data_RFH # _chem_comp.id RFH _chem_comp.name ;(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H58 N4 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-25 _chem_comp.pdbx_modified_date 2018-04-13 _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 838.940 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RFH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6C7S _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 RFH O11 O1 O 0 1 N N N 2.173 29.577 -29.968 12.867 4.214 3.500 O11 RFH 1 RFH C15 C1 C 0 1 N N N 2.636 28.906 -29.060 13.624 3.588 2.781 C15 RFH 2 RFH N1 N1 N 0 1 N N N 2.155 29.032 -27.730 14.941 3.547 3.065 N1 RFH 3 RFH C2 C2 C 0 1 N N N 8.746 27.824 -25.622 -8.837 -0.462 1.488 C2 RFH 4 RFH C16 C3 C 0 1 N N N 3.708 27.955 -29.340 13.105 2.877 1.614 C16 RFH 5 RFH C30 C4 C 0 1 N N N 4.966 28.418 -30.013 14.043 2.102 0.725 C30 RFH 6 RFH C17 C5 C 0 1 N N N 3.558 26.672 -28.989 11.783 2.914 1.332 C17 RFH 7 RFH C18 C6 C 0 1 N N N 4.604 25.689 -29.251 11.264 2.202 0.164 C18 RFH 8 RFH C19 C7 C 0 1 N N N 4.551 24.927 -30.338 9.959 2.238 -0.113 C19 RFH 9 RFH C20 C8 C 0 1 N N S 5.635 23.906 -30.578 9.424 1.505 -1.316 C20 RFH 10 RFH C31 C9 C 0 1 N N N 5.758 23.042 -29.327 8.754 2.501 -2.265 C31 RFH 11 RFH C21 C10 C 0 1 N N S 6.960 24.591 -30.892 8.399 0.463 -0.864 C21 RFH 12 RFH O10 O2 O 0 1 N N N 6.809 25.519 -31.972 9.024 -0.467 0.022 O10 RFH 13 RFH C22 C11 C 0 1 N N R 8.024 23.546 -31.231 7.856 -0.281 -2.085 C22 RFH 14 RFH C32 C12 C 0 1 N N N 7.574 22.665 -32.392 8.984 -1.081 -2.739 C32 RFH 15 RFH C23 C13 C 0 1 N N R 9.390 24.151 -31.547 6.742 -1.235 -1.647 C23 RFH 16 RFH O9 O3 O 0 1 N N N 9.289 24.958 -32.726 7.159 -1.952 -0.484 O9 RFH 17 RFH C24 C14 C 0 1 N N R 9.983 24.990 -30.415 5.480 -0.431 -1.327 C24 RFH 18 RFH C33 C15 C 0 1 N N N 9.808 24.303 -29.062 5.002 0.293 -2.587 C33 RFH 19 RFH C25 C16 C 0 1 N N S 11.439 25.339 -30.766 4.383 -1.379 -0.836 C25 RFH 20 RFH O7 O4 O 0 1 N N N 12.205 24.152 -31.062 4.087 -2.353 -1.871 O7 RFH 21 RFH C35 C17 C 0 1 N N N 12.998 23.517 -30.006 4.424 -3.628 -1.623 C35 RFH 22 RFH O8 O5 O 0 1 N N N 12.484 23.152 -28.966 5.007 -3.911 -0.603 O8 RFH 23 RFH C36 C18 C 0 1 N N N 14.457 23.283 -30.227 4.075 -4.707 -2.615 C36 RFH 24 RFH C26 C19 C 0 1 N N R 12.133 26.287 -29.782 3.121 -0.576 -0.515 C26 RFH 25 RFH C34 C20 C 0 1 N N N 11.233 27.460 -29.410 3.473 0.567 0.438 C34 RFH 26 RFH C27 C21 C 0 1 N N S 13.422 26.824 -30.392 2.088 -1.491 0.145 C27 RFH 27 RFH O6 O6 O 0 1 N N N 13.121 27.894 -31.282 2.570 -1.908 1.425 O6 RFH 28 RFH C37 C22 C 0 1 N N N 14.285 28.317 -31.985 2.713 -3.323 1.559 C37 RFH 29 RFH C28 C23 C 0 1 N N N 14.345 27.322 -29.306 0.791 -0.744 0.316 C28 RFH 30 RFH C29 C24 C 0 1 N N N 15.195 26.461 -28.750 -0.306 -1.189 -0.262 C29 RFH 31 RFH O5 O7 O 0 1 N N N 16.105 26.874 -27.693 -1.474 -0.516 -0.108 O5 RFH 32 RFH C12 C25 C 0 1 N N S 15.578 27.268 -26.428 -2.624 -1.055 -0.763 C12 RFH 33 RFH O3 O8 O 0 1 N N N 15.278 28.676 -26.437 -2.936 -2.342 -0.229 O3 RFH 34 RFH C6 C26 C 0 1 Y N N 13.936 28.916 -26.293 -4.172 -2.345 0.323 C6 RFH 35 RFH C13 C27 C 0 1 N N N 16.578 26.959 -25.323 -2.375 -1.154 -2.269 C13 RFH 36 RFH C11 C28 C 0 1 N N N 14.238 26.598 -26.184 -3.835 -0.188 -0.489 C11 RFH 37 RFH O4 O9 O 0 1 N N N 14.070 25.396 -26.063 -3.991 0.980 -0.778 O4 RFH 38 RFH C5 C29 C 0 1 Y N N 13.194 27.662 -26.129 -4.779 -1.079 0.205 C5 RFH 39 RFH C10 C30 C 0 1 Y N N 11.707 27.646 -25.955 -6.067 -0.865 0.713 C10 RFH 40 RFH C9 C31 C 0 1 Y N N 11.019 28.977 -25.957 -6.751 -1.915 1.340 C9 RFH 41 RFH C8 C32 C 0 1 Y N N 11.782 30.253 -26.124 -6.140 -3.171 1.454 C8 RFH 42 RFH O2 O10 O 0 1 N N N 11.124 31.446 -26.119 -6.798 -4.189 2.059 O2 RFH 43 RFH C7 C33 C 0 1 Y N N 13.256 30.228 -26.293 -4.864 -3.376 0.947 C7 RFH 44 RFH C14 C34 C 0 1 N N N 14.036 31.502 -26.463 -4.221 -4.733 1.077 C14 RFH 45 RFH C1 C35 C 0 1 N N N 9.544 29.061 -25.790 -8.106 -1.679 1.877 C1 RFH 46 RFH O1 O11 O 0 1 N N N 8.978 30.176 -25.792 -8.614 -2.484 2.635 O1 RFH 47 RFH C4 C36 C 0 1 N N N 10.895 26.398 -25.785 -6.720 0.459 0.596 C4 RFH 48 RFH O12 O12 O 0 1 N N N 11.438 25.273 -25.779 -6.072 1.439 0.288 O12 RFH 49 RFH C3 C37 C 0 1 N N N 9.414 26.498 -25.624 -8.171 0.574 0.866 C3 RFH 50 RFH C43 C38 C 0 1 N N N 8.567 25.297 -25.443 -8.898 1.784 0.473 C43 RFH 51 RFH N2 N2 N 0 1 N N N 8.785 24.226 -26.066 -10.175 1.883 0.711 N2 RFH 52 RFH O13 O13 O 0 1 N N N 7.395 27.912 -25.471 -10.166 -0.361 1.737 O13 RFH 53 RFH H1 H1 H 0 1 N N N 1.423 29.680 -27.523 15.285 4.016 3.842 H1 RFH 54 RFH H2 H2 H 0 1 N N N 2.549 28.472 -27.001 15.545 3.048 2.493 H2 RFH 55 RFH H3 H3 H 0 1 N N N 5.650 27.566 -30.138 14.123 1.077 1.086 H3 RFH 56 RFH H4 H4 H 0 1 N N N 4.721 28.839 -30.999 13.658 2.099 -0.295 H4 RFH 57 RFH H5 H5 H 0 1 N N N 5.450 29.189 -29.395 15.027 2.570 0.739 H5 RFH 58 RFH H6 H6 H 0 1 N N N 2.646 26.359 -28.503 11.111 3.469 1.970 H6 RFH 59 RFH H7 H7 H 0 1 N N N 5.425 25.580 -28.558 11.936 1.647 -0.473 H7 RFH 60 RFH H8 H8 H 0 1 N N N 3.740 25.037 -31.043 9.287 2.793 0.524 H8 RFH 61 RFH H9 H9 H 0 1 N N N 5.351 23.268 -31.428 10.245 1.007 -1.833 H9 RFH 62 RFH H10 H10 H 0 1 N N N 4.793 22.558 -29.119 7.934 3.000 -1.748 H10 RFH 63 RFH H11 H11 H 0 1 N N N 6.527 22.272 -29.487 9.485 3.244 -2.587 H11 RFH 64 RFH H12 H12 H 0 1 N N N 6.043 23.673 -28.472 8.367 1.971 -3.135 H12 RFH 65 RFH H13 H13 H 0 1 N N N 7.288 25.131 -29.991 7.578 0.961 -0.347 H13 RFH 66 RFH H14 H14 H 0 1 N N N 6.146 26.161 -31.748 9.765 -0.948 -0.372 H14 RFH 67 RFH H15 H15 H 0 1 N N N 8.144 22.898 -30.350 7.458 0.438 -2.802 H15 RFH 68 RFH H16 H16 H 0 1 N N N 6.590 22.230 -32.163 9.745 -0.396 -3.113 H16 RFH 69 RFH H17 H17 H 0 1 N N N 7.502 23.272 -33.306 9.429 -1.750 -2.002 H17 RFH 70 RFH H18 H18 H 0 1 N N N 8.305 21.858 -32.544 8.583 -1.666 -3.566 H18 RFH 71 RFH H19 H19 H 0 1 N N N 10.084 23.321 -31.744 6.530 -1.939 -2.452 H19 RFH 72 RFH H20 H20 H 0 1 N N N 10.138 25.336 -32.925 7.365 -1.387 0.273 H20 RFH 73 RFH H21 H21 H 0 1 N N N 9.421 25.935 -30.378 5.702 0.300 -0.549 H21 RFH 74 RFH H22 H22 H 0 1 N N N 10.244 24.932 -28.272 4.059 0.799 -2.379 H22 RFH 75 RFH H23 H23 H 0 1 N N N 8.737 24.154 -28.862 5.749 1.027 -2.889 H23 RFH 76 RFH H24 H24 H 0 1 N N N 10.317 23.328 -29.078 4.858 -0.431 -3.389 H24 RFH 77 RFH H25 H25 H 0 1 N N N 11.377 25.902 -31.709 4.724 -1.895 0.062 H25 RFH 78 RFH H26 H26 H 0 1 N N N 14.885 22.776 -29.349 3.555 -4.265 -3.465 H26 RFH 79 RFH H27 H27 H 0 1 N N N 14.596 22.653 -31.118 4.988 -5.193 -2.960 H27 RFH 80 RFH H28 H28 H 0 1 N N N 14.964 24.247 -30.377 3.429 -5.445 -2.138 H28 RFH 81 RFH H29 H29 H 0 1 N N N 12.380 25.727 -28.868 2.707 -0.166 -1.436 H29 RFH 82 RFH H30 H30 H 0 1 N N N 11.761 28.118 -28.704 2.574 1.140 0.667 H30 RFH 83 RFH H31 H31 H 0 1 N N N 10.975 28.026 -30.317 3.887 0.158 1.360 H31 RFH 84 RFH H32 H32 H 0 1 N N N 10.313 27.082 -28.940 4.209 1.220 -0.032 H32 RFH 85 RFH H33 H33 H 0 1 N N N 13.921 26.009 -30.937 1.924 -2.366 -0.483 H33 RFH 86 RFH H34 H34 H 0 1 N N N 14.024 29.142 -32.664 3.400 -3.693 0.798 H34 RFH 87 RFH H35 H35 H 0 1 N N N 15.043 28.660 -31.266 3.107 -3.556 2.549 H35 RFH 88 RFH H36 H36 H 0 1 N N N 14.687 27.476 -32.569 1.741 -3.800 1.434 H36 RFH 89 RFH H37 H37 H 0 1 N N N 14.316 28.353 -28.987 0.761 0.156 0.912 H37 RFH 90 RFH H38 H38 H 0 1 N N N 15.209 25.436 -29.090 -0.276 -2.089 -0.858 H38 RFH 91 RFH H39 H39 H 0 1 N N N 16.160 27.267 -24.353 -1.513 -1.795 -2.454 H39 RFH 92 RFH H40 H40 H 0 1 N N N 16.784 25.879 -25.307 -3.254 -1.577 -2.756 H40 RFH 93 RFH H41 H41 H 0 1 N N N 17.513 27.508 -25.511 -2.181 -0.159 -2.671 H41 RFH 94 RFH H42 H42 H 0 1 N N N 10.194 31.294 -26.001 -7.335 -4.723 1.458 H42 RFH 95 RFH H43 H43 H 0 1 N N N 14.106 31.750 -27.532 -3.664 -4.783 2.012 H43 RFH 96 RFH H44 H44 H 0 1 N N N 13.526 32.318 -25.931 -4.993 -5.503 1.073 H44 RFH 97 RFH H45 H45 H 0 1 N N N 15.047 31.371 -26.050 -3.542 -4.894 0.240 H45 RFH 98 RFH H46 H46 H 0 1 N N N 7.736 25.342 -24.755 -8.375 2.594 -0.014 H46 RFH 99 RFH H48 H48 H 0 1 N N N 7.132 28.824 -25.496 -10.545 -1.138 2.172 H48 RFH 100 RFH N3 N3 N 0 1 N N N ? ? ? -10.894 2.985 0.228 N3 RFH 101 RFH C40 C40 C 0 1 N N N ? ? ? -10.214 4.078 -0.482 C40 RFH 102 RFH C38 C41 C 0 1 N N N ? ? ? -10.948 4.332 -1.803 C38 RFH 103 RFH N4 N4 N 0 1 N N N ? ? ? -12.373 4.560 -1.531 N4 RFH 104 RFH C42 C42 C 0 1 N N N ? ? ? -13.000 3.371 -0.938 C42 RFH 105 RFH C44 C44 C 0 1 N N N ? ? ? -12.350 3.075 0.413 C44 RFH 106 RFH C39 C39 C 0 1 N N N ? ? ? -13.081 4.976 -2.749 C39 RFH 107 RFH H47 H47 H 0 1 N N N ? ? ? -10.236 4.981 0.129 H47 RFH 108 RFH H49 H49 H 0 1 N N N ? ? ? -9.181 3.796 -0.685 H49 RFH 109 RFH H50 H50 H 0 1 N N N ? ? ? -10.525 5.210 -2.290 H50 RFH 110 RFH H51 H51 H 0 1 N N N ? ? ? -10.836 3.465 -2.453 H51 RFH 111 RFH H52 H52 H 0 1 N N N ? ? ? -14.065 3.552 -0.799 H52 RFH 112 RFH H53 H53 H 0 1 N N N ? ? ? -12.859 2.517 -1.601 H53 RFH 113 RFH H54 H54 H 0 1 N N N ? ? ? -12.731 2.131 0.803 H54 RFH 114 RFH H55 H55 H 0 1 N N N ? ? ? -12.576 3.880 1.112 H55 RFH 115 RFH H56 H56 H 0 1 N N N ? ? ? -12.990 4.198 -3.506 H56 RFH 116 RFH H57 H57 H 0 1 N N N ? ? ? -14.134 5.138 -2.519 H57 RFH 117 RFH H58 H58 H 0 1 N N N ? ? ? -12.645 5.902 -3.125 H58 RFH 118 # 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 RFH O9 C23 SING N N 1 RFH C32 C22 SING N N 2 RFH C37 O6 SING N N 3 RFH O10 C21 SING N N 4 RFH C23 C22 SING N N 5 RFH C23 C24 SING N N 6 RFH O6 C27 SING N N 7 RFH C22 C21 SING N N 8 RFH O7 C25 SING N N 9 RFH O7 C35 SING N N 10 RFH C21 C20 SING N N 11 RFH C25 C24 SING N N 12 RFH C25 C26 SING N N 13 RFH C20 C19 SING N N 14 RFH C20 C31 SING N N 15 RFH C24 C33 SING N N 16 RFH C27 C26 SING N N 17 RFH C27 C28 SING N N 18 RFH C19 C18 DOUB N E 19 RFH C36 C35 SING N N 20 RFH C30 C16 SING N N 21 RFH C35 O8 DOUB N N 22 RFH O11 C15 DOUB N N 23 RFH C26 C34 SING N N 24 RFH C16 C15 SING N N 25 RFH C16 C17 DOUB N E 26 RFH C28 C29 DOUB N E 27 RFH C18 C17 SING N N 28 RFH C15 N1 SING N N 29 RFH C29 O5 SING N N 30 RFH O5 C12 SING N N 31 RFH C14 C7 SING N N 32 RFH O3 C12 SING N N 33 RFH O3 C6 SING N N 34 RFH C12 C11 SING N N 35 RFH C12 C13 SING N N 36 RFH C7 C6 DOUB Y N 37 RFH C7 C8 SING Y N 38 RFH C6 C5 SING Y N 39 RFH C11 C5 SING N N 40 RFH C11 O4 DOUB N N 41 RFH C5 C10 DOUB Y N 42 RFH C8 O2 SING N N 43 RFH C8 C9 DOUB Y N 44 RFH N2 C43 DOUB N E 45 RFH C9 C10 SING Y N 46 RFH C9 C1 SING N N 47 RFH C10 C4 SING N N 48 RFH O1 C1 DOUB N N 49 RFH C1 C2 SING N N 50 RFH C4 O12 DOUB N N 51 RFH C4 C3 SING N N 52 RFH C3 C2 DOUB N N 53 RFH C3 C43 SING N N 54 RFH C2 O13 SING N N 55 RFH N1 H1 SING N N 56 RFH N1 H2 SING N N 57 RFH C30 H3 SING N N 58 RFH C30 H4 SING N N 59 RFH C30 H5 SING N N 60 RFH C17 H6 SING N N 61 RFH C18 H7 SING N N 62 RFH C19 H8 SING N N 63 RFH C20 H9 SING N N 64 RFH C31 H10 SING N N 65 RFH C31 H11 SING N N 66 RFH C31 H12 SING N N 67 RFH C21 H13 SING N N 68 RFH O10 H14 SING N N 69 RFH C22 H15 SING N N 70 RFH C32 H16 SING N N 71 RFH C32 H17 SING N N 72 RFH C32 H18 SING N N 73 RFH C23 H19 SING N N 74 RFH O9 H20 SING N N 75 RFH C24 H21 SING N N 76 RFH C33 H22 SING N N 77 RFH C33 H23 SING N N 78 RFH C33 H24 SING N N 79 RFH C25 H25 SING N N 80 RFH C36 H26 SING N N 81 RFH C36 H27 SING N N 82 RFH C36 H28 SING N N 83 RFH C26 H29 SING N N 84 RFH C34 H30 SING N N 85 RFH C34 H31 SING N N 86 RFH C34 H32 SING N N 87 RFH C27 H33 SING N N 88 RFH C37 H34 SING N N 89 RFH C37 H35 SING N N 90 RFH C37 H36 SING N N 91 RFH C28 H37 SING N N 92 RFH C29 H38 SING N N 93 RFH C13 H39 SING N N 94 RFH C13 H40 SING N N 95 RFH C13 H41 SING N N 96 RFH O2 H42 SING N N 97 RFH C14 H43 SING N N 98 RFH C14 H44 SING N N 99 RFH C14 H45 SING N N 100 RFH C43 H46 SING N N 101 RFH O13 H48 SING N N 102 RFH N2 N3 SING N N 103 RFH N3 C40 SING N N 104 RFH C40 C38 SING N N 105 RFH C38 N4 SING N N 106 RFH N4 C42 SING N N 107 RFH C42 C44 SING N N 108 RFH C44 N3 SING N N 109 RFH N4 C39 SING N N 110 RFH C40 H47 SING N N 111 RFH C40 H49 SING N N 112 RFH C38 H50 SING N N 113 RFH C38 H51 SING N N 114 RFH C42 H52 SING N N 115 RFH C42 H53 SING N N 116 RFH C44 H54 SING N N 117 RFH C44 H55 SING N N 118 RFH C39 H56 SING N N 119 RFH C39 H57 SING N N 120 RFH C39 H58 SING N N 121 # 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 RFH SMILES ACDLabs 12.01 "O=C(N)C(=[C@H][C@H]=[C@H]C(C)C(O)C(C)C(C(C)C(C(C)C(\C=C\OC1(C(c2c(O1)c(c(c3c2C(=O)C(=C(O)C3=O)[C@H]=NN4CCN(CC4)C)O)C)=O)C)OC)OC(=O)C)O)C" RFH InChI InChI 1.03 ;InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/b12-11+,19-14+,22-13+,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 ; RFH InChIKey InChI 1.03 ABIUUBSHMGGSQA-ONSLPDPNSA-N RFH SMILES_CANONICAL CACTVS 3.385 "CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C)c(O)c3C(=O)C(=C(/C=N/N4CCN(C)CC4)C(=O)c3c2C1=O)O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(C)/C(N)=O" RFH SMILES CACTVS 3.385 "CO[CH](C=CO[C]1(C)Oc2c(C)c(O)c3C(=O)C(=C(C=NN4CCN(C)CC4)C(=O)c3c2C1=O)O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)C=CC=C(C)C(N)=O" RFH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(c3c1O[C@](C3=O)(C)O/C=C/[C@@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C(\C)/C(=O)N)O)O)OC(=O)C)OC)C(=O)C(=C(C2=O)O)C=NN4CCN(CC4)C)O" RFH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(c3c1OC(C3=O)(C)OC=CC(C(C)C(C(C)C(C(C)C(C(C)C=CC=C(C)C(=O)N)O)O)OC(=O)C)OC)C(=O)C(=C(C2=O)O)C=NN4CCN(CC4)C)O" # 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 RFH "SYSTEMATIC NAME" ACDLabs 12.01 ;(1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate ; RFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[(1~{E},3~{S},4~{R},5~{S},6~{R},7~{R},8~{R},9~{S},10~{S},11~{E},13~{E})-15-azanyl-1-[(2~{S})-2,4-dimethyl-8-[(4-methylpiperazin-1-yl)iminomethyl]-5,7-bis(oxidanyl)-1,6,9-tris(oxidanylidene)benzo[e][1]benzofuran-2-yl]oxy-3-methoxy-4,6,8,10,14-pentamethyl-7,9-bis(oxidanyl)-15-oxidanylidene-pentadeca-1,11,13-trien-5-yl] ethanoate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RFH "Create component" 2018-01-25 RCSB RFH "Initial release" 2018-04-18 RCSB #