RPT 82 RPT H301 1H30 H 0 0 N N N 133.045 116.688 39.898 ? ? ? H301 RPT 83 RPT H302 2H30 H 0 0 N N N 134.311 117.452 40.990 ? ? ? H302 RPT 84 RPT H303 3H30 H 0 0 N N N 132.699 117.948 41.192 ? ? ? H303 RPT 85 RPT H311 1H31 H 0 0 N N N 135.421 119.658 32.765 ? ? ? H311 RPT 86 RPT H312 2H31 H 0 0 N N N 136.060 118.395 33.999 ? ? ? H312 RPT 87 RPT H313 3H31 H 0 0 N N N 134.494 118.200 33.500 ? ? ? H313 RPT 88 RPT H321 1H32 H 0 0 N N N 136.631 122.777 31.853 ? ? ? H321 RPT 89 RPT H322 2H32 H 0 0 N N N 135.272 121.597 32.228 ? ? ? H322 RPT 90 RPT H323 3H32 H 0 0 N N N 135.190 123.139 32.936 ? ? ? H323 RPT 91 RPT H331 1H33 H 0 0 N N N 140.446 121.398 36.046 ? ? ? H331 RPT 92 RPT H332 2H33 H 0 0 N N N 139.122 120.621 35.035 ? ? ? H332 RPT 93 RPT H333 3H33 H 0 0 N N N 140.207 121.662 34.243 ? ? ? H333 RPT 94 RPT H341 1H34 H 0 0 N N N 138.801 124.928 38.999 ? ? ? H341 RPT 95 RPT H342 2H34 H 0 0 N N N 137.888 125.382 37.438 ? ? ? H342 RPT 96 RPT H343 3H34 H 0 0 N N N 137.912 123.763 37.846 ? ? ? H343 RPT 97 RPT H361 1H36 H 0 0 N N N 142.346 125.392 32.270 ? ? ? H361 RPT 98 RPT H362 2H36 H 0 0 N N N 143.066 124.968 33.912 ? ? ? H362 RPT 99 RPT H363 3H36 H 0 0 N N N 142.476 123.691 32.965 ? ? ? H363 RPT 100 RPT H371 1H37 H 0 0 N N N 139.693 129.121 36.594 ? ? ? H371 RPT 101 RPT H372 2H37 H 0 0 N N N 140.070 128.400 38.226 ? ? ? H372 RPT 102 RPT H373 3H37 H 0 0 N N N 141.348 128.541 37.094 ? ? ? H373 RPT 103 RPT H38 H38 H 0 1 N N N 138.263 112.851 37.166 ? ? ? H38 RPT 104 RPT H391 1H39 H 0 0 N N N 140.475 116.002 37.835 ? ? ? H391 RPT 105 RPT H392 2H39 H 0 0 N N N 140.418 114.886 39.098 ? ? ? H392 RPT 106 RPT H401 1H40 H 0 0 N N N 138.581 116.174 40.328 ? ? ? H401 RPT 107 RPT H402 2H40 H 0 0 N N N 139.860 117.219 39.999 ? ? ? H402 RPT 108 RPT H411 1H41 H 0 0 N N N 136.294 117.462 37.455 ? ? ? H411 RPT 109 RPT H412 2H41 H 0 0 N N N 136.305 116.338 38.706 ? ? ? H412 RPT 110 RPT H421 1H42 H 0 0 N N N 136.772 115.147 36.494 ? ? ? H421 RPT 111 RPT H422 2H42 H 0 0 N N N 138.052 116.184 36.111 ? ? ? H422 RPT 112 RPT H43 H43 H 0 1 N N N 139.352 119.273 39.699 ? ? ? H43 RPT 113 RPT H441 1H44 H 0 0 N N N 141.304 113.667 37.343 ? ? ? H441 RPT 114 RPT H442 2H44 H 0 0 N N N 140.570 112.525 38.269 ? ? ? H442 RPT 115 RPT H451 1H45 H 0 0 N N N 138.224 113.596 34.814 ? ? ? H451 RPT 116 RPT H452 2H45 H 0 0 N N N 139.358 114.791 35.039 ? ? ? H452 RPT 117 RPT H461 1H46 H 0 0 N N N 141.623 111.412 36.107 ? ? ? H461 RPT 118 RPT H462 2H46 H 0 0 N N N 140.030 111.001 36.245 ? ? ? H462 RPT 119 RPT H471 1H47 H 0 0 N N N 140.048 112.147 33.993 ? ? ? H471 RPT 120 RPT H472 2H47 H 0 0 N N N 141.200 113.260 34.436 ? ? ? H472 RPT 121 RPT HN1 HN1 H 0 1 N N N 135.747 119.564 39.148 ? ? ? HN1 RPT 122 RPT HO1 HO1 H 0 1 N N N 134.388 123.958 40.764 ? ? ? HO1 RPT 123 RPT HO2 HO2 H 0 1 N N N 134.679 124.836 41.427 ? ? ? HO2 RPT 124 RPT HO9 HO9 H 0 1 N N N 137.525 124.840 35.009 ? ? ? HO9 RPT 125 RPT H10 H10 H 0 1 N N N 135.572 123.025 35.764 ? ? ? H10 RPT 126 RPT H12 H12 H 0 1 N N N 140.698 121.852 41.269 ? ? ? H12 RPT 127 # # 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 RPT C1 C2 DOUB Y N 1 RPT C1 C9 SING Y N 2 RPT C1 O1 SING N N 3 RPT C2 C3 SING Y N 4 RPT C2 N1 SING N N 5 RPT C3 C4 DOUB Y N 6 RPT C3 C43 SING N N 7 RPT C4 C10 SING Y N 8 RPT C4 O12 SING N N 9 RPT C5 C6 DOUB Y N 10 RPT C5 C10 SING Y N 11 RPT C5 C11 SING N N 12 RPT C6 C7 SING Y N 13 RPT C6 O3 SING N N 14 RPT C7 C8 DOUB Y N 15 RPT C7 C14 SING N N 16 RPT C8 C9 SING Y N 17 RPT C8 O2 SING N N 18 RPT C9 C10 DOUB Y N 19 RPT C11 C12 SING N N 20 RPT C11 O4 DOUB N N 21 RPT C12 C13 SING N N 22 RPT C12 O3 SING N N 23 RPT C12 O5 SING N N 24 RPT C13 H131 SING N N 25 RPT C13 H132 SING N N 26 RPT C13 H133 SING N N 27 RPT C14 H141 SING N N 28 RPT C14 H142 SING N N 29 RPT C14 H143 SING N N 30 RPT C15 C16 SING N N 31 RPT C15 N1 SING N N 32 RPT C15 O11 DOUB N N 33 RPT C16 C17 DOUB N Z 34 RPT C16 C30 SING N N 35 RPT C17 C18 SING N N 36 RPT C17 H17 SING N N 37 RPT C18 C19 DOUB N E 38 RPT C18 H18 SING N N 39 RPT C19 C20 SING N N 40 RPT C19 H19 SING N N 41 RPT C20 C21 SING N N 42 RPT C20 C31 SING N N 43 RPT C20 H20 SING N N 44 RPT C21 C22 SING N N 45 RPT C21 O10 SING N N 46 RPT C21 H21 SING N N 47 RPT C22 C23 SING N N 48 RPT C22 C32 SING N N 49 RPT C22 H22 SING N N 50 RPT C23 C24 SING N N 51 RPT C23 O9 SING N N 52 RPT C23 H23 SING N N 53 RPT C24 C25 SING N N 54 RPT C24 C33 SING N N 55 RPT C24 H24 SING N N 56 RPT C25 C26 SING N N 57 RPT C25 O7 SING N N 58 RPT C25 H25 SING N N 59 RPT C26 C27 SING N N 60 RPT C26 C34 SING N N 61 RPT C26 H26 SING N N 62 RPT C27 C28 SING N N 63 RPT C27 O6 SING N N 64 RPT C27 H27 SING N N 65 RPT C28 C29 DOUB N E 66 RPT C28 H28 SING N N 67 RPT C29 O5 SING N N 68 RPT C29 H29 SING N N 69 RPT C30 H301 SING N N 70 RPT C30 H302 SING N N 71 RPT C30 H303 SING N N 72 RPT C31 H311 SING N N 73 RPT C31 H312 SING N N 74 RPT C31 H313 SING N N 75 RPT C32 H321 SING N N 76 RPT C32 H322 SING N N 77 RPT C32 H323 SING N N 78 RPT C33 H331 SING N N 79 RPT C33 H332 SING N N 80 RPT C33 H333 SING N N 81 RPT C34 H341 SING N N 82 RPT C34 H342 SING N N 83 RPT C34 H343 SING N N 84 RPT C35 C36 SING N N 85 RPT C35 O7 SING N N 86 RPT C35 O8 DOUB N N 87 RPT C36 H361 SING N N 88 RPT C36 H362 SING N N 89 RPT C36 H363 SING N N 90 RPT C37 O6 SING N N 91 RPT C37 H371 SING N N 92 RPT C37 H372 SING N N 93 RPT C37 H373 SING N N 94 RPT C38 C44 SING N N 95 RPT C38 C45 SING N N 96 RPT C38 N4 SING N N 97 RPT C38 H38 SING N N 98 RPT C39 C40 SING N N 99 RPT C39 N4 SING N N 100 RPT C39 H391 SING N N 101 RPT C39 H392 SING N N 102 RPT C40 N3 SING N N 103 RPT C40 H401 SING N N 104 RPT C40 H402 SING N N 105 RPT C41 C42 SING N N 106 RPT C41 N3 SING N N 107 RPT C41 H411 SING N N 108 RPT C41 H412 SING N N 109 RPT C42 N4 SING N N 110 RPT C42 H421 SING N N 111 RPT C42 H422 SING N N 112 RPT C43 N2 DOUB N E 113 RPT C43 H43 SING N N 114 RPT C44 C46 SING N N 115 RPT C44 H441 SING N N 116 RPT C44 H442 SING N N 117 RPT C45 C47 SING N N 118 RPT C45 H451 SING N N 119 RPT C45 H452 SING N N 120 RPT C46 C47 SING N N 121 RPT C46 H461 SING N N 122 RPT C46 H462 SING N N 123 RPT C47 H471 SING N N 124 RPT C47 H472 SING N N 125 RPT N1 HN1 SING N N 126 RPT N2 N3 SING N N 127 RPT O1 HO1 SING N N 128 RPT O2 HO2 SING N N 129 RPT O9 HO9 SING N N 130 RPT O10 H10 SING N N 131 RPT O12 H12 SING N N 132 # # 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 RPT SMILES ACDLabs 10.04 "O=C5c6c3c(O)c(\C=N\N2CCN(C1CCCC1)CC2)c4c(O)c3c(O)c(c6OC5(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N4)C)C)C)C)C" RPT SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)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(C)=O)[C@@H]1C)C)c(\C=N\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=O" RPT SMILES CACTVS 3.341 "CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)c(C=NN5CCN(CC5)C6CCCC6)c(O)c4c3C2=O" RPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](\C=C\C=C(/C(=O)Nc(c2O)c(c3O)\C=N\N5CCN(CC5)C6CCCC6)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O" RPT SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=NN5CCN(CC5)C6CCCC6)C)C)O)C)O)C)OC(=O)C)C)OC)C)O" RPT InChI InChI 1.03 "InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1" RPT InChIKey InChI 1.03 WDZCUPBHRAEYDL-GZAUEHORSA-N # _pdbx_chem_comp_identifier.comp_id RPT _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 "(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-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 RPT "Create component" 2005-07-27 RCSB RPT "Modify descriptor" 2011-06-04 RCSB RPT "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 RPT "(2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYLPIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-23-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2-DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTHO[2,1-B]FURAN-21-YL ACETATE" ? ? 2 RPT "3-(((4-CYCLOPENTYL-1-PIPERAZINYL)IMINO)METHYL)RIFAMYCIN" ? ? ##