data_PL9
# 
_chem_comp.id                                    PL9 
_chem_comp.name                                  2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C53 H80 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PLASTOQUINONE 9" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-06-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        749.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PL9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ILX 
_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 
PL9 C2   C2   C 0 1 N N N 14.227 11.195 -8.256 -0.113 1.372  4.547  C2   PL9 1   
PL9 C3   C3   C 0 1 N N N 13.284 11.302 -9.328 -0.412 2.667  4.674  C3   PL9 2   
PL9 C4   C4   C 0 1 N N N 11.986 10.706 -9.173 -1.284 3.122  5.785  C4   PL9 3   
PL9 C5   C5   C 0 1 N N N 11.650 10.036 -7.935 -1.814 2.100  6.742  C5   PL9 4   
PL9 C6   C6   C 0 1 N N N 12.614 9.939  -6.845 -1.491 0.800  6.608  C6   PL9 5   
PL9 C1   C1   C 0 1 N N N 13.916 10.534 -7.020 -0.619 0.354  5.483  C1   PL9 6   
PL9 C7   C7   C 0 1 N N N ?      ?      ?      0.097  3.704  3.732  C7   PL9 7   
PL9 C8   C8   C 0 1 N N N ?      ?      ?      -0.880 4.003  2.631  C8   PL9 8   
PL9 C9   C9   C 0 1 N N N ?      ?      ?      -0.667 3.927  1.302  C9   PL9 9   
PL9 C10  C10  C 0 1 N N N ?      ?      ?      -1.723 4.251  0.276  C10  PL9 10  
PL9 C11  C11  C 0 1 N N N ?      ?      ?      0.668  3.545  0.680  C11  PL9 11  
PL9 C12  C12  C 0 1 N N N ?      ?      ?      1.408  4.559  -0.204 C12  PL9 12  
PL9 C13  C13  C 0 1 N N N ?      ?      ?      1.709  5.853  0.501  C13  PL9 13  
PL9 C14  C14  C 0 1 N N N ?      ?      ?      2.773  6.135  1.278  C14  PL9 14  
PL9 C15  C15  C 0 1 N N N ?      ?      ?      2.909  7.497  1.905  C15  PL9 15  
PL9 C16  C16  C 0 1 N N N ?      ?      ?      3.857  5.143  1.648  C16  PL9 16  
PL9 C17  C17  C 0 1 N N N ?      ?      ?      5.265  5.542  1.179  C17  PL9 17  
PL9 C18  C18  C 0 1 N N N ?      ?      ?      6.305  4.526  1.559  C18  PL9 18  
PL9 C19  C19  C 0 1 N N N ?      ?      ?      7.133  3.836  0.752  C19  PL9 19  
PL9 C20  C20  C 0 1 N N N ?      ?      ?      8.104  2.845  1.345  C20  PL9 20  
PL9 C21  C21  C 0 1 N N N ?      ?      ?      7.216  3.999  -0.749 C21  PL9 21  
PL9 C22  C22  C 0 1 N N N ?      ?      ?      6.315  3.010  -1.493 C22  PL9 22  
PL9 C23  C23  C 0 1 N N N ?      ?      ?      6.491  3.123  -2.982 C23  PL9 23  
PL9 C24  C24  C 0 1 N N N ?      ?      ?      5.568  3.443  -3.910 C24  PL9 24  
PL9 C25  C25  C 0 1 N N N ?      ?      ?      5.946  3.469  -5.370 C25  PL9 25  
PL9 C26  C26  C 0 1 N N N ?      ?      ?      4.133  3.823  -3.614 C26  PL9 26  
PL9 C27  C27  C 0 1 N N N ?      ?      ?      3.090  2.885  -4.244 C27  PL9 27  
PL9 C28  C28  C 0 1 N N N ?      ?      ?      3.241  1.464  -3.771 C28  PL9 28  
PL9 C29  C29  C 0 1 N N N ?      ?      ?      2.704  0.878  -2.682 C29  PL9 29  
PL9 C30  C30  C 0 1 N N N ?      ?      ?      2.924  -0.564 -2.302 C30  PL9 30  
PL9 C31  C31  C 0 1 N N N ?      ?      ?      1.804  1.615  -1.698 C31  PL9 31  
PL9 C32  C32  C 0 1 N N N ?      ?      ?      0.409  1.022  -1.433 C32  PL9 32  
PL9 C33  C33  C 0 1 N N N ?      ?      ?      -0.426 1.033  -2.686 C33  PL9 33  
PL9 C34  C34  C 0 1 N N N ?      ?      ?      -0.980 -0.010 -3.337 C34  PL9 34  
PL9 C35  C35  C 0 1 N N N ?      ?      ?      -1.802 0.123  -4.593 C35  PL9 35  
PL9 C36  C36  C 0 1 N N N ?      ?      ?      -0.834 -1.457 -2.880 C36  PL9 36  
PL9 C37  C37  C 0 1 N N N ?      ?      ?      -1.858 -1.985 -1.864 C37  PL9 37  
PL9 C38  C38  C 0 1 N N N ?      ?      ?      -1.558 -3.406 -1.471 C38  PL9 38  
PL9 C39  C39  C 0 1 N N N ?      ?      ?      -1.326 -3.892 -0.236 C39  PL9 39  
PL9 C40  C40  C 0 1 N N N ?      ?      ?      -1.042 -5.360 -0.045 C40  PL9 40  
PL9 C41  C41  C 0 1 N N N ?      ?      ?      -1.355 -3.072 1.037  C41  PL9 41  
PL9 C42  C42  C 0 1 N N N ?      ?      ?      -2.464 -3.467 2.019  C42  PL9 42  
PL9 C43  C43  C 0 1 N N N ?      ?      ?      -2.567 -2.555 3.211  C43  PL9 43  
PL9 C44  C44  C 0 1 N N N ?      ?      ?      -3.356 -1.471 3.335  C44  PL9 44  
PL9 C45  C45  C 0 1 N N N ?      ?      ?      -3.362 -0.669 4.610  C45  PL9 45  
PL9 C46  C46  C 0 1 N N N ?      ?      ?      -4.241 -0.940 2.233  C46  PL9 46  
PL9 C47  C47  C 0 1 N N N ?      ?      ?      -5.662 -1.503 2.301  C47  PL9 47  
PL9 C48  C48  C 0 1 N N N ?      ?      ?      -6.533 -0.894 1.239  C48  PL9 48  
PL9 C49  C49  C 0 1 N N N ?      ?      ?      -6.784 -1.379 0.008  C49  PL9 49  
PL9 C50  C50  C 0 1 N N N ?      ?      ?      -7.669 -0.717 -1.009 C50  PL9 50  
PL9 C51  C51  C 0 1 N N N ?      ?      ?      -6.185 -2.686 -0.435 C51  PL9 51  
PL9 C52  C52  C 0 1 N N N ?      ?      ?      -2.719 2.660  7.807  C52  PL9 52  
PL9 C53  C53  C 0 1 N N N ?      ?      ?      -1.926 -0.305 7.532  C53  PL9 53  
PL9 O1   O1   O 0 1 N N N ?      ?      ?      -1.557 4.313  5.914  O1   PL9 54  
PL9 O2   O2   O 0 1 N N N ?      ?      ?      -0.321 -0.826 5.318  O2   PL9 55  
PL9 HC2  HC2  H 0 1 N N N 15.209 11.628 -8.382 0.522  1.019  3.740  HC2  PL9 56  
PL9 HC71 1HC7 H 0 0 N N N ?      ?      ?      1.070  3.396  3.337  HC71 PL9 57  
PL9 HC72 2HC7 H 0 0 N N N ?      ?      ?      0.281  4.629  4.292  HC72 PL9 58  
PL9 HC8  HC8  H 0 1 N N N ?      ?      ?      -1.853 4.325  2.990  HC8  PL9 59  
PL9 H101 1H10 H 0 0 N N N ?      ?      ?      -2.022 3.342  -0.256 H101 PL9 60  
PL9 H102 2H10 H 0 0 N N N ?      ?      ?      -2.621 4.706  0.700  H102 PL9 61  
PL9 H103 3H10 H 0 0 N N N ?      ?      ?      -1.327 4.965  -0.456 H103 PL9 62  
PL9 H111 1H11 H 0 0 N N N ?      ?      ?      0.495  2.641  0.081  H111 PL9 63  
PL9 H112 2H11 H 0 0 N N N ?      ?      ?      1.351  3.248  1.488  H112 PL9 64  
PL9 H121 1H12 H 0 0 N N N ?      ?      ?      0.841  4.772  -1.117 H121 PL9 65  
PL9 H122 2H12 H 0 0 N N N ?      ?      ?      2.336  4.095  -0.551 H122 PL9 66  
PL9 H13  H13  H 0 1 N N N ?      ?      ?      0.976  6.641  0.334  H13  PL9 67  
PL9 H151 1H15 H 0 0 N N N ?      ?      ?      3.849  7.967  1.605  H151 PL9 68  
PL9 H152 2H15 H 0 0 N N N ?      ?      ?      2.097  8.172  1.617  H152 PL9 69  
PL9 H153 3H15 H 0 0 N N N ?      ?      ?      2.897  7.415  2.997  H153 PL9 70  
PL9 H161 1H16 H 0 0 N N N ?      ?      ?      3.870  5.049  2.743  H161 PL9 71  
PL9 H162 2H16 H 0 0 N N N ?      ?      ?      3.617  4.137  1.286  H162 PL9 72  
PL9 H171 1H17 H 0 0 N N N ?      ?      ?      5.533  6.485  1.671  H171 PL9 73  
PL9 H172 2H17 H 0 0 N N N ?      ?      ?      5.256  5.745  0.105  H172 PL9 74  
PL9 H18  H18  H 0 1 N N N ?      ?      ?      6.380  4.348  2.630  H18  PL9 75  
PL9 H201 1H20 H 0 0 N N N ?      ?      ?      9.130  3.102  1.062  H201 PL9 76  
PL9 H202 2H20 H 0 0 N N N ?      ?      ?      7.887  1.833  0.988  H202 PL9 77  
PL9 H203 3H20 H 0 0 N N N ?      ?      ?      8.063  2.823  2.439  H203 PL9 78  
PL9 H211 1H21 H 0 0 N N N ?      ?      ?      6.966  5.022  -1.052 H211 PL9 79  
PL9 H212 2H21 H 0 0 N N N ?      ?      ?      8.262  3.863  -1.055 H212 PL9 80  
PL9 H221 1H22 H 0 0 N N N ?      ?      ?      6.570  1.981  -1.213 H221 PL9 81  
PL9 H222 2H22 H 0 0 N N N ?      ?      ?      5.277  3.162  -1.184 H222 PL9 82  
PL9 H23  H23  H 0 1 N N N ?      ?      ?      7.494  2.874  -3.328 H23  PL9 83  
PL9 H251 1H25 H 0 0 N N N ?      ?      ?      5.341  2.754  -5.936 H251 PL9 84  
PL9 H252 2H25 H 0 0 N N N ?      ?      ?      6.998  3.210  -5.533 H252 PL9 85  
PL9 H253 3H25 H 0 0 N N N ?      ?      ?      5.785  4.469  -5.785 H253 PL9 86  
PL9 H261 1H26 H 0 0 N N N ?      ?      ?      3.966  4.837  -4.000 H261 PL9 87  
PL9 H262 2H26 H 0 0 N N N ?      ?      ?      3.960  3.906  -2.536 H262 PL9 88  
PL9 H271 1H27 H 0 0 N N N ?      ?      ?      3.168  2.901  -5.338 H271 PL9 89  
PL9 H272 2H27 H 0 0 N N N ?      ?      ?      2.102  3.286  -4.002 H272 PL9 90  
PL9 H28  H28  H 0 1 N N N ?      ?      ?      3.873  0.861  -4.418 H28  PL9 91  
PL9 H301 1H30 H 0 0 N N N ?      ?      ?      3.676  -1.073 -2.908 H301 PL9 92  
PL9 H302 2H30 H 0 0 N N N ?      ?      ?      1.988  -1.124 -2.391 H302 PL9 93  
PL9 H303 3H30 H 0 0 N N N ?      ?      ?      3.264  -0.628 -1.263 H303 PL9 94  
PL9 H311 1H31 H 0 0 N N N ?      ?      ?      1.695  2.651  -2.045 H311 PL9 95  
PL9 H312 2H31 H 0 0 N N N ?      ?      ?      2.338  1.663  -0.739 H312 PL9 96  
PL9 H321 1H32 H 0 0 N N N ?      ?      ?      -0.111 1.626  -0.680 H321 PL9 97  
PL9 H322 2H32 H 0 0 N N N ?      ?      ?      0.519  0.012  -1.031 H322 PL9 98  
PL9 H33  H33  H 0 1 N N N ?      ?      ?      -0.577 2.032  -3.086 H33  PL9 99  
PL9 H351 1H35 H 0 0 N N N ?      ?      ?      -2.842 -0.156 -4.392 H351 PL9 100 
PL9 H352 2H35 H 0 0 N N N ?      ?      ?      -1.411 -0.544 -5.369 H352 PL9 101 
PL9 H353 3H35 H 0 0 N N N ?      ?      ?      -1.801 1.128  -5.018 H353 PL9 102 
PL9 H361 1H36 H 0 0 N N N ?      ?      ?      -0.874 -2.093 -3.775 H361 PL9 103 
PL9 H362 2H36 H 0 0 N N N ?      ?      ?      0.171  -1.577 -2.455 H362 PL9 104 
PL9 H371 1H37 H 0 0 N N N ?      ?      ?      -1.876 -1.322 -0.995 H371 PL9 105 
PL9 H372 2H37 H 0 0 N N N ?      ?      ?      -2.862 -1.966 -2.306 H372 PL9 106 
PL9 H38  H38  H 0 1 N N N ?      ?      ?      -1.534 -4.104 -2.307 H38  PL9 107 
PL9 H401 1H40 H 0 0 N N N ?      ?      ?      -1.085 -5.919 -0.986 H401 PL9 108 
PL9 H402 2H40 H 0 0 N N N ?      ?      ?      -1.777 -5.804 0.635  H402 PL9 109 
PL9 H403 3H40 H 0 0 N N N ?      ?      ?      -0.043 -5.506 0.378  H403 PL9 110 
PL9 H411 1H41 H 0 0 N N N ?      ?      ?      -0.390 -3.096 1.554  H411 PL9 111 
PL9 H412 2H41 H 0 0 N N N ?      ?      ?      -1.492 -2.017 0.763  H412 PL9 112 
PL9 H421 1H42 H 0 0 N N N ?      ?      ?      -3.417 -3.506 1.478  H421 PL9 113 
PL9 H422 2H42 H 0 0 N N N ?      ?      ?      -2.300 -4.489 2.383  H422 PL9 114 
PL9 H43  H43  H 0 1 N N N ?      ?      ?      -1.942 -2.838 4.056  H43  PL9 115 
PL9 H451 1H45 H 0 0 N N N ?      ?      ?      -2.695 -1.091 5.369  H451 PL9 116 
PL9 H452 2H45 H 0 0 N N N ?      ?      ?      -3.034 0.357  4.414  H452 PL9 117 
PL9 H453 3H45 H 0 0 N N N ?      ?      ?      -4.370 -0.637 5.037  H453 PL9 118 
PL9 H461 1H46 H 0 0 N N N ?      ?      ?      -3.803 -1.160 1.252  H461 PL9 119 
PL9 H462 2H46 H 0 0 N N N ?      ?      ?      -4.264 0.156  2.295  H462 PL9 120 
PL9 H471 1H47 H 0 0 N N N ?      ?      ?      -5.649 -2.596 2.225  H471 PL9 121 
PL9 H472 2H47 H 0 0 N N N ?      ?      ?      -6.114 -1.281 3.276  H472 PL9 122 
PL9 H48  H48  H 0 1 N N N ?      ?      ?      -7.002 0.044  1.529  H48  PL9 123 
PL9 H501 1H50 H 0 0 N N N ?      ?      ?      -8.174 0.174  -0.630 H501 PL9 124 
PL9 H502 2H50 H 0 0 N N N ?      ?      ?      -8.449 -1.412 -1.339 H502 PL9 125 
PL9 H503 3H50 H 0 0 N N N ?      ?      ?      -7.080 -0.422 -1.884 H503 PL9 126 
PL9 H511 1H51 H 0 0 N N N ?      ?      ?      -6.977 -3.403 -0.676 H511 PL9 127 
PL9 H512 2H51 H 0 0 N N N ?      ?      ?      -5.567 -2.536 -1.326 H512 PL9 128 
PL9 H513 3H51 H 0 0 N N N ?      ?      ?      -5.553 -3.138 0.337  H513 PL9 129 
PL9 H521 1H52 H 0 0 N N N ?      ?      ?      -2.599 3.738  7.846  H521 PL9 130 
PL9 H522 2H52 H 0 0 N N N ?      ?      ?      -2.456 2.224  8.766  H522 PL9 131 
PL9 H523 3H52 H 0 0 N N N ?      ?      ?      -3.749 2.412  7.568  H523 PL9 132 
PL9 H531 1H53 H 0 0 N N N ?      ?      ?      -1.141 -0.496 8.258  H531 PL9 133 
PL9 H532 2H53 H 0 0 N N N ?      ?      ?      -2.118 -1.203 6.952  H532 PL9 134 
PL9 H533 3H53 H 0 0 N N N ?      ?      ?      -2.836 -0.006 8.045  H533 PL9 135 
# 
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 
PL9 C2  C3   DOUB N N 1   
PL9 C2  C1   SING N N 2   
PL9 C2  HC2  SING N N 3   
PL9 C3  C4   SING N N 4   
PL9 C3  C7   SING N N 5   
PL9 C4  C5   SING N N 6   
PL9 C4  O1   DOUB N N 7   
PL9 C5  C6   DOUB N N 8   
PL9 C5  C52  SING N N 9   
PL9 C6  C1   SING N N 10  
PL9 C6  C53  SING N N 11  
PL9 C1  O2   DOUB N N 12  
PL9 C7  C8   SING N N 13  
PL9 C7  HC71 SING N N 14  
PL9 C7  HC72 SING N N 15  
PL9 C8  C9   DOUB N N 16  
PL9 C8  HC8  SING N N 17  
PL9 C9  C10  SING N N 18  
PL9 C9  C11  SING N N 19  
PL9 C10 H101 SING N N 20  
PL9 C10 H102 SING N N 21  
PL9 C10 H103 SING N N 22  
PL9 C11 C12  SING N N 23  
PL9 C11 H111 SING N N 24  
PL9 C11 H112 SING N N 25  
PL9 C12 C13  SING N N 26  
PL9 C12 H121 SING N N 27  
PL9 C12 H122 SING N N 28  
PL9 C13 C14  DOUB N N 29  
PL9 C13 H13  SING N N 30  
PL9 C14 C15  SING N N 31  
PL9 C14 C16  SING N N 32  
PL9 C15 H151 SING N N 33  
PL9 C15 H152 SING N N 34  
PL9 C15 H153 SING N N 35  
PL9 C16 C17  SING N N 36  
PL9 C16 H161 SING N N 37  
PL9 C16 H162 SING N N 38  
PL9 C17 C18  SING N N 39  
PL9 C17 H171 SING N N 40  
PL9 C17 H172 SING N N 41  
PL9 C18 C19  DOUB N N 42  
PL9 C18 H18  SING N N 43  
PL9 C19 C20  SING N N 44  
PL9 C19 C21  SING N N 45  
PL9 C20 H201 SING N N 46  
PL9 C20 H202 SING N N 47  
PL9 C20 H203 SING N N 48  
PL9 C21 C22  SING N N 49  
PL9 C21 H211 SING N N 50  
PL9 C21 H212 SING N N 51  
PL9 C22 C23  SING N N 52  
PL9 C22 H221 SING N N 53  
PL9 C22 H222 SING N N 54  
PL9 C23 C24  DOUB N N 55  
PL9 C23 H23  SING N N 56  
PL9 C24 C25  SING N N 57  
PL9 C24 C26  SING N N 58  
PL9 C25 H251 SING N N 59  
PL9 C25 H252 SING N N 60  
PL9 C25 H253 SING N N 61  
PL9 C26 C27  SING N N 62  
PL9 C26 H261 SING N N 63  
PL9 C26 H262 SING N N 64  
PL9 C27 C28  SING N N 65  
PL9 C27 H271 SING N N 66  
PL9 C27 H272 SING N N 67  
PL9 C28 C29  DOUB N N 68  
PL9 C28 H28  SING N N 69  
PL9 C29 C30  SING N N 70  
PL9 C29 C31  SING N N 71  
PL9 C30 H301 SING N N 72  
PL9 C30 H302 SING N N 73  
PL9 C30 H303 SING N N 74  
PL9 C31 C32  SING N N 75  
PL9 C31 H311 SING N N 76  
PL9 C31 H312 SING N N 77  
PL9 C32 C33  SING N N 78  
PL9 C32 H321 SING N N 79  
PL9 C32 H322 SING N N 80  
PL9 C33 C34  DOUB N N 81  
PL9 C33 H33  SING N N 82  
PL9 C34 C35  SING N N 83  
PL9 C34 C36  SING N N 84  
PL9 C35 H351 SING N N 85  
PL9 C35 H352 SING N N 86  
PL9 C35 H353 SING N N 87  
PL9 C36 C37  SING N N 88  
PL9 C36 H361 SING N N 89  
PL9 C36 H362 SING N N 90  
PL9 C37 C38  SING N N 91  
PL9 C37 H371 SING N N 92  
PL9 C37 H372 SING N N 93  
PL9 C38 C39  DOUB N N 94  
PL9 C38 H38  SING N N 95  
PL9 C39 C40  SING N N 96  
PL9 C39 C41  SING N N 97  
PL9 C40 H401 SING N N 98  
PL9 C40 H402 SING N N 99  
PL9 C40 H403 SING N N 100 
PL9 C41 C42  SING N N 101 
PL9 C41 H411 SING N N 102 
PL9 C41 H412 SING N N 103 
PL9 C42 C43  SING N N 104 
PL9 C42 H421 SING N N 105 
PL9 C42 H422 SING N N 106 
PL9 C43 C44  DOUB N N 107 
PL9 C43 H43  SING N N 108 
PL9 C44 C45  SING N N 109 
PL9 C44 C46  SING N N 110 
PL9 C45 H451 SING N N 111 
PL9 C45 H452 SING N N 112 
PL9 C45 H453 SING N N 113 
PL9 C46 C47  SING N N 114 
PL9 C46 H461 SING N N 115 
PL9 C46 H462 SING N N 116 
PL9 C47 C48  SING N N 117 
PL9 C47 H471 SING N N 118 
PL9 C47 H472 SING N N 119 
PL9 C48 C49  DOUB N N 120 
PL9 C48 H48  SING N N 121 
PL9 C49 C50  SING N N 122 
PL9 C49 C51  SING N N 123 
PL9 C50 H501 SING N N 124 
PL9 C50 H502 SING N N 125 
PL9 C50 H503 SING N N 126 
PL9 C51 H511 SING N N 127 
PL9 C51 H512 SING N N 128 
PL9 C51 H513 SING N N 129 
PL9 C52 H521 SING N N 130 
PL9 C52 H522 SING N N 131 
PL9 C52 H523 SING N N 132 
PL9 C53 H531 SING N N 133 
PL9 C53 H532 SING N N 134 
PL9 C53 H533 SING N N 135 
# 
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 
PL9 SMILES           ACDLabs              10.04 O=C1C(=CC(=O)C(=C1C)C)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)CC\C=C(/C)CC\C=C(/C)C 
PL9 InChI            InChI                1.02b 
InChI=1/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3 
PL9 InChIKey         InChI                1.02b FKUYMLZIRPABFK-UHFFFAOYAO 
PL9 SMILES_CANONICAL CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C 
PL9 SMILES           CACTVS               3.341 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C 
PL9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C 
PL9 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(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 
PL9 "SYSTEMATIC NAME" ACDLabs              10.04 2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione 
PL9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)cyclohexa-2,5-diene-1,4-dione    
# 
