data_1RL
# 
_chem_comp.id                                    1RL 
_chem_comp.name                                  Benzoxazinorifamycin-2b 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C49 H61 N3 O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-09 
_chem_comp.pdbx_modified_date                    2013-05-17 
_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                        900.021 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1RL 
_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        4KN4 
_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 
1RL C1   C1   C 0 1 N N N -113.336 26.678 9.336  -113.336 26.678 9.336  C1   1RL 1   
1RL C2   C2   C 0 1 N N N -112.205 26.344 8.513  -112.205 26.344 8.513  C2   1RL 2   
1RL C3   C3   C 0 1 N N N -110.926 26.702 8.914  -110.926 26.702 8.914  C3   1RL 3   
1RL C4   C4   C 0 1 N N N -110.689 27.402 10.154 -110.689 27.402 10.154 C4   1RL 4   
1RL C5   C5   C 0 1 Y N N -111.925 28.470 12.345 -111.925 28.470 12.345 C5   1RL 5   
1RL C6   C6   C 0 1 Y N N -113.109 28.792 12.948 -113.109 28.792 12.948 C6   1RL 6   
1RL C7   C7   C 0 1 Y N N -114.438 28.447 12.386 -114.438 28.447 12.386 C7   1RL 7   
1RL C8   C8   C 0 1 Y N N -114.333 27.633 11.273 -114.333 27.633 11.273 C8   1RL 8   
1RL C9   C9   C 0 1 Y N N -113.141 27.385 10.589 -113.141 27.385 10.589 C9   1RL 9   
1RL C10  C10  C 0 1 Y N N -111.838 27.746 11.012 -111.838 27.746 11.012 C10  1RL 10  
1RL C11  C11  C 0 1 N N N -110.982 28.926 13.101 -110.982 28.926 13.101 C11  1RL 11  
1RL C12  C12  C 0 1 N N S -111.337 29.756 14.088 -111.337 29.756 14.088 C12  1RL 12  
1RL C13  C13  C 0 1 N N N -110.595 29.380 15.346 -110.595 29.380 15.346 C13  1RL 13  
1RL C14  C14  C 0 1 N N N -115.686 28.497 13.242 -115.686 28.497 13.242 C14  1RL 14  
1RL C15  C15  C 0 1 N N N -112.722 26.396 6.051  -112.722 26.396 6.051  C15  1RL 15  
1RL C16  C16  C 0 1 N N N -112.905 25.702 4.724  -112.905 25.702 4.724  C16  1RL 16  
1RL C17  C17  C 0 1 N N N -113.481 26.488 3.548  -113.481 26.488 3.548  C17  1RL 17  
1RL C18  C18  C 0 1 N N N -112.559 27.409 2.745  -112.559 27.409 2.745  C18  1RL 18  
1RL C19  C19  C 0 1 N N N -111.217 27.860 3.323  -111.217 27.860 3.323  C19  1RL 19  
1RL C20  C20  C 0 1 N N S -110.729 29.271 3.149  -110.729 29.271 3.149  C20  1RL 20  
1RL C21  C21  C 0 1 N N S -110.972 30.062 4.423  -110.972 30.062 4.423  C21  1RL 21  
1RL C22  C22  C 0 1 N N R -109.934 31.098 4.796  -109.934 31.098 4.796  C22  1RL 22  
1RL C23  C23  C 0 1 N N R -110.470 31.936 5.952  -110.470 31.936 5.952  C23  1RL 23  
1RL C24  C24  C 0 1 N N R -109.753 31.756 7.265  -109.753 31.756 7.265  C24  1RL 24  
1RL C25  C25  C 0 1 N N S -110.242 32.849 8.192  -110.242 32.849 8.192  C25  1RL 25  
1RL C26  C26  C 0 1 N N R -110.687 32.260 9.510  -110.687 32.260 9.510  C26  1RL 26  
1RL C27  C27  C 0 1 N N S -110.845 33.312 10.587 -110.845 33.312 10.587 C27  1RL 27  
1RL C28  C28  C 0 1 N N N -111.209 32.851 11.999 -111.209 32.851 11.999 C28  1RL 28  
1RL C29  C29  C 0 1 N N N -110.910 31.528 12.378 -110.910 31.528 12.378 C29  1RL 29  
1RL C30  C30  C 0 1 N N N -112.301 24.342 4.495  -112.301 24.342 4.495  C30  1RL 30  
1RL C31  C31  C 0 1 N N N -109.305 29.156 2.721  -109.305 29.156 2.721  C31  1RL 31  
1RL C32  C32  C 0 1 N N N -109.599 31.989 3.656  -109.599 31.989 3.656  C32  1RL 32  
1RL C33  C33  C 0 1 N N N -108.265 31.818 7.122  -108.265 31.818 7.122  C33  1RL 33  
1RL C34  C34  C 0 1 N N N -111.983 31.539 9.300  -111.983 31.539 9.300  C34  1RL 34  
1RL C35  C35  C 0 1 N N N -109.233 34.967 7.706  -109.233 34.967 7.706  C35  1RL 35  
1RL C36  C36  C 0 1 N N N -107.936 35.674 7.472  -107.936 35.674 7.472  C36  1RL 36  
1RL C37  C37  C 0 1 N N N -110.855 35.691 11.165 -110.855 35.691 11.165 C37  1RL 37  
1RL N1   N1   N 0 1 N N N -112.386 25.639 7.251  -112.386 25.639 7.251  N1   1RL 38  
1RL O01  O01  O 0 1 N N N -109.892 26.346 8.065  -109.892 26.346 8.065  O01  1RL 39  
1RL C01  C01  C 0 1 Y N N -108.609 26.696 8.456  -108.609 26.696 8.456  C01  1RL 40  
1RL C02  C02  C 0 1 Y N N -108.363 27.377 9.656  -108.363 27.377 9.656  C02  1RL 41  
1RL N3   N3   N 0 1 N N N -109.392 27.712 10.467 -109.392 27.712 10.467 N3   1RL 42  
1RL O1   O1   O 0 1 N N N -114.461 26.366 8.980  -114.461 26.366 8.980  O1   1RL 43  
1RL O2   O2   O 0 1 N N N -115.508 27.217 10.675 -115.508 27.217 10.675 O2   1RL 44  
1RL O3   O3   O 0 1 N N N -112.791 29.585 14.325 -112.791 29.585 14.325 O3   1RL 45  
1RL O4   O4   O 0 1 N N N -109.828 28.607 12.942 -109.828 28.607 12.942 O4   1RL 46  
1RL O5   O5   O 0 1 N N N -111.031 31.107 13.743 -111.031 31.107 13.743 O5   1RL 47  
1RL O6   O6   O 0 1 N N N -110.916 34.651 10.239 -110.916 34.651 10.239 O6   1RL 48  
1RL O7   O7   O 0 1 N N N -109.241 33.768 8.389  -109.241 33.768 8.389  O7   1RL 49  
1RL O8   O8   O 0 1 N N N -110.286 35.523 7.393  -110.286 35.523 7.393  O8   1RL 50  
1RL O9   O9   O 0 1 N N N -111.778 31.598 6.158  -111.778 31.598 6.158  O9   1RL 51  
1RL O10  O10  O 0 1 N N N -112.169 30.705 4.267  -112.169 30.705 4.267  O10  1RL 52  
1RL O11  O11  O 0 1 N N N -112.849 27.607 6.120  -112.849 27.607 6.120  O11  1RL 53  
1RL C03  C03  C 0 1 Y N N -107.599 26.326 7.584  -107.599 26.326 7.584  C03  1RL 54  
1RL C04  C04  C 0 1 Y N N -106.283 26.640 7.903  -106.283 26.640 7.903  C04  1RL 55  
1RL C05  C05  C 0 1 Y N N -105.990 27.318 9.086  -105.990 27.318 9.086  C05  1RL 56  
1RL C06  C06  C 0 1 Y N N -107.006 27.688 9.962  -107.006 27.688 9.962  C06  1RL 57  
1RL O    O    O 0 1 N N N -106.691 28.375 11.153 -106.691 28.375 11.153 O    1RL 58  
1RL C07  C07  C 0 1 N N N -105.354 28.729 11.494 -105.354 28.729 11.494 C07  1RL 59  
1RL C08  C08  C 0 1 N N N -105.297 29.207 12.949 -105.297 29.207 12.949 C08  1RL 60  
1RL N    N    N 0 1 N N N -105.674 28.102 13.872 -105.674 28.102 13.872 N    1RL 61  
1RL C09  C09  C 0 1 N N N -105.093 28.338 15.198 -105.093 28.338 15.198 C09  1RL 62  
1RL C38  C38  C 0 1 N N N -105.276 27.165 16.133 -105.276 27.165 16.133 C38  1RL 63  
1RL C39  C39  C 0 1 N N N -107.125 28.006 13.973 -107.125 28.006 13.973 C39  1RL 64  
1RL C    C    C 0 1 N N N -107.530 26.613 13.562 -107.530 26.613 13.562 C    1RL 65  
1RL H131 H131 H 0 0 N N N -110.884 30.061 16.160 -110.884 30.061 16.160 H131 1RL 66  
1RL H132 H132 H 0 0 N N N -110.847 28.346 15.625 -110.847 28.346 15.625 H132 1RL 67  
1RL H133 H133 H 0 0 N N N -109.512 29.459 15.170 -109.512 29.458 15.170 H133 1RL 68  
1RL H143 H143 H 0 0 N N N -115.725 27.607 13.887 -115.725 27.607 13.887 H143 1RL 69  
1RL H141 H141 H 0 0 N N N -115.666 29.402 13.867 -115.665 29.402 13.867 H141 1RL 70  
1RL H142 H142 H 0 0 N N N -116.574 28.519 12.594 -116.574 28.519 12.594 H142 1RL 71  
1RL H171 H171 H 0 0 N N N -114.525 26.395 3.286  -114.525 26.395 3.286  H171 1RL 72  
1RL H181 H181 H 0 0 N N N -112.859 27.743 1.763  -112.859 27.743 1.763  H181 1RL 73  
1RL H191 H191 H 0 0 N N N -110.609 27.152 3.866  -110.609 27.152 3.866  H191 1RL 74  
1RL H201 H201 H 0 0 N N N -111.303 29.741 2.337  -111.303 29.741 2.337  H201 1RL 75  
1RL H211 H211 H 0 0 N N N -111.042 29.344 5.253  -111.042 29.344 5.253  H211 1RL 76  
1RL H221 H221 H 0 0 N N N -109.022 30.581 5.130  -109.022 30.581 5.130  H221 1RL 77  
1RL H231 H231 H 0 0 N N N -110.395 32.995 5.664  -110.395 32.995 5.664  H231 1RL 78  
1RL H241 H241 H 0 0 N N N -110.031 30.781 7.691  -110.031 30.781 7.691  H241 1RL 79  
1RL H251 H251 H 0 0 N N N -111.111 33.333 7.722  -111.111 33.333 7.722  H251 1RL 80  
1RL H261 H261 H 0 0 N N N -109.930 31.534 9.841  -109.930 31.534 9.841  H261 1RL 81  
1RL H271 H271 H 0 0 N N N -109.767 33.349 10.804 -109.767 33.349 10.804 H271 1RL 82  
1RL H281 H281 H 0 0 N N N -111.686 33.527 12.693 -111.686 33.527 12.693 H281 1RL 83  
1RL H291 H291 H 0 0 N N N -110.585 30.820 11.630 -110.585 30.820 11.630 H291 1RL 84  
1RL H302 H302 H 0 0 N N N -111.942 23.934 5.451  -111.942 23.934 5.451  H302 1RL 85  
1RL H303 H303 H 0 0 N N N -113.062 23.670 4.072  -113.062 23.670 4.072  H303 1RL 86  
1RL H301 H301 H 0 0 N N N -111.458 24.429 3.794  -111.458 24.429 3.794  H301 1RL 87  
1RL H313 H313 H 0 0 N N N -108.883 30.161 2.575  -108.883 30.161 2.575  H313 1RL 88  
1RL H312 H312 H 0 0 N N N -108.731 28.627 3.496  -108.731 28.627 3.496  H312 1RL 89  
1RL H311 H311 H 0 0 N N N -109.250 28.595 1.777  -109.250 28.594 1.777  H311 1RL 90  
1RL H323 H323 H 0 0 N N N -108.843 32.723 3.973  -108.843 32.723 3.973  H323 1RL 91  
1RL H321 H321 H 0 0 N N N -109.200 31.388 2.826  -109.200 31.388 2.826  H321 1RL 92  
1RL H322 H322 H 0 0 N N N -110.506 32.516 3.324  -110.506 32.516 3.324  H322 1RL 93  
1RL H331 H331 H 0 0 N N N -107.795 31.681 8.107  -107.795 31.681 8.107  H331 1RL 94  
1RL H333 H333 H 0 0 N N N -107.929 31.022 6.442  -107.929 31.022 6.442  H333 1RL 95  
1RL H332 H332 H 0 0 N N N -107.977 32.797 6.711  -107.977 32.797 6.711  H332 1RL 96  
1RL H341 H341 H 0 0 N N N -112.320 31.104 10.253 -112.320 31.104 10.253 H341 1RL 97  
1RL H343 H343 H 0 0 N N N -112.741 32.246 8.932  -112.741 32.246 8.932  H343 1RL 98  
1RL H342 H342 H 0 0 N N N -111.841 30.737 8.561  -111.841 30.737 8.561  H342 1RL 99  
1RL H362 H362 H 0 0 N N N -108.131 36.659 7.022  -108.131 36.659 7.022  H362 1RL 100 
1RL H361 H361 H 0 0 N N N -107.413 35.806 8.430  -107.412 35.806 8.430  H361 1RL 101 
1RL H363 H363 H 0 0 N N N -107.311 35.077 6.792  -107.311 35.077 6.792  H363 1RL 102 
1RL H373 H373 H 0 0 N N N -110.933 36.655 10.640 -110.933 36.655 10.640 H373 1RL 103 
1RL H371 H371 H 0 0 N N N -111.686 35.595 11.880 -111.686 35.595 11.880 H371 1RL 104 
1RL H372 H372 H 0 0 N N N -109.898 35.644 11.706 -109.898 35.644 11.706 H372 1RL 105 
1RL H11  H11  H 0 1 N N N -112.281 24.645 7.208  -112.281 24.646 7.208  H11  1RL 106 
1RL H21  H21  H 0 1 N N N -115.309 26.782 9.854  -115.309 26.782 9.854  H21  1RL 107 
1RL H91  H91  H 0 1 N N N -112.129 32.111 6.876  -112.129 32.111 6.876  H91  1RL 108 
1RL H101 H101 H 0 0 N N N -112.359 31.214 5.046  -112.359 31.214 5.046  H101 1RL 109 
1RL H031 H031 H 0 0 N N N -107.830 25.801 6.669  -107.830 25.801 6.669  H031 1RL 110 
1RL H041 H041 H 0 0 N N N -105.485 26.358 7.232  -105.485 26.358 7.233  H041 1RL 111 
1RL H051 H051 H 0 0 N N N -104.964 27.558 9.325  -104.965 27.558 9.325  H051 1RL 112 
1RL H072 H072 H 0 0 N N N -104.702 27.852 11.372 -104.702 27.852 11.372 H072 1RL 113 
1RL H071 H071 H 0 0 N N N -105.010 29.536 10.831 -105.010 29.536 10.831 H071 1RL 114 
1RL H081 H081 H 0 0 N N N -104.275 29.541 13.181 -104.275 29.541 13.181 H081 1RL 115 
1RL H082 H082 H 0 0 N N N -105.996 30.046 13.083 -105.996 30.046 13.083 H082 1RL 116 
1RL H092 H092 H 0 0 N N N -104.016 28.530 15.081 -104.016 28.530 15.081 H092 1RL 117 
1RL H091 H091 H 0 0 N N N -105.577 29.221 15.642 -105.577 29.221 15.642 H091 1RL 118 
1RL H382 H382 H 0 0 N N N -104.823 27.398 17.108 -104.823 27.398 17.108 H382 1RL 119 
1RL H383 H383 H 0 0 N N N -106.350 26.967 16.266 -106.350 26.967 16.266 H383 1RL 120 
1RL H381 H381 H 0 0 N N N -104.789 26.276 15.705 -104.789 26.276 15.705 H381 1RL 121 
1RL H391 H391 H 0 0 N N N -107.595 28.743 13.306 -107.595 28.743 13.306 H391 1RL 122 
1RL H392 H392 H 0 0 N N N -107.440 28.196 15.010 -107.440 28.196 15.010 H392 1RL 123 
1RL HC2  HC2  H 0 1 N N N -108.623 26.514 13.629 -108.623 26.514 13.629 HC2  1RL 124 
1RL HC1  HC1  H 0 1 N N N -107.208 26.428 12.526 -107.208 26.428 12.526 HC1  1RL 125 
1RL HC3  HC3  H 0 1 N N N -107.053 25.881 14.230 -107.053 25.881 14.230 HC3  1RL 126 
# 
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 
1RL C31 C20  SING N N 1   
1RL C18 C19  DOUB N Z 2   
1RL C18 C17  SING N N 3   
1RL C20 C19  SING N N 4   
1RL C20 C21  SING N N 5   
1RL C17 C16  DOUB N Z 6   
1RL C32 C22  SING N N 7   
1RL O10 C21  SING N N 8   
1RL C21 C22  SING N N 9   
1RL C30 C16  SING N N 10  
1RL C16 C15  SING N N 11  
1RL C22 C23  SING N N 12  
1RL C23 O9   SING N N 13  
1RL C23 C24  SING N N 14  
1RL C15 O11  DOUB N N 15  
1RL C15 N1   SING N N 16  
1RL C33 C24  SING N N 17  
1RL N1  C2   SING N N 18  
1RL C24 C25  SING N N 19  
1RL O8  C35  DOUB N N 20  
1RL C36 C35  SING N N 21  
1RL C03 C04  DOUB Y N 22  
1RL C03 C01  SING Y N 23  
1RL C35 O7   SING N N 24  
1RL C04 C05  SING Y N 25  
1RL O01 C01  SING N N 26  
1RL O01 C3   SING N N 27  
1RL C25 O7   SING N N 28  
1RL C25 C26  SING N N 29  
1RL C01 C02  DOUB Y N 30  
1RL C2  C3   DOUB N N 31  
1RL C2  C1   SING N N 32  
1RL C3  C4   SING N N 33  
1RL O1  C1   DOUB N N 34  
1RL C05 C06  DOUB Y N 35  
1RL C34 C26  SING N N 36  
1RL C1  C9   SING N N 37  
1RL C26 C27  SING N N 38  
1RL C02 C06  SING Y N 39  
1RL C02 N3   SING N N 40  
1RL C06 O    SING N N 41  
1RL C4  N3   DOUB N N 42  
1RL C4  C10  SING N N 43  
1RL O6  C27  SING N N 44  
1RL O6  C37  SING N N 45  
1RL C27 C28  SING N N 46  
1RL C9  C10  DOUB Y N 47  
1RL C9  C8   SING Y N 48  
1RL O2  C8   SING N N 49  
1RL C10 C5   SING Y N 50  
1RL O   C07  SING N N 51  
1RL C8  C7   DOUB Y N 52  
1RL C07 C08  SING N N 53  
1RL C28 C29  DOUB N E 54  
1RL C5  C6   DOUB Y N 55  
1RL C5  C11  SING N N 56  
1RL C29 O5   SING N N 57  
1RL C7  C6   SING Y N 58  
1RL C7  C14  SING N N 59  
1RL O4  C11  DOUB N N 60  
1RL C6  O3   SING N N 61  
1RL C08 N    SING N N 62  
1RL C11 C12  SING N N 63  
1RL C   C39  SING N N 64  
1RL O5  C12  SING N N 65  
1RL N   C39  SING N N 66  
1RL N   C09  SING N N 67  
1RL C12 O3   SING N N 68  
1RL C12 C13  SING N N 69  
1RL C09 C38  SING N N 70  
1RL C13 H131 SING N N 71  
1RL C13 H132 SING N N 72  
1RL C13 H133 SING N N 73  
1RL C14 H143 SING N N 74  
1RL C14 H141 SING N N 75  
1RL C14 H142 SING N N 76  
1RL C17 H171 SING N N 77  
1RL C18 H181 SING N N 78  
1RL C19 H191 SING N N 79  
1RL C20 H201 SING N N 80  
1RL C21 H211 SING N N 81  
1RL C22 H221 SING N N 82  
1RL C23 H231 SING N N 83  
1RL C24 H241 SING N N 84  
1RL C25 H251 SING N N 85  
1RL C26 H261 SING N N 86  
1RL C27 H271 SING N N 87  
1RL C28 H281 SING N N 88  
1RL C29 H291 SING N N 89  
1RL C30 H302 SING N N 90  
1RL C30 H303 SING N N 91  
1RL C30 H301 SING N N 92  
1RL C31 H313 SING N N 93  
1RL C31 H312 SING N N 94  
1RL C31 H311 SING N N 95  
1RL C32 H323 SING N N 96  
1RL C32 H321 SING N N 97  
1RL C32 H322 SING N N 98  
1RL C33 H331 SING N N 99  
1RL C33 H333 SING N N 100 
1RL C33 H332 SING N N 101 
1RL C34 H341 SING N N 102 
1RL C34 H343 SING N N 103 
1RL C34 H342 SING N N 104 
1RL C36 H362 SING N N 105 
1RL C36 H361 SING N N 106 
1RL C36 H363 SING N N 107 
1RL C37 H373 SING N N 108 
1RL C37 H371 SING N N 109 
1RL C37 H372 SING N N 110 
1RL N1  H11  SING N N 111 
1RL O2  H21  SING N N 112 
1RL O9  H91  SING N N 113 
1RL O10 H101 SING N N 114 
1RL C03 H031 SING N N 115 
1RL C04 H041 SING N N 116 
1RL C05 H051 SING N N 117 
1RL C07 H072 SING N N 118 
1RL C07 H071 SING N N 119 
1RL C08 H081 SING N N 120 
1RL C08 H082 SING N N 121 
1RL C09 H092 SING N N 122 
1RL C09 H091 SING N N 123 
1RL C38 H382 SING N N 124 
1RL C38 H383 SING N N 125 
1RL C38 H381 SING N N 126 
1RL C39 H391 SING N N 127 
1RL C39 H392 SING N N 128 
1RL C   HC2  SING N N 129 
1RL C   HC1  SING N N 130 
1RL C   HC3  SING N N 131 
# 
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 
1RL SMILES           ACDLabs              12.01 "O=C6c5c1OC6(OC=CC(OC)C(C)C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)NC=2C(=O)c(c(O)c1C)c5C3=Nc4c(OC=23)cccc4OCCN(CC)CC)C)C)C" 
1RL InChI            InChI                1.03  
;InChI=1S/C49H61N3O13/c1-12-52(13-2)21-23-61-32-18-15-19-33-37(32)50-38-34-35-42(56)29(8)45-36(34)47(58)49(10,65-45)62-22-20-31(60-11)26(5)44(63-30(9)53)28(7)41(55)27(6)40(54)24(3)16-14-17-25(4)48(59)51-39(43(35)57)46(38)64-33/h14-20,22,24,26-28,31,40-41,44,54-56H,12-13,21,23H2,1-11H3,(H,51,59)/b16-14?,22-20+,25-17-/t24-,26+,27+,28+,31-,40-,41+,44+,49-/m0/s1
;
1RL InChIKey         InChI                1.03  NCYSEZCFZIFVEB-WLRQHHRRSA-N 
1RL SMILES_CANONICAL CACTVS               3.370 "CCN(CC)CCOc1cccc2OC3=C4NC(=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](C)[C@@H](OC)\C=C\O[C@@]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C" 
1RL SMILES           CACTVS               3.370 "CCN(CC)CCOc1cccc2OC3=C4NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[C]5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc12)c6C5=O)C" 
1RL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)[C@](O6)(O/C=C/C([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O" 
1RL SMILES           "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCOc1cccc2c1N=C3c4c5c(c(c6c4C(=O)C(O6)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C3O2)C5=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)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 
1RL "SYSTEMATIC NAME" ACDLabs 12.01 
"(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-12-[2-(diethylamino)ethoxy]-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,6,15-trioxo-1,2-dihydro-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 
1RL "Create component" 2013-05-09 RCSB 
1RL "Initial release"  2013-05-22 RCSB 
# 
