data_7MQ
# 
_chem_comp.id                                    7MQ 
_chem_comp.name                                  "MENAQUINONE-7 (ALTERED)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H64 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      MQ7 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        648.999 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7MQ 
_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        3PRC 
_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 
7MQ C1   C1   C 0 1 N N N 125.620 83.935 10.199 -0.018 0.531  -10.823 C1   7MQ 1   
7MQ O1   O1   O 0 1 N N N 125.635 84.627 11.185 -0.774 1.470  -10.672 O1   7MQ 2   
7MQ C2   C2   C 0 1 N N N 124.772 82.775 10.194 -0.465 -0.837 -10.501 C2   7MQ 3   
7MQ C3M  C3M  C 0 1 N N N 123.757 80.801 8.970  -0.137 -3.270 -10.335 C3M  7MQ 4   
7MQ C3   C3   C 0 1 N N N 124.689 82.005 9.062  0.353  -1.885 -10.668 C3   7MQ 5   
7MQ C4   C4   C 0 1 N N N 125.470 82.338 7.881  1.726  -1.701 -11.173 C4   7MQ 6   
7MQ O4   O4   O 0 1 N N N 125.451 81.616 6.897  2.456  -2.661 -11.319 O4   7MQ 7   
7MQ C5   C5   C 0 1 Y N N 126.329 83.501 7.905  2.212  -0.343 -11.501 C5   7MQ 8   
7MQ C6   C6   C 0 1 Y N N 127.117 83.790 6.804  3.502  -0.143 -11.979 C6   7MQ 9   
7MQ C7   C7   C 0 1 Y N N 127.981 84.871 6.829  3.933  1.139  -12.280 C7   7MQ 10  
7MQ C8   C8   C 0 1 Y N N 128.054 85.672 7.960  3.089  2.220  -12.108 C8   7MQ 11  
7MQ C9   C9   C 0 1 Y N N 127.269 85.384 9.054  1.800  2.036  -11.632 C9   7MQ 12  
7MQ C10  C10  C 0 1 Y N N 126.399 84.280 9.024  1.353  0.756  -11.326 C10  7MQ 13  
7MQ C11  C11  C 0 1 N N N 124.019 82.392 11.466 -1.862 -1.060 -9.984  C11  7MQ 14  
7MQ C12  C12  C 0 1 N N N 124.714 81.402 12.231 -1.859 -0.980 -8.479  C12  7MQ 15  
7MQ C13  C13  C 0 1 N N N 125.216 81.515 13.503 -2.670 -0.154 -7.865  C13  7MQ 16  
7MQ C14  C14  C 0 1 N N N 125.118 82.797 14.309 -3.681 0.635  -8.656  C14  7MQ 17  
7MQ C15  C15  C 0 1 N N N 125.868 80.337 14.140 -2.592 0.005  -6.369  C15  7MQ 18  
7MQ C16  C16  C 0 1 N N N 125.094 79.982 15.398 -1.606 1.123  -6.026  C16  7MQ 19  
7MQ C17  C17  C 0 1 N N N 123.763 79.526 15.011 -1.528 1.283  -4.530  C17  7MQ 20  
7MQ C18  C18  C 0 1 N N N 123.130 78.312 15.266 -0.368 1.222  -3.924  C18  7MQ 21  
7MQ C19  C19  C 0 1 N N N 123.714 77.179 16.128 0.899  1.117  -4.732  C19  7MQ 22  
7MQ C20  C20  C 0 1 N N N 121.734 78.035 14.752 -0.301 1.256  -2.419  C20  7MQ 23  
7MQ C21  C21  C 0 1 N N N 120.760 78.082 15.934 -0.374 -0.170 -1.872  C21  7MQ 24  
7MQ C22  C22  C 0 1 N N N 120.470 79.409 16.511 -0.307 -0.135 -0.367  C22  7MQ 25  
7MQ C23  C23  C 0 1 N N N 120.096 79.625 17.817 -1.251 -0.701 0.343   C23  7MQ 26  
7MQ C24  C24  C 0 1 N N N 119.934 78.491 18.754 -2.465 -1.277 -0.339  C24  7MQ 27  
7MQ C25  C25  C 0 1 N N N 119.819 80.938 18.463 -1.123 -0.775 1.842   C25  7MQ 28  
7MQ C26  C26  C 0 1 N N N 118.334 81.082 18.386 -1.751 0.470  2.470   C26  7MQ 29  
7MQ C27  C27  C 0 1 N N N 117.942 82.350 18.841 -1.623 0.396  3.970   C27  7MQ 30  
7MQ C28  C28  C 0 1 N N N 116.762 83.043 18.645 -1.047 1.371  4.627   C28  7MQ 31  
7MQ C29  C29  C 0 1 N N N 115.586 82.523 17.824 -0.613 2.617  3.899   C29  7MQ 32  
7MQ C30  C30  C 0 1 N N N 116.623 84.428 19.260 -0.817 1.247  6.111   C30  7MQ 33  
7MQ C31  C31  C 0 1 N N N 115.559 84.579 20.324 0.550  0.611  6.365   C31  7MQ 34  
7MQ C32  C32  C 0 1 N N N 115.438 86.063 20.695 0.779  0.487  7.849   C32  7MQ 35  
7MQ C33  C33  C 0 1 N N N 114.318 86.867 20.934 1.076  -0.677 8.371   C33  7MQ 36  
7MQ C34  C34  C 0 1 N N N 112.891 86.313 20.860 1.299  -1.869 7.476   C34  7MQ 37  
7MQ C35  C35  C 0 1 N N N 114.295 88.362 21.269 1.193  -0.824 9.866   C35  7MQ 38  
7MQ C36  C36  C 0 1 N N N 113.704 89.042 20.026 -0.170 -1.196 10.451  C36  7MQ 39  
7MQ C37  C37  C 0 1 N N N 113.576 90.517 20.049 -0.053 -1.343 11.946  C37  7MQ 40  
7MQ C38  C38  C 0 1 N N N 112.685 91.332 19.357 -0.842 -0.658 12.736  C38  7MQ 41  
7MQ C39  C39  C 0 1 N N N 111.587 90.848 18.402 -1.949 0.180  12.151  C39  7MQ 42  
7MQ C40  C40  C 0 1 N N N 112.660 92.828 19.479 -0.643 -0.709 14.229  C40  7MQ 43  
7MQ C41  C41  C 0 1 N N N 111.848 93.254 20.707 0.321  0.399  14.653  C41  7MQ 44  
7MQ C42  C42  C 0 1 N N N 112.806 93.216 21.784 0.520  0.348  16.146  C42  7MQ 45  
7MQ C43  C43  C 0 1 N N N 113.101 92.402 22.875 1.729  0.264  16.643  C43  7MQ 46  
7MQ C44  C44  C 0 1 N N N 112.339 91.149 23.381 1.923  0.087  18.127  C44  7MQ 47  
7MQ C45  C45  C 0 1 N N N 114.309 92.720 23.764 2.926  0.344  15.731  C45  7MQ 48  
7MQ H3M1 1H3M H 0 0 N N N 123.689 80.175 8.049  0.655  -3.993 -10.530 H3M1 7MQ 49  
7MQ H3M2 2H3M H 0 0 N N N 123.990 80.124 9.824  -0.416 -3.313 -9.282  H3M2 7MQ 50  
7MQ H3M3 3H3M H 0 0 N N N 122.727 81.148 9.221  -1.004 -3.507 -10.951 H3M3 7MQ 51  
7MQ H6   H6   H 0 1 N N N 127.056 83.156 5.903  4.166  -0.983 -12.115 H6   7MQ 52  
7MQ H7   H7   H 0 1 N N N 128.609 85.093 5.950  4.935  1.295  -12.651 H7   7MQ 53  
7MQ H8   H8   H 0 1 N N N 128.736 86.538 7.989  3.436  3.214  -12.345 H8   7MQ 54  
7MQ H9   H9   H 0 1 N N N 127.336 86.030 9.944  1.145  2.884  -11.499 H9   7MQ 55  
7MQ H111 1H11 H 0 0 N N N 123.789 83.291 12.084 -2.212 -2.045 -10.295 H111 7MQ 56  
7MQ H112 2H11 H 0 0 N N N 122.978 82.065 11.234 -2.526 -0.295 -10.387 H112 7MQ 57  
7MQ H12  H12  H 0 1 N N N 124.887 80.412 11.776 -1.189 -1.604 -7.906  H12  7MQ 58  
7MQ H141 1H14 H 0 0 N N N 125.525 82.888 15.342 -4.321 1.193  -7.973  H141 7MQ 59  
7MQ H142 2H14 H 0 0 N N N 125.566 83.614 13.696 -3.162 1.329  -9.317  H142 7MQ 60  
7MQ H143 3H14 H 0 0 N N N 124.042 83.090 14.344 -4.290 -0.045 -9.250  H143 7MQ 61  
7MQ H151 1H15 H 0 0 N N N 125.969 79.473 13.441 -2.253 -0.928 -5.921  H151 7MQ 62  
7MQ H152 2H15 H 0 0 N N N 126.953 80.502 14.336 -3.578 0.258  -5.979  H152 7MQ 63  
7MQ H161 1H16 H 0 0 N N N 125.631 79.241 16.035 -1.945 2.057  -6.474  H161 7MQ 64  
7MQ H162 2H16 H 0 0 N N N 125.062 80.821 16.131 -0.620 0.870  -6.416  H162 7MQ 65  
7MQ H17  H17  H 0 1 N N N 123.128 80.214 14.427 -2.428 1.448  -3.957  H17  7MQ 66  
7MQ H191 1H19 H 0 0 N N N 123.207 76.207 16.332 0.943  1.939  -5.447  H191 7MQ 67  
7MQ H192 2H19 H 0 0 N N N 124.716 76.936 15.704 1.760  1.168  -4.066  H192 7MQ 68  
7MQ H193 3H19 H 0 0 N N N 123.965 77.625 17.118 0.910  0.168  -5.268  H193 7MQ 69  
7MQ H201 1H20 H 0 0 N N N 121.438 78.723 13.926 -1.138 1.837  -2.031  H201 7MQ 70  
7MQ H202 2H20 H 0 0 N N N 121.670 77.078 14.183 0.635  1.718  -2.107  H202 7MQ 71  
7MQ H211 1H21 H 0 0 N N N 119.804 77.583 15.648 0.462  -0.750 -2.260  H211 7MQ 72  
7MQ H212 2H21 H 0 0 N N N 121.117 77.397 16.737 -1.311 -0.631 -2.184  H212 7MQ 73  
7MQ H22  H22  H 0 1 N N N 120.539 80.329 15.907 0.518  0.355  0.125   H22  7MQ 74  
7MQ H241 1H24 H 0 0 N N N 119.630 78.666 19.812 -2.165 -2.115 -0.968  H241 7MQ 75  
7MQ H242 2H24 H 0 0 N N N 119.217 77.765 18.302 -3.175 -1.623 0.412   H242 7MQ 76  
7MQ H243 3H24 H 0 0 N N N 120.881 77.902 18.755 -2.934 -0.510 -0.955  H243 7MQ 77  
7MQ H251 1H25 H 0 0 N N N 120.234 81.036 19.493 -0.069 -0.827 2.115   H251 7MQ 78  
7MQ H252 2H25 H 0 0 N N N 120.383 81.791 18.021 -1.638 -1.664 2.207   H252 7MQ 79  
7MQ H261 1H26 H 0 0 N N N 117.948 80.871 17.361 -2.805 0.522  2.197   H261 7MQ 80  
7MQ H262 2H26 H 0 0 N N N 117.808 80.264 18.931 -1.237 1.359  2.105   H262 7MQ 81  
7MQ H27  H27  H 0 1 N N N 118.683 82.890 19.453 -2.007 -0.461 4.503   H27  7MQ 82  
7MQ H291 1H29 H 0 0 N N N 114.634 83.081 17.665 -1.489 3.127  3.497   H291 7MQ 83  
7MQ H292 2H29 H 0 0 N N N 115.982 82.264 16.814 -0.093 3.280  4.591   H292 7MQ 84  
7MQ H293 3H29 H 0 0 N N N 115.312 81.526 18.242 0.056  2.347  3.083   H293 7MQ 85  
7MQ H301 1H30 H 0 0 N N N 117.607 84.764 19.660 -1.596 0.622  6.548   H301 7MQ 86  
7MQ H302 2H30 H 0 0 N N N 116.463 85.184 18.456 -0.848 2.237  6.568   H302 7MQ 87  
7MQ H311 1H31 H 0 0 N N N 114.583 84.135 20.016 1.328  1.236  5.928   H311 7MQ 88  
7MQ H312 2H31 H 0 0 N N N 115.749 83.932 21.211 0.580  -0.378 5.908   H312 7MQ 89  
7MQ H32  H32  H 0 1 N N N 116.344 86.680 20.814 0.699  1.358  8.482   H32  7MQ 90  
7MQ H341 1H34 H 0 0 N N N 111.998 86.953 21.050 2.171  -1.692 6.847   H341 7MQ 91  
7MQ H342 2H34 H 0 0 N N N 112.761 85.838 19.859 1.466  -2.755 8.088   H342 7MQ 92  
7MQ H343 3H34 H 0 0 N N N 112.831 85.434 21.544 0.422  -2.020 6.848   H343 7MQ 93  
7MQ H351 1H35 H 0 0 N N N 113.755 88.603 22.214 1.529  0.117  10.299  H351 7MQ 94  
7MQ H352 2H35 H 0 0 N N N 115.285 88.770 21.577 1.914  -1.608 10.098  H352 7MQ 95  
7MQ H361 1H36 H 0 0 N N N 114.287 88.736 19.126 -0.506 -2.138 10.018  H361 7MQ 96  
7MQ H362 2H36 H 0 0 N N N 112.711 88.589 19.795 -0.891 -0.412 10.218  H362 7MQ 97  
7MQ H37  H37  H 0 1 N N N 114.256 91.105 20.686 0.681  -2.014 12.366  H37  7MQ 98  
7MQ H391 1H39 H 0 0 N N N 110.873 91.500 17.847 -2.578 -0.440 11.514  H391 7MQ 99  
7MQ H392 2H39 H 0 0 N N N 112.089 90.209 17.639 -2.550 0.601  12.957  H392 7MQ 100 
7MQ H393 3H39 H 0 0 N N N 110.969 90.117 18.974 -1.518 0.988  11.560  H393 7MQ 101 
7MQ H401 1H40 H 0 0 N N N 113.687 93.259 19.491 -0.227 -1.678 14.507  H401 7MQ 102 
7MQ H402 2H40 H 0 0 N N N 112.287 93.313 18.547 -1.601 -0.568 14.728  H402 7MQ 103 
7MQ H411 1H41 H 0 0 N N N 111.322 94.230 20.594 -0.094 1.368  14.375  H411 7MQ 104 
7MQ H412 2H41 H 0 0 N N N 110.931 92.645 20.885 1.279  0.258  14.153  H412 7MQ 105 
7MQ H42  H42  H 0 1 N N N 113.522 94.054 21.768 -0.333 0.381  16.806  H42  7MQ 106 
7MQ H441 1H44 H 0 0 N N N 112.575 90.497 24.254 2.989  0.038  18.351  H441 7MQ 107 
7MQ H442 2H44 H 0 0 N N N 111.285 91.481 23.532 1.480  0.931  18.654  H442 7MQ 108 
7MQ H443 3H44 H 0 0 N N N 112.277 90.462 22.504 1.441  -0.835 18.449  H443 7MQ 109 
7MQ H451 1H45 H 0 0 N N N 114.545 92.068 24.637 2.874  1.260  15.143  H451 7MQ 110 
7MQ H452 2H45 H 0 0 N N N 115.215 92.785 23.117 3.838  0.346  16.328  H452 7MQ 111 
7MQ H453 3H45 H 0 0 N N N 114.215 93.771 24.123 2.931  -0.516 15.062  H453 7MQ 112 
# 
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 
7MQ C1  O1   DOUB N N 1   
7MQ C1  C2   SING N N 2   
7MQ C1  C10  SING N N 3   
7MQ C2  C3   DOUB N N 4   
7MQ C2  C11  SING N N 5   
7MQ C3M C3   SING N N 6   
7MQ C3M H3M1 SING N N 7   
7MQ C3M H3M2 SING N N 8   
7MQ C3M H3M3 SING N N 9   
7MQ C3  C4   SING N N 10  
7MQ C4  O4   DOUB N N 11  
7MQ C4  C5   SING N N 12  
7MQ C5  C6   DOUB Y N 13  
7MQ C5  C10  SING Y N 14  
7MQ C6  C7   SING Y N 15  
7MQ C6  H6   SING N N 16  
7MQ C7  C8   DOUB Y N 17  
7MQ C7  H7   SING N N 18  
7MQ C8  C9   SING Y N 19  
7MQ C8  H8   SING N N 20  
7MQ C9  C10  DOUB Y N 21  
7MQ C9  H9   SING N N 22  
7MQ C11 C12  SING N N 23  
7MQ C11 H111 SING N N 24  
7MQ C11 H112 SING N N 25  
7MQ C12 C13  DOUB N E 26  
7MQ C12 H12  SING N N 27  
7MQ C13 C14  SING N N 28  
7MQ C13 C15  SING N N 29  
7MQ C14 H141 SING N N 30  
7MQ C14 H142 SING N N 31  
7MQ C14 H143 SING N N 32  
7MQ C15 C16  SING N N 33  
7MQ C15 H151 SING N N 34  
7MQ C15 H152 SING N N 35  
7MQ C16 C17  SING N N 36  
7MQ C16 H161 SING N N 37  
7MQ C16 H162 SING N N 38  
7MQ C17 C18  DOUB N E 39  
7MQ C17 H17  SING N N 40  
7MQ C18 C19  SING N N 41  
7MQ C18 C20  SING N N 42  
7MQ C19 H191 SING N N 43  
7MQ C19 H192 SING N N 44  
7MQ C19 H193 SING N N 45  
7MQ C20 C21  SING N N 46  
7MQ C20 H201 SING N N 47  
7MQ C20 H202 SING N N 48  
7MQ C21 C22  SING N N 49  
7MQ C21 H211 SING N N 50  
7MQ C21 H212 SING N N 51  
7MQ C22 C23  DOUB N E 52  
7MQ C22 H22  SING N N 53  
7MQ C23 C24  SING N N 54  
7MQ C23 C25  SING N N 55  
7MQ C24 H241 SING N N 56  
7MQ C24 H242 SING N N 57  
7MQ C24 H243 SING N N 58  
7MQ C25 C26  SING N N 59  
7MQ C25 H251 SING N N 60  
7MQ C25 H252 SING N N 61  
7MQ C26 C27  SING N N 62  
7MQ C26 H261 SING N N 63  
7MQ C26 H262 SING N N 64  
7MQ C27 C28  DOUB N E 65  
7MQ C27 H27  SING N N 66  
7MQ C28 C29  SING N N 67  
7MQ C28 C30  SING N N 68  
7MQ C29 H291 SING N N 69  
7MQ C29 H292 SING N N 70  
7MQ C29 H293 SING N N 71  
7MQ C30 C31  SING N N 72  
7MQ C30 H301 SING N N 73  
7MQ C30 H302 SING N N 74  
7MQ C31 C32  SING N N 75  
7MQ C31 H311 SING N N 76  
7MQ C31 H312 SING N N 77  
7MQ C32 C33  DOUB N E 78  
7MQ C32 H32  SING N N 79  
7MQ C33 C34  SING N N 80  
7MQ C33 C35  SING N N 81  
7MQ C34 H341 SING N N 82  
7MQ C34 H342 SING N N 83  
7MQ C34 H343 SING N N 84  
7MQ C35 C36  SING N N 85  
7MQ C35 H351 SING N N 86  
7MQ C35 H352 SING N N 87  
7MQ C36 C37  SING N N 88  
7MQ C36 H361 SING N N 89  
7MQ C36 H362 SING N N 90  
7MQ C37 C38  DOUB N E 91  
7MQ C37 H37  SING N N 92  
7MQ C38 C39  SING N N 93  
7MQ C38 C40  SING N N 94  
7MQ C39 H391 SING N N 95  
7MQ C39 H392 SING N N 96  
7MQ C39 H393 SING N N 97  
7MQ C40 C41  SING N N 98  
7MQ C40 H401 SING N N 99  
7MQ C40 H402 SING N N 100 
7MQ C41 C42  SING N N 101 
7MQ C41 H411 SING N N 102 
7MQ C41 H412 SING N N 103 
7MQ C42 C43  DOUB N N 104 
7MQ C42 H42  SING N N 105 
7MQ C43 C44  SING N N 106 
7MQ C43 C45  SING N N 107 
7MQ C44 H441 SING N N 108 
7MQ C44 H442 SING N N 109 
7MQ C44 H443 SING N N 110 
7MQ C45 H451 SING N N 111 
7MQ C45 H452 SING N N 112 
7MQ C45 H453 SING N N 113 
# 
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 
7MQ SMILES           ACDLabs              10.04 O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C 
7MQ InChI            InChI                1.02b 
;InChI=1/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
;
7MQ InChIKey         InChI                1.02b RAKQPZMEYJZGPI-LJWNYQGCBT 
7MQ SMILES_CANONICAL CACTVS               3.341 CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O 
7MQ SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O 
7MQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C 
7MQ SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 
# 
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 
7MQ "SYSTEMATIC NAME" ACDLabs              10.04 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methylnaphthalene-1,4-dione 
7MQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methyl-naphthalene-1,4-dione   
# 
