data_D9X
# 
_chem_comp.id                                    D9X 
_chem_comp.name                                  "(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C63 H81 N5 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-29 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        1132.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D9X 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7SZK 
_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 
D9X C01  C1  C 0 1 N N N 209.842 204.658 215.694 209.842 204.658 215.694 C01  D9X 1   
D9X C02  C2  C 0 1 Y N N 208.919 203.709 214.873 208.919 203.709 214.873 C02  D9X 2   
D9X C03  C3  C 0 1 Y N N 207.614 204.246 214.124 207.614 204.246 214.124 C03  D9X 3   
D9X C05  C4  C 0 1 Y N N 206.759 203.382 213.369 206.759 203.382 213.369 C05  D9X 4   
D9X C06  C5  C 0 1 N N N 205.668 204.146 212.808 205.668 204.146 212.808 C06  D9X 5   
D9X C07  C6  C 0 1 N N S 205.823 205.552 213.364 205.823 205.552 213.364 C07  D9X 6   
D9X C09  C7  C 0 1 N N N 203.864 204.813 214.716 203.864 204.813 214.716 C09  D9X 7   
D9X C10  C8  C 0 1 N N N 204.233 204.051 215.753 204.233 204.051 215.753 C10  D9X 8   
D9X C11  C9  C 0 1 N N S 203.331 202.919 216.271 203.331 202.919 216.271 C11  D9X 9   
D9X C12  C10 C 0 1 N N R 203.658 201.516 215.689 203.658 201.516 215.689 C12  D9X 10  
D9X C13  C11 C 0 1 N N S 202.792 200.481 216.450 202.792 200.481 216.450 C13  D9X 11  
D9X C14  C12 C 0 1 N N R 202.926 199.046 215.882 202.926 199.046 215.882 C14  D9X 12  
D9X C15  C13 C 0 1 N N R 202.408 198.077 216.940 202.408 198.077 216.940 C15  D9X 13  
D9X C17  C14 C 0 1 N N R 202.310 196.629 216.439 202.310 196.629 216.439 C17  D9X 14  
D9X C18  C15 C 0 1 N N S 203.689 196.097 216.059 203.689 196.097 216.059 C18  D9X 15  
D9X C20  C16 C 0 1 N N S 203.627 194.604 215.719 203.627 194.604 215.719 C20  D9X 16  
D9X C21  C17 C 0 1 N N N 205.020 194.087 215.317 205.020 194.087 215.317 C21  D9X 17  
D9X C22  C18 C 0 1 N N N 205.606 194.526 214.194 205.606 194.526 214.194 C22  D9X 18  
D9X C23  C19 C 0 1 N N N 207.034 193.986 213.782 207.034 193.986 213.782 C23  D9X 19  
D9X C24  C20 C 0 1 N N N 208.074 194.851 213.698 208.074 194.851 213.698 C24  D9X 20  
D9X C25  C21 C 0 1 N N N 207.806 196.372 214.004 207.806 196.372 214.004 C25  D9X 21  
D9X C27  C22 C 0 1 N N N 209.447 194.377 213.293 209.447 194.377 213.293 C27  D9X 22  
D9X C28  C23 C 0 1 N N N 202.661 194.378 214.544 202.661 194.378 214.544 C28  D9X 23  
D9X C29  C24 C 0 1 N N N 201.718 195.790 217.571 201.718 195.790 217.571 C29  D9X 24  
D9X C30  C25 C 0 1 N N N 202.104 198.926 214.595 202.104 198.926 214.595 C30  D9X 25  
D9X C32  C26 C 0 1 N N N 200.802 201.110 217.630 200.802 201.110 217.630 C32  D9X 26  
D9X C33  C27 C 0 1 N N N 199.309 200.666 217.850 199.309 200.666 217.850 C33  D9X 27  
D9X C35  C28 C 0 1 N N N 205.101 201.160 215.873 205.101 201.160 215.873 C35  D9X 28  
D9X C37  C29 C 0 1 N N N 203.120 204.076 218.348 203.120 204.076 218.348 C37  D9X 29  
D9X C38  C30 C 0 1 N N N 205.851 206.513 212.242 205.851 206.513 212.242 C38  D9X 30  
D9X C40  C31 C 0 1 Y N N 209.222 202.196 214.745 209.222 202.196 214.745 C40  D9X 31  
D9X C42  C32 C 0 1 Y N N 208.278 201.266 213.915 208.278 201.266 213.915 C42  D9X 32  
D9X C43  C33 C 0 1 Y N N 207.051 201.792 213.214 207.051 201.792 213.214 C43  D9X 33  
D9X C44  C34 C 0 1 N N N 206.118 200.830 212.388 206.118 200.830 212.388 C44  D9X 34  
D9X C46  C35 C 0 1 Y N N 204.092 200.321 210.956 204.092 200.321 210.956 C46  D9X 35  
D9X C47  C36 C 0 1 Y N N 202.738 200.761 210.244 202.738 200.761 210.244 C47  D9X 36  
D9X C49  C37 C 0 1 N N N 201.985 202.735 211.510 201.985 202.735 211.510 C49  D9X 37  
D9X C50  C38 C 0 1 Y N N 200.644 202.147 212.127 200.644 202.147 212.127 C50  D9X 38  
D9X C51  C39 C 0 1 Y N N 200.313 202.435 213.600 200.313 202.435 213.600 C51  D9X 39  
D9X C52  C40 C 0 1 Y N N 199.013 201.874 214.231 199.013 201.874 214.231 C52  D9X 40  
D9X C53  C41 C 0 1 Y N N 198.053 201.024 213.389 198.053 201.024 213.389 C53  D9X 41  
D9X C54  C42 C 0 1 N N N 196.745 200.460 214.027 196.745 200.460 214.027 C54  D9X 42  
D9X C56  C43 C 0 1 N N N 198.275 198.641 214.665 198.275 198.641 214.665 C56  D9X 43  
D9X C57  C44 C 0 1 N N N 198.430 197.311 215.422 198.430 197.311 215.422 C57  D9X 44  
D9X C59  C45 C 0 1 N N N 196.722 197.999 216.900 196.722 197.999 216.900 C59  D9X 45  
D9X C60  C46 C 0 1 N N N 196.456 199.260 216.069 196.456 199.260 216.069 C60  D9X 46  
D9X C61  C47 C 0 1 Y N N 198.380 200.738 211.913 198.380 200.738 211.913 C61  D9X 47  
D9X C62  C48 C 0 1 Y N N 199.679 201.302 211.282 199.679 201.302 211.282 C62  D9X 48  
D9X C63  C49 C 0 1 Y N N 201.876 199.693 209.512 201.876 199.693 209.512 C63  D9X 49  
D9X C64  C50 C 0 1 Y N N 202.318 198.189 209.488 202.318 198.189 209.488 C64  D9X 50  
D9X C66  C51 C 0 1 N N N 201.799 195.697 209.092 201.799 195.697 209.092 C66  D9X 51  
D9X C67  C52 C 0 1 N N N 201.421 195.316 210.530 201.421 195.316 210.530 C67  D9X 52  
D9X C69  C53 C 0 1 N N N 199.184 194.478 210.233 199.184 194.478 210.233 C69  D9X 53  
D9X C70  C54 C 0 1 N N N 198.350 193.746 211.378 198.350 193.746 211.378 C70  D9X 54  
D9X C71  C55 C 0 1 N N N 197.639 192.505 210.781 197.639 192.505 210.781 C71  D9X 55  
D9X C72  C56 C 0 1 N N N 199.317 193.273 212.554 199.317 193.273 212.554 C72  D9X 56  
D9X C73  C57 C 0 1 N N N 199.587 196.849 210.401 199.587 196.849 210.401 C73  D9X 57  
D9X C74  C58 C 0 1 N N N 200.003 197.205 208.968 200.003 197.205 208.968 C74  D9X 58  
D9X C75  C59 C 0 1 Y N N 203.638 197.775 210.214 203.638 197.775 210.214 C75  D9X 59  
D9X C76  C60 C 0 1 Y N N 204.492 198.859 210.940 204.492 198.859 210.940 C76  D9X 60  
D9X C78  C61 C 0 1 N N R 206.496 199.356 212.319 206.496 199.356 212.319 C78  D9X 61  
D9X C79  C62 C 0 1 N N R 207.747 198.815 213.033 207.747 198.815 213.033 C79  D9X 62  
D9X C81  C63 C 0 1 N N N 208.655 199.772 213.842 208.655 199.772 213.842 C81  D9X 63  
D9X N45  N1  N 0 1 N N N 204.922 201.280 211.677 204.922 201.280 211.677 N45  D9X 64  
D9X N55  N2  N 0 1 N N N 196.925 199.132 214.710 196.925 199.132 214.710 N55  D9X 65  
D9X N65  N3  N 0 1 N N N 201.489 197.134 208.800 201.489 197.134 208.800 N65  D9X 66  
D9X N68  N4  N 0 1 N N N 200.051 195.567 210.842 200.051 195.567 210.842 N68  D9X 67  
D9X N80  N5  N 0 1 N N N 208.002 197.356 212.867 208.002 197.356 212.867 N80  D9X 68  
D9X O04  O1  O 0 1 N N N 207.097 205.642 214.087 207.097 205.642 214.087 O04  D9X 69  
D9X O08  O2  O 0 1 N N N 204.711 205.883 214.265 204.711 205.883 214.265 O08  D9X 70  
D9X O16  O3  O 0 1 N N N 203.279 198.093 218.040 203.279 198.093 218.040 O16  D9X 71  
D9X O19  O4  O 0 1 N N N 204.568 196.291 217.138 204.568 196.291 217.138 O19  D9X 72  
D9X O26  O5  O 0 1 N N N 207.451 196.746 215.093 207.451 196.746 215.093 O26  D9X 73  
D9X O31  O6  O 0 1 N N N 201.448 200.858 216.374 201.448 200.858 216.374 O31  D9X 74  
D9X O34  O7  O 0 1 N N N 201.376 201.657 218.504 201.376 201.657 218.504 O34  D9X 75  
D9X O36  O8  O 0 1 N N N 203.472 202.860 217.656 203.472 202.860 217.656 O36  D9X 76  
D9X O39  O9  O 0 1 N N N 204.827 203.785 212.053 204.827 203.785 212.053 O39  D9X 77  
D9X O41  O10 O 0 1 N N N 210.369 201.647 215.384 210.369 201.647 215.384 O41  D9X 78  
D9X O48  O11 O 0 1 N N N 202.292 202.138 210.230 202.292 202.138 210.230 O48  D9X 79  
D9X O58  O12 O 0 1 N N N 197.227 196.929 216.097 197.227 196.929 216.097 O58  D9X 80  
D9X O77  O13 O 0 1 N N N 205.697 198.416 211.585 205.697 198.416 211.585 O77  D9X 81  
D9X O82  O14 O 0 1 N N N 209.619 199.371 214.393 209.619 199.371 214.393 O82  D9X 82  
D9X H011 H1  H 0 0 N N N 209.495 204.696 216.737 209.495 204.696 216.737 H011 D9X 83  
D9X H013 H2  H 0 0 N N N 210.875 204.280 215.665 210.875 204.280 215.665 H013 D9X 84  
D9X H012 H3  H 0 0 N N N 209.809 205.668 215.260 209.809 205.668 215.260 H012 D9X 85  
D9X H091 H4  H 0 0 N N N 202.926 204.623 214.216 202.926 204.623 214.216 H091 D9X 86  
D9X H101 H5  H 0 0 N N N 205.182 204.235 216.235 205.182 204.235 216.235 H101 D9X 87  
D9X H111 H6  H 0 0 N N N 202.291 203.162 216.007 202.291 203.162 216.007 H111 D9X 88  
D9X H121 H7  H 0 0 N N N 203.397 201.495 214.621 203.397 201.495 214.621 H121 D9X 89  
D9X H131 H8  H 0 0 N N N 203.122 200.465 217.499 203.122 200.465 217.499 H131 D9X 90  
D9X H141 H9  H 0 0 N N N 203.984 198.833 215.668 203.984 198.833 215.668 H141 D9X 91  
D9X H151 H10 H 0 0 N N N 201.404 198.404 217.249 201.404 198.404 217.249 H151 D9X 92  
D9X H171 H11 H 0 0 N N N 201.645 196.588 215.564 201.645 196.588 215.564 H171 D9X 93  
D9X H181 H12 H 0 0 N N N 204.045 196.643 215.173 204.045 196.643 215.173 H181 D9X 94  
D9X H201 H13 H 0 0 N N N 203.271 194.044 216.596 203.270 194.044 216.596 H201 D9X 95  
D9X H211 H14 H 0 0 N N N 205.528 193.367 215.942 205.527 193.367 215.942 H211 D9X 96  
D9X H221 H15 H 0 0 N N N 205.102 195.249 213.570 205.102 195.249 213.570 H221 D9X 97  
D9X H231 H16 H 0 0 N N N 207.179 192.937 213.569 207.179 192.937 213.569 H231 D9X 98  
D9X H273 H17 H 0 0 N N N 210.143 195.229 213.287 210.143 195.229 213.287 H273 D9X 99  
D9X H271 H18 H 0 0 N N N 209.800 193.621 214.010 209.800 193.621 214.010 H271 D9X 100 
D9X H272 H19 H 0 0 N N N 209.400 193.935 212.287 209.400 193.935 212.287 H272 D9X 101 
D9X H283 H20 H 0 0 N N N 201.660 194.743 214.816 201.660 194.743 214.816 H283 D9X 102 
D9X H282 H21 H 0 0 N N N 203.023 194.926 213.661 203.023 194.926 213.661 H282 D9X 103 
D9X H281 H22 H 0 0 N N N 202.609 193.304 214.313 202.609 193.304 214.313 H281 D9X 104 
D9X H292 H23 H 0 0 N N N 200.725 196.181 217.837 200.725 196.181 217.837 H292 D9X 105 
D9X H293 H24 H 0 0 N N N 201.624 194.745 217.242 201.624 194.745 217.242 H293 D9X 106 
D9X H291 H25 H 0 0 N N N 202.379 195.840 218.449 202.379 195.840 218.449 H291 D9X 107 
D9X H303 H26 H 0 0 N N N 202.199 197.907 214.192 202.199 197.907 214.192 H303 D9X 108 
D9X H302 H27 H 0 0 N N N 201.047 199.136 214.814 201.047 199.136 214.814 H302 D9X 109 
D9X H301 H28 H 0 0 N N N 202.475 199.649 213.854 202.475 199.649 213.854 H301 D9X 110 
D9X H331 H29 H 0 0 N N N 198.987 200.949 218.863 198.987 200.949 218.863 H331 D9X 111 
D9X H333 H30 H 0 0 N N N 198.666 201.163 217.109 198.666 201.163 217.109 H333 D9X 112 
D9X H332 H31 H 0 0 N N N 199.230 199.575 217.732 199.230 199.575 217.732 H332 D9X 113 
D9X H352 H32 H 0 0 N N N 205.290 200.163 215.449 205.290 200.163 215.449 H352 D9X 114 
D9X H353 H33 H 0 0 N N N 205.730 201.902 215.360 205.730 201.902 215.359 H353 D9X 115 
D9X H351 H34 H 0 0 N N N 205.343 201.154 216.946 205.343 201.154 216.946 H351 D9X 116 
D9X H371 H35 H 0 0 N N N 203.262 203.937 219.430 203.262 203.937 219.430 H371 D9X 117 
D9X H373 H36 H 0 0 N N N 203.763 204.897 217.997 203.762 204.897 217.997 H373 D9X 118 
D9X H372 H37 H 0 0 N N N 202.067 204.322 218.145 202.067 204.322 218.145 H372 D9X 119 
D9X H382 H38 H 0 0 N N N 205.963 207.534 212.636 205.963 207.534 212.636 H382 D9X 120 
D9X H383 H39 H 0 0 N N N 206.699 206.280 211.581 206.699 206.280 211.581 H383 D9X 121 
D9X H381 H40 H 0 0 N N N 204.912 206.440 211.674 204.912 206.440 211.674 H381 D9X 122 
D9X H491 H41 H 0 0 N N N 202.814 202.535 212.204 202.814 202.535 212.204 H491 D9X 123 
D9X H492 H42 H 0 0 N N N 201.870 203.821 211.378 201.870 203.821 211.378 H492 D9X 124 
D9X H511 H43 H 0 0 N N N 200.988 203.030 214.197 200.988 203.030 214.197 H511 D9X 125 
D9X H521 H44 H 0 0 N N N 198.783 202.082 215.265 198.783 202.082 215.266 H521 D9X 126 
D9X H541 H45 H 0 0 N N N 196.381 201.185 214.770 196.381 201.185 214.770 H541 D9X 127 
D9X H542 H46 H 0 0 N N N 195.994 200.342 213.232 195.995 200.342 213.232 H542 D9X 128 
D9X H562 H47 H 0 0 N N N 198.562 198.487 213.614 198.562 198.487 213.614 H562 D9X 129 
D9X H561 H48 H 0 0 N N N 198.940 199.389 215.121 198.940 199.389 215.121 H561 D9X 130 
D9X H571 H49 H 0 0 N N N 198.698 196.523 214.703 198.698 196.523 214.703 H571 D9X 131 
D9X H572 H50 H 0 0 N N N 199.234 197.418 216.165 199.234 197.418 216.165 H572 D9X 132 
D9X H591 H51 H 0 0 N N N 197.459 198.236 217.681 197.459 198.236 217.681 H591 D9X 133 
D9X H592 H52 H 0 0 N N N 195.781 197.678 217.370 195.781 197.678 217.370 H592 D9X 134 
D9X H602 H53 H 0 0 N N N 196.970 200.110 216.542 196.970 200.110 216.542 H602 D9X 135 
D9X H601 H54 H 0 0 N N N 195.373 199.450 216.052 195.373 199.450 216.053 H601 D9X 136 
D9X H611 H55 H 0 0 N N N 197.704 200.144 211.316 197.704 200.144 211.316 H611 D9X 137 
D9X H621 H56 H 0 0 N N N 199.906 201.100 210.246 199.906 201.100 210.246 H621 D9X 138 
D9X H631 H57 H 0 0 N N N 200.964 199.990 209.015 200.964 199.990 209.016 H631 D9X 139 
D9X H662 H58 H 0 0 N N N 201.234 195.061 208.394 201.234 195.061 208.394 H662 D9X 140 
D9X H661 H59 H 0 0 N N N 202.877 195.529 208.950 202.877 195.529 208.950 H661 D9X 141 
D9X H672 H60 H 0 0 N N N 201.619 194.243 210.670 201.620 194.243 210.670 H672 D9X 142 
D9X H671 H61 H 0 0 N N N 202.048 195.898 211.221 202.048 195.898 211.221 H671 D9X 143 
D9X H691 H62 H 0 0 N N N 198.491 194.927 209.507 198.490 194.927 209.507 H691 D9X 144 
D9X H692 H63 H 0 0 N N N 199.825 193.744 209.722 199.825 193.744 209.723 H692 D9X 145 
D9X H701 H64 H 0 0 N N N 197.602 194.444 211.783 197.602 194.444 211.783 H701 D9X 146 
D9X H711 H65 H 0 0 N N N 197.063 191.998 211.569 197.063 191.998 211.569 H711 D9X 147 
D9X H712 H66 H 0 0 N N N 196.959 192.823 209.977 196.959 192.824 209.977 H712 D9X 148 
D9X H713 H67 H 0 0 N N N 198.390 191.813 210.373 198.391 191.813 210.373 H713 D9X 149 
D9X H721 H68 H 0 0 N N N 198.727 192.771 213.335 198.727 192.771 213.335 H721 D9X 150 
D9X H723 H69 H 0 0 N N N 200.066 192.574 212.154 200.066 192.574 212.154 H723 D9X 151 
D9X H722 H70 H 0 0 N N N 199.825 194.148 212.985 199.825 194.148 212.985 H722 D9X 152 
D9X H731 H71 H 0 0 N N N 199.992 197.615 211.079 199.992 197.615 211.079 H731 D9X 153 
D9X H732 H72 H 0 0 N N N 198.488 196.856 210.454 198.488 196.856 210.454 H732 D9X 154 
D9X H742 H73 H 0 0 N N N 199.665 198.227 208.740 199.665 198.227 208.740 H742 D9X 155 
D9X H741 H74 H 0 0 N N N 199.529 196.498 208.271 199.529 196.498 208.271 H741 D9X 156 
D9X H751 H75 H 0 0 N N N 203.957 196.743 210.213 203.957 196.743 210.213 H751 D9X 157 
D9X H1   H76 H 0 1 N N N 207.150 198.613 213.934 207.150 198.613 213.934 H1   D9X 158 
D9X H801 H79 H 0 0 N N N 208.312 197.016 211.979 208.312 197.016 211.979 H801 D9X 159 
D9X H161 H80 H 0 0 N N N 202.963 197.491 218.704 202.963 197.491 218.704 H161 D9X 160 
D9X H191 H81 H 0 0 N N N 204.609 197.216 217.351 204.609 197.216 217.352 H191 D9X 161 
D9X H411 H82 H 0 0 N N N 210.413 200.714 215.210 210.413 200.714 215.210 H411 D9X 162 
D9X H2   H83 H 0 1 N N N 207.095 199.552 211.417 207.095 199.551 211.417 H2   D9X 163 
# 
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 
D9X N65 C74  SING N N 1   
D9X N65 C66  SING N N 2   
D9X N65 C64  SING N N 3   
D9X C74 C73  SING N N 4   
D9X C66 C67  SING N N 5   
D9X C64 C63  DOUB Y N 6   
D9X C64 C75  SING Y N 7   
D9X C63 C47  SING Y N 8   
D9X C75 C76  DOUB Y N 9   
D9X O48 C47  SING N N 10  
D9X O48 C49  SING N N 11  
D9X C69 N68  SING N N 12  
D9X C69 C70  SING N N 13  
D9X C47 C46  DOUB Y N 14  
D9X C73 N68  SING N N 15  
D9X C67 N68  SING N N 16  
D9X C71 C70  SING N N 17  
D9X C76 C46  SING Y N 18  
D9X C76 O77  SING N N 19  
D9X C46 N45  SING N N 20  
D9X C62 C61  DOUB Y N 21  
D9X C62 C50  SING Y N 22  
D9X C70 C72  SING N N 23  
D9X C49 C50  SING N N 24  
D9X O77 C78  SING N N 25  
D9X N45 C44  DOUB N N 26  
D9X C61 C53  SING Y N 27  
D9X O39 C06  DOUB N N 28  
D9X C50 C51  DOUB Y N 29  
D9X C38 C07  SING N N 30  
D9X C78 C44  SING N N 31  
D9X C78 C79  SING N N 32  
D9X C44 C43  SING N N 33  
D9X C06 C07  SING N N 34  
D9X C06 C05  SING N N 35  
D9X N80 C79  SING N N 36  
D9X N80 C25  SING N N 37  
D9X C79 C81  SING N N 38  
D9X C43 C05  DOUB Y N 39  
D9X C43 C42  SING Y N 40  
D9X C27 C24  SING N N 41  
D9X C07 O04  SING N N 42  
D9X C07 O08  SING N N 43  
D9X C05 C03  SING Y N 44  
D9X C53 C54  SING N N 45  
D9X C53 C52  DOUB Y N 46  
D9X C51 C52  SING Y N 47  
D9X C24 C23  DOUB N Z 48  
D9X C24 C25  SING N N 49  
D9X C23 C22  SING N N 50  
D9X C81 C42  SING N N 51  
D9X C81 O82  DOUB N N 52  
D9X C42 C40  DOUB Y N 53  
D9X C25 O26  DOUB N N 54  
D9X C54 N55  SING N N 55  
D9X O04 C03  SING N N 56  
D9X C03 C02  DOUB Y N 57  
D9X C22 C21  DOUB N E 58  
D9X O08 C09  SING N N 59  
D9X C28 C20  SING N N 60  
D9X C30 C14  SING N N 61  
D9X C56 N55  SING N N 62  
D9X C56 C57  SING N N 63  
D9X N55 C60  SING N N 64  
D9X C09 C10  DOUB N E 65  
D9X C40 C02  SING Y N 66  
D9X C40 O41  SING N N 67  
D9X C02 C01  SING N N 68  
D9X C21 C20  SING N N 69  
D9X C57 O58  SING N N 70  
D9X C12 C35  SING N N 71  
D9X C12 C11  SING N N 72  
D9X C12 C13  SING N N 73  
D9X C20 C18  SING N N 74  
D9X C10 C11  SING N N 75  
D9X C14 C13  SING N N 76  
D9X C14 C15  SING N N 77  
D9X C18 C17  SING N N 78  
D9X C18 O19  SING N N 79  
D9X C60 C59  SING N N 80  
D9X O58 C59  SING N N 81  
D9X C11 O36  SING N N 82  
D9X O31 C13  SING N N 83  
D9X O31 C32  SING N N 84  
D9X C17 C15  SING N N 85  
D9X C17 C29  SING N N 86  
D9X C15 O16  SING N N 87  
D9X C32 C33  SING N N 88  
D9X C32 O34  DOUB N N 89  
D9X O36 C37  SING N N 90  
D9X C01 H011 SING N N 91  
D9X C01 H013 SING N N 92  
D9X C01 H012 SING N N 93  
D9X C09 H091 SING N N 94  
D9X C10 H101 SING N N 95  
D9X C11 H111 SING N N 96  
D9X C12 H121 SING N N 97  
D9X C13 H131 SING N N 98  
D9X C14 H141 SING N N 99  
D9X C15 H151 SING N N 100 
D9X C17 H171 SING N N 101 
D9X C18 H181 SING N N 102 
D9X C20 H201 SING N N 103 
D9X C21 H211 SING N N 104 
D9X C22 H221 SING N N 105 
D9X C23 H231 SING N N 106 
D9X C27 H273 SING N N 107 
D9X C27 H271 SING N N 108 
D9X C27 H272 SING N N 109 
D9X C28 H283 SING N N 110 
D9X C28 H282 SING N N 111 
D9X C28 H281 SING N N 112 
D9X C29 H292 SING N N 113 
D9X C29 H293 SING N N 114 
D9X C29 H291 SING N N 115 
D9X C30 H303 SING N N 116 
D9X C30 H302 SING N N 117 
D9X C30 H301 SING N N 118 
D9X C33 H331 SING N N 119 
D9X C33 H333 SING N N 120 
D9X C33 H332 SING N N 121 
D9X C35 H352 SING N N 122 
D9X C35 H353 SING N N 123 
D9X C35 H351 SING N N 124 
D9X C37 H371 SING N N 125 
D9X C37 H373 SING N N 126 
D9X C37 H372 SING N N 127 
D9X C38 H382 SING N N 128 
D9X C38 H383 SING N N 129 
D9X C38 H381 SING N N 130 
D9X C49 H491 SING N N 131 
D9X C49 H492 SING N N 132 
D9X C51 H511 SING N N 133 
D9X C52 H521 SING N N 134 
D9X C54 H541 SING N N 135 
D9X C54 H542 SING N N 136 
D9X C56 H562 SING N N 137 
D9X C56 H561 SING N N 138 
D9X C57 H571 SING N N 139 
D9X C57 H572 SING N N 140 
D9X C59 H591 SING N N 141 
D9X C59 H592 SING N N 142 
D9X C60 H602 SING N N 143 
D9X C60 H601 SING N N 144 
D9X C61 H611 SING N N 145 
D9X C62 H621 SING N N 146 
D9X C63 H631 SING N N 147 
D9X C66 H662 SING N N 148 
D9X C66 H661 SING N N 149 
D9X C67 H672 SING N N 150 
D9X C67 H671 SING N N 151 
D9X C69 H691 SING N N 152 
D9X C69 H692 SING N N 153 
D9X C70 H701 SING N N 154 
D9X C71 H711 SING N N 155 
D9X C71 H712 SING N N 156 
D9X C71 H713 SING N N 157 
D9X C72 H721 SING N N 158 
D9X C72 H723 SING N N 159 
D9X C72 H722 SING N N 160 
D9X C73 H731 SING N N 161 
D9X C73 H732 SING N N 162 
D9X C74 H742 SING N N 163 
D9X C74 H741 SING N N 164 
D9X C75 H751 SING N N 165 
D9X C79 H1   SING N N 166 
D9X N80 H801 SING N N 167 
D9X O16 H161 SING N N 168 
D9X O19 H191 SING N N 169 
D9X O41 H411 SING N N 170 
D9X C78 H2   SING N N 171 
# 
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 
D9X SMILES           ACDLabs              12.01 "CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OCc2ccc(CN3CCOCC3)cc2)c1)c6C5=O"                                                                                                                                                                                                                                                                                                          
D9X InChI            InChI                1.03  "InChI=1S/C63H81N5O14/c1-34(2)31-66-20-22-68(23-21-66)44-29-46(78-33-43-17-15-42(16-18-43)32-67-24-27-77-28-25-67)51-47(30-44)81-60-52(64-51)48-49-56(72)40(8)59-50(48)61(74)63(10,82-59)79-26-19-45(76-11)37(5)58(80-41(9)69)39(7)55(71)38(6)54(70)35(3)13-12-14-36(4)62(75)65-53(60)57(49)73/h12-19,26,29-30,34-35,37-39,45,53-55,58,60,70-72H,20-25,27-28,31-33H2,1-11H3,(H,65,75)/b13-12+,26-19+,36-14-/t35-,37+,38+,39+,45-,53-,54-,55+,58+,60?,63-/m0/s1" 
D9X InChIKey         InChI                1.03  UDEJXCMVSYJLJC-UCSRSGSWSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                     
D9X SMILES_CANONICAL CACTVS               3.385 "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)[C@H](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@H]5Oc6cc(cc(OCc7ccc(CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C"                                                                                                                                                                                                                                                       
D9X SMILES           CACTVS               3.385 "CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4C(=O)[CH](NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)[CH]5Oc6cc(cc(OCc7ccc(CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C"                                                                                                                                                                                                                                                                            
D9X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "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(C2=O)C5C3=Nc6c(cc(cc6OCc7ccc(cc7)CN8CCOCC8)N9CCN(CC9)CC(C)C)O5)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O"                                                                                                                                                                                                                                                            
D9X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(C2=O)C5C3=Nc6c(cc(cc6OCc7ccc(cc7)CN8CCOCC8)N9CCN(CC9)CC(C)C)O5)C)C)O)C)O)C)OC(=O)C)C)OC)C)O"                                                                                                                                                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           D9X 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-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 
D9X "Create component" 2021-11-29 RCSB 
D9X "Initial release"  2022-07-13 RCSB 
# 
