data_PC9
# 
_chem_comp.id                                    PC9 
_chem_comp.name                                  "(7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H83 Br2 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         6,7-DIBROMO-PHOSPHATIDYLCHOLINE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-06-27 
_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                        920.892 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC9 
_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        ? 
_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 
PC9 C48  C48  C  0 1 N N N 63.454 66.305 73.510 -20.069 5.123  -3.245 C48  PC9 1   
PC9 C47  C47  C  0 1 N N N 64.910 66.168 73.896 -19.236 3.915  -2.812 C47  PC9 2   
PC9 C46  C46  C  0 1 N N N 65.431 64.830 73.383 -17.780 4.344  -2.614 C46  PC9 3   
PC9 C45  C45  C  0 1 N N N 66.953 64.684 73.545 -16.947 3.136  -2.182 C45  PC9 4   
PC9 C44  C44  C  0 1 N N N 67.400 63.232 73.259 -15.492 3.565  -1.984 C44  PC9 5   
PC9 C43  C43  C  0 1 N N N 66.751 62.277 74.303 -14.658 2.357  -1.552 C43  PC9 6   
PC9 C42  C42  C  0 1 N N N 67.680 61.287 75.070 -13.203 2.786  -1.354 C42  PC9 7   
PC9 C41  C41  C  0 1 N N N 66.771 60.241 75.740 -12.369 1.578  -0.922 C41  PC9 8   
PC9 C40  C40  C  0 1 N N N 67.400 59.551 76.937 -10.914 2.007  -0.724 C40  PC9 9   
PC9 C39  C39  C  0 1 N N N 66.583 59.792 78.197 -10.081 0.799  -0.291 C39  PC9 10  
PC9 C38  C38  C  0 1 N N N 66.973 58.842 79.331 -8.625  1.227  -0.094 C38  PC9 11  
PC9 C37  C37  C  0 1 N N S 65.960 58.963 80.488 -7.792  0.019  0.339  C37  PC9 12  
PC9 BR2  BR2  BR 0 0 N N N 66.268 60.747 81.198 -8.398  -0.596 2.105  BR2  PC9 13  
PC9 C36  C36  C  0 1 N N S 66.121 57.830 81.513 -6.317  0.419  0.416  C36  PC9 14  
PC9 BR1  BR1  BR 0 0 N N N 67.976 57.786 81.958 -6.098  1.868  1.726  BR1  PC9 15  
PC9 C35  C35  C  0 1 N N N 65.382 57.995 82.811 -5.484  -0.789 0.848  C35  PC9 16  
PC9 C34  C34  C  0 1 N N N 65.653 56.843 83.801 -3.998  -0.426 0.805  C34  PC9 17  
PC9 C33  C33  C  0 1 N N N 64.335 56.425 84.463 -3.165  -1.634 1.238  C33  PC9 18  
PC9 C32  C32  C  0 1 N N N 64.445 55.927 85.900 -1.679  -1.270 1.195  C32  PC9 19  
PC9 C31  C31  C  0 1 N N N 63.227 55.049 86.337 -0.858  -2.460 1.620  C31  PC9 20  
PC9 O31  O31  O  0 1 N N N 62.484 55.449 87.218 -1.405  -3.493 1.927  O31  PC9 21  
PC9 O2   O2   O  0 1 N N N 62.965 53.798 85.800 0.481   -2.373 1.659  O2   PC9 22  
PC9 C2   C2   C  0 1 N N R 64.064 52.840 86.217 1.272   -3.519 2.070  C2   PC9 23  
PC9 C1   C1   C  0 1 N N N 63.815 51.617 87.202 1.618   -4.365 0.843  C1   PC9 24  
PC9 O3P  O3P  O  0 1 N N N 64.967 51.449 88.117 2.465   -3.614 -0.030 O3P  PC9 25  
PC9 P    P    P  0 1 N N S 65.241 52.481 89.370 2.788   -4.560 -1.292 P    PC9 26  
PC9 O1P  O1P  O  0 1 N N N 64.938 53.992 88.863 3.360   -5.839 -0.816 O1P  PC9 27  
PC9 O2P  O2P  O  0 1 N N N 64.523 51.933 90.551 1.430   -4.849 -2.107 O2P  PC9 28  
PC9 O4P  O4P  O  0 1 N N N 66.881 52.421 89.571 3.847   -3.824 -2.257 O4P  PC9 29  
PC9 C4   C4   C  0 1 N N N 67.687 53.645 89.768 4.181   -4.755 -3.288 C4   PC9 30  
PC9 C5   C5   C  0 1 N N N 69.207 53.483 89.418 5.190   -4.115 -4.245 C5   PC9 31  
PC9 N    N    N  1 1 N N N 70.181 54.089 90.396 6.459   -3.891 -3.540 N    PC9 32  
PC9 C7   C7   C  0 1 N N N 69.693 55.264 91.148 6.919   -5.154 -2.947 C7   PC9 33  
PC9 C8   C8   C  0 1 N N N 71.361 54.562 89.638 7.467   -3.402 -4.490 C8   PC9 34  
PC9 C6   C6   C  0 1 N N N 70.626 53.082 91.386 6.262   -2.895 -2.479 C6   PC9 35  
PC9 C3   C3   C  0 1 N N N 64.887 52.358 84.990 2.561   -3.036 2.737  C3   PC9 36  
PC9 O3   O3   O  0 1 N N N 65.931 51.303 85.223 3.378   -2.335 1.762  O3   PC9 37  
PC9 C11  C11  C  0 1 N N N 67.041 51.815 85.769 4.563   -1.821 2.126  C11  PC9 38  
PC9 O11  O11  O  0 1 N N N 67.246 51.749 86.981 4.950   -1.941 3.264  O11  PC9 39  
PC9 C12  C12  C  0 1 N N N 67.952 52.472 84.777 5.410   -1.093 1.114  C12  PC9 40  
PC9 C13  C13  C  0 1 N N N 67.642 51.810 83.460 6.700   -0.611 1.782  C13  PC9 41  
PC9 C14  C14  C  0 1 N N N 66.854 52.733 82.581 7.560   0.128  0.755  C14  PC9 42  
PC9 C15  C15  C  0 1 N N N 67.754 53.774 81.928 8.850   0.610  1.422  C15  PC9 43  
PC9 C16  C16  C  0 1 N N N 68.002 53.409 80.491 9.710   1.349  0.395  C16  PC9 44  
PC9 C17  C17  C  0 1 N N N 69.187 54.184 80.003 11.000  1.832  1.062  C17  PC9 45  
PC9 C18  C18  C  0 1 N N N 68.803 55.022 78.826 11.860  2.570  0.035  C18  PC9 46  
PC9 C19  C19  C  0 1 N N N 69.548 54.482 77.638 13.149  3.053  0.703  C19  PC9 47  
PC9 C20  C20  C  0 1 N N N 70.792 55.324 77.382 14.010  3.791  -0.324 C20  PC9 48  
PC9 C21  C21  C  0 1 N N N 70.410 56.802 77.311 15.299  4.274  0.343  C21  PC9 49  
PC9 C22  C22  C  0 1 N N N 71.439 57.560 76.485 16.160  5.013  -0.684 C22  PC9 50  
PC9 C23  C23  C  0 1 N N N 71.530 56.971 75.100 17.449  5.495  -0.016 C23  PC9 51  
PC9 C24  C24  C  0 1 N N N 72.138 58.008 74.155 18.309  6.234  -1.043 C24  PC9 52  
PC9 C25  C25  C  0 1 N N N 71.926 59.447 74.692 19.599  6.716  -0.376 C25  PC9 53  
PC9 C26  C26  C  0 1 N N N 70.815 60.208 73.938 20.459  7.455  -1.403 C26  PC9 54  
PC9 H481 1H48 H  0 0 N N N 63.156 65.444 72.895 -20.019 5.894  -2.475 H481 PC9 55  
PC9 H482 2H48 H  0 0 N N N 63.313 67.233 72.936 -19.676 5.519  -4.181 H482 PC9 56  
PC9 H483 3H48 H  0 0 N N N 62.835 66.338 74.419 -21.106 4.818  -3.386 H483 PC9 57  
PC9 H471 1H47 H  0 0 N N N 65.012 66.213 74.990 -19.286 3.145  -3.582 H471 PC9 58  
PC9 H472 2H47 H  0 0 N N N 65.491 66.988 73.449 -19.628 3.519  -1.876 H472 PC9 59  
PC9 H461 1H46 H  0 0 N N N 65.203 64.773 72.309 -17.730 5.114  -1.845 H461 PC9 60  
PC9 H462 2H46 H  0 0 N N N 64.942 64.026 73.952 -17.388 4.740  -3.551 H462 PC9 61  
PC9 H451 1H45 H  0 0 N N N 67.224 64.939 74.580 -16.997 2.366  -2.952 H451 PC9 62  
PC9 H452 2H45 H  0 0 N N N 67.455 65.360 72.837 -17.339 2.740  -1.246 H452 PC9 63  
PC9 H441 1H44 H  0 0 N N N 68.496 63.164 73.329 -15.441 4.335  -1.215 H441 PC9 64  
PC9 H442 2H44 H  0 0 N N N 67.080 62.942 72.247 -15.099 3.961  -2.921 H442 PC9 65  
PC9 H431 1H43 H  0 0 N N N 66.082 61.632 73.714 -14.708 1.587  -2.321 H431 PC9 66  
PC9 H432 2H43 H  0 0 N N N 66.274 62.915 75.062 -15.051 1.961  -0.615 H432 PC9 67  
PC9 H421 1H42 H  0 0 N N N 68.283 61.819 75.821 -13.153 3.556  -0.585 H421 PC9 68  
PC9 H422 2H42 H  0 0 N N N 68.374 60.797 74.372 -12.810 3.182  -2.291 H422 PC9 69  
PC9 H411 1H41 H  0 0 N N N 66.572 59.462 74.989 -12.420 0.807  -1.691 H411 PC9 70  
PC9 H412 2H41 H  0 0 N N N 65.860 60.753 76.083 -12.762 1.182  0.015  H412 PC9 71  
PC9 H401 1H40 H  0 0 N N N 68.409 59.962 77.089 -10.864 2.777  0.046  H401 PC9 72  
PC9 H402 2H40 H  0 0 N N N 67.446 58.469 76.742 -10.521 2.402  -1.660 H402 PC9 73  
PC9 H391 1H39 H  0 0 N N N 65.525 59.613 77.954 -10.131 0.028  -1.061 H391 PC9 74  
PC9 H392 2H39 H  0 0 N N N 66.753 60.826 78.532 -10.473 0.403  0.645  H392 PC9 75  
PC9 H381 1H38 H  0 0 N N N 67.976 59.107 79.698 -8.575  1.998  0.676  H381 PC9 76  
PC9 H382 2H38 H  0 0 N N N 66.975 57.808 78.955 -8.233  1.623  -1.030 H382 PC9 77  
PC9 H37  H37  H  0 1 N N N 64.914 58.848 80.167 -7.913  -0.784 -0.387 H37  PC9 78  
PC9 H36  H36  H  0 1 N N N 65.709 56.926 81.041 -5.981  0.760  -0.563 H36  PC9 79  
PC9 H351 1H35 H  0 0 N N N 64.306 57.995 82.585 -5.674  -1.623 0.172  H351 PC9 80  
PC9 H352 2H35 H  0 0 N N N 65.705 58.937 83.277 -5.758  -1.076 1.864  H352 PC9 81  
PC9 H341 1H34 H  0 0 N N N 66.363 57.178 84.572 -3.808  0.408  1.482  H341 PC9 82  
PC9 H342 2H34 H  0 0 N N N 66.081 55.986 83.260 -3.723  -0.139 -0.210 H342 PC9 83  
PC9 H331 1H33 H  0 0 N N N 63.957 55.575 83.876 -3.355  -2.467 0.561  H331 PC9 84  
PC9 H332 2H33 H  0 0 N N N 63.675 57.305 84.469 -3.439  -1.920 2.253  H332 PC9 85  
PC9 H321 1H32 H  0 0 N N N 64.469 56.810 86.556 -1.489  -0.437 1.871  H321 PC9 86  
PC9 H322 2H32 H  0 0 N N N 65.358 55.319 85.986 -1.404  -0.984 0.179  H322 PC9 87  
PC9 H2   H2   H  0 1 N N N 64.600 53.521 86.894 0.700   -4.121 2.776  H2   PC9 88  
PC9 H11  1H1  H  0 1 N N N 63.693 50.699 86.608 2.135   -5.271 1.160  H11  PC9 89  
PC9 H12  2H1  H  0 1 N N N 62.908 51.809 87.794 0.702   -4.635 0.317  H12  PC9 90  
PC9 HO2P HO2P H  0 0 N N N 65.135 51.816 91.268 1.091   -3.992 -2.399 HO2P PC9 91  
PC9 H41  1H4  H  0 1 N N N 67.633 53.891 90.839 4.619   -5.648 -2.843 H41  PC9 92  
PC9 H42  2H4  H  0 1 N N N 67.273 54.430 89.118 3.281   -5.027 -3.838 H42  PC9 93  
PC9 H51  1H5  H  0 1 N N N 69.356 54.025 88.472 5.357   -4.778 -5.093 H51  PC9 94  
PC9 H52  2H5  H  0 1 N N N 69.419 52.405 89.370 4.799   -3.161 -4.600 H52  PC9 95  
PC9 H71  1H7  H  0 1 N N N 68.724 55.585 90.738 7.065   -5.894 -3.734 H71  PC9 96  
PC9 H72  2H7  H  0 1 N N N 70.420 56.085 91.058 7.861   -4.988 -2.424 H72  PC9 97  
PC9 H73  3H7  H  0 1 N N N 69.572 54.997 92.208 6.171   -5.518 -2.242 H73  PC9 98  
PC9 H81  1H8  H  0 1 N N N 72.175 53.828 89.731 7.126   -2.465 -4.931 H81  PC9 99  
PC9 H82  2H8  H  0 1 N N N 71.692 55.530 90.042 8.409   -3.236 -3.968 H82  PC9 100 
PC9 H83  3H8  H  0 1 N N N 71.093 54.679 88.578 7.613   -4.141 -5.278 H83  PC9 101 
PC9 H61  1H6  H  0 1 N N N 69.879 53.004 92.190 5.668   -3.332 -1.676 H61  PC9 102 
PC9 H62  2H6  H  0 1 N N N 71.593 53.389 91.812 7.230   -2.585 -2.087 H62  PC9 103 
PC9 H63  3H6  H  0 1 N N N 70.736 52.105 90.892 5.740   -2.029 -2.887 H63  PC9 104 
PC9 H31  1H3  H  0 1 N N N 65.448 53.244 84.658 3.112   -3.893 3.124  H31  PC9 105 
PC9 H32  2H3  H  0 1 N N N 64.169 51.942 84.268 2.315   -2.362 3.557  H32  PC9 106 
PC9 H121 1H12 H  0 0 N N N 69.010 52.358 85.054 4.859   -0.237 0.727  H121 PC9 107 
PC9 H122 2H12 H  0 0 N N N 67.764 53.555 84.727 5.656   -1.768 0.294  H122 PC9 108 
PC9 H131 1H13 H  0 0 N N N 67.048 50.904 83.648 7.251   -1.468 2.169  H131 PC9 109 
PC9 H132 2H13 H  0 0 N N N 68.585 51.550 82.956 6.454   0.064  2.602  H132 PC9 110 
PC9 H141 1H14 H  0 0 N N N 66.110 53.254 83.201 7.009   0.985  0.368  H141 PC9 111 
PC9 H142 2H14 H  0 0 N N N 66.363 52.142 81.794 7.806   -0.547 -0.066 H142 PC9 112 
PC9 H151 1H15 H  0 0 N N N 68.714 53.809 82.463 9.401   -0.247 1.809  H151 PC9 113 
PC9 H152 2H15 H  0 0 N N N 67.265 54.758 81.974 8.604   1.285  2.242  H152 PC9 114 
PC9 H161 1H16 H  0 0 N N N 67.118 53.650 79.883 9.159   2.206  0.008  H161 PC9 115 
PC9 H162 2H16 H  0 0 N N N 68.202 52.331 80.409 9.956   0.675  -0.425 H162 PC9 116 
PC9 H171 1H17 H  0 0 N N N 69.978 53.482 79.703 11.551  0.975  1.449  H171 PC9 117 
PC9 H172 2H17 H  0 0 N N N 69.551 54.837 80.810 10.754  2.506  1.883  H172 PC9 118 
PC9 H181 1H18 H  0 0 N N N 69.057 56.078 78.999 11.308  3.427  -0.352 H181 PC9 119 
PC9 H182 2H18 H  0 0 N N N 67.718 54.964 78.654 12.106  1.896  -0.785 H182 PC9 120 
PC9 H191 1H19 H  0 0 N N N 68.896 54.519 76.753 13.701  2.196  1.090  H191 PC9 121 
PC9 H192 2H19 H  0 0 N N N 69.846 53.442 77.837 12.903  3.727  1.523  H192 PC9 122 
PC9 H201 1H20 H  0 0 N N N 71.247 55.020 76.428 13.458  4.648  -0.711 H201 PC9 123 
PC9 H202 2H20 H  0 0 N N N 71.511 55.172 78.201 14.256  3.117  -1.144 H202 PC9 124 
PC9 H211 1H21 H  0 0 N N N 70.381 57.220 78.328 15.851  3.417  0.730  H211 PC9 125 
PC9 H212 2H21 H  0 0 N N N 69.420 56.901 76.841 15.053  4.948  1.164  H212 PC9 126 
PC9 H221 1H22 H  0 0 N N N 72.421 57.482 76.974 15.608  5.870  -1.071 H221 PC9 127 
PC9 H222 2H22 H  0 0 N N N 71.138 58.615 76.411 16.406  4.338  -1.504 H222 PC9 128 
PC9 H231 1H23 H  0 0 N N N 70.525 56.693 74.749 18.000  4.638  0.371  H231 PC9 129 
PC9 H232 2H23 H  0 0 N N N 72.166 56.074 75.122 17.203  6.170  0.804  H232 PC9 130 
PC9 H241 1H24 H  0 0 N N N 71.642 57.923 73.177 17.758  7.091  -1.430 H241 PC9 131 
PC9 H242 2H24 H  0 0 N N N 73.217 57.817 74.063 18.555  5.559  -1.863 H242 PC9 132 
PC9 H251 1H25 H  0 0 N N N 72.866 59.999 74.546 20.150  5.860  0.011  H251 PC9 133 
PC9 H252 2H25 H  0 0 N N N 71.644 59.383 75.753 19.353  7.391  0.445  H252 PC9 134 
PC9 H261 1H26 H  0 0 N N N 70.476 59.607 73.081 21.378  7.799  -0.927 H261 PC9 135 
PC9 H262 2H26 H  0 0 N N N 71.209 61.170 73.579 20.705  6.781  -2.223 H262 PC9 136 
PC9 H263 3H26 H  0 0 N N N 69.968 60.389 74.617 19.908  8.312  -1.790 H263 PC9 137 
# 
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 
PC9 C48 C47  SING N N 1   
PC9 C48 H481 SING N N 2   
PC9 C48 H482 SING N N 3   
PC9 C48 H483 SING N N 4   
PC9 C47 C46  SING N N 5   
PC9 C47 H471 SING N N 6   
PC9 C47 H472 SING N N 7   
PC9 C46 C45  SING N N 8   
PC9 C46 H461 SING N N 9   
PC9 C46 H462 SING N N 10  
PC9 C45 C44  SING N N 11  
PC9 C45 H451 SING N N 12  
PC9 C45 H452 SING N N 13  
PC9 C44 C43  SING N N 14  
PC9 C44 H441 SING N N 15  
PC9 C44 H442 SING N N 16  
PC9 C43 C42  SING N N 17  
PC9 C43 H431 SING N N 18  
PC9 C43 H432 SING N N 19  
PC9 C42 C41  SING N N 20  
PC9 C42 H421 SING N N 21  
PC9 C42 H422 SING N N 22  
PC9 C41 C40  SING N N 23  
PC9 C41 H411 SING N N 24  
PC9 C41 H412 SING N N 25  
PC9 C40 C39  SING N N 26  
PC9 C40 H401 SING N N 27  
PC9 C40 H402 SING N N 28  
PC9 C39 C38  SING N N 29  
PC9 C39 H391 SING N N 30  
PC9 C39 H392 SING N N 31  
PC9 C38 C37  SING N N 32  
PC9 C38 H381 SING N N 33  
PC9 C38 H382 SING N N 34  
PC9 C37 BR2  SING N N 35  
PC9 C37 C36  SING N N 36  
PC9 C37 H37  SING N N 37  
PC9 C36 BR1  SING N N 38  
PC9 C36 C35  SING N N 39  
PC9 C36 H36  SING N N 40  
PC9 C35 C34  SING N N 41  
PC9 C35 H351 SING N N 42  
PC9 C35 H352 SING N N 43  
PC9 C34 C33  SING N N 44  
PC9 C34 H341 SING N N 45  
PC9 C34 H342 SING N N 46  
PC9 C33 C32  SING N N 47  
PC9 C33 H331 SING N N 48  
PC9 C33 H332 SING N N 49  
PC9 C32 C31  SING N N 50  
PC9 C32 H321 SING N N 51  
PC9 C32 H322 SING N N 52  
PC9 C31 O31  DOUB N N 53  
PC9 C31 O2   SING N N 54  
PC9 O2  C2   SING N N 55  
PC9 C2  C1   SING N N 56  
PC9 C2  C3   SING N N 57  
PC9 C2  H2   SING N N 58  
PC9 C1  O3P  SING N N 59  
PC9 C1  H11  SING N N 60  
PC9 C1  H12  SING N N 61  
PC9 O3P P    SING N N 62  
PC9 P   O1P  DOUB N N 63  
PC9 P   O2P  SING N N 64  
PC9 P   O4P  SING N N 65  
PC9 O2P HO2P SING N N 66  
PC9 O4P C4   SING N N 67  
PC9 C4  C5   SING N N 68  
PC9 C4  H41  SING N N 69  
PC9 C4  H42  SING N N 70  
PC9 C5  N    SING N N 71  
PC9 C5  H51  SING N N 72  
PC9 C5  H52  SING N N 73  
PC9 N   C7   SING N N 74  
PC9 N   C8   SING N N 75  
PC9 N   C6   SING N N 76  
PC9 C7  H71  SING N N 77  
PC9 C7  H72  SING N N 78  
PC9 C7  H73  SING N N 79  
PC9 C8  H81  SING N N 80  
PC9 C8  H82  SING N N 81  
PC9 C8  H83  SING N N 82  
PC9 C6  H61  SING N N 83  
PC9 C6  H62  SING N N 84  
PC9 C6  H63  SING N N 85  
PC9 C3  O3   SING N N 86  
PC9 C3  H31  SING N N 87  
PC9 C3  H32  SING N N 88  
PC9 O3  C11  SING N N 89  
PC9 C11 O11  DOUB N N 90  
PC9 C11 C12  SING N N 91  
PC9 C12 C13  SING N N 92  
PC9 C12 H121 SING N N 93  
PC9 C12 H122 SING N N 94  
PC9 C13 C14  SING N N 95  
PC9 C13 H131 SING N N 96  
PC9 C13 H132 SING N N 97  
PC9 C14 C15  SING N N 98  
PC9 C14 H141 SING N N 99  
PC9 C14 H142 SING N N 100 
PC9 C15 C16  SING N N 101 
PC9 C15 H151 SING N N 102 
PC9 C15 H152 SING N N 103 
PC9 C16 C17  SING N N 104 
PC9 C16 H161 SING N N 105 
PC9 C16 H162 SING N N 106 
PC9 C17 C18  SING N N 107 
PC9 C17 H171 SING N N 108 
PC9 C17 H172 SING N N 109 
PC9 C18 C19  SING N N 110 
PC9 C18 H181 SING N N 111 
PC9 C18 H182 SING N N 112 
PC9 C19 C20  SING N N 113 
PC9 C19 H191 SING N N 114 
PC9 C19 H192 SING N N 115 
PC9 C20 C21  SING N N 116 
PC9 C20 H201 SING N N 117 
PC9 C20 H202 SING N N 118 
PC9 C21 C22  SING N N 119 
PC9 C21 H211 SING N N 120 
PC9 C21 H212 SING N N 121 
PC9 C22 C23  SING N N 122 
PC9 C22 H221 SING N N 123 
PC9 C22 H222 SING N N 124 
PC9 C23 C24  SING N N 125 
PC9 C23 H231 SING N N 126 
PC9 C23 H232 SING N N 127 
PC9 C24 C25  SING N N 128 
PC9 C24 H241 SING N N 129 
PC9 C24 H242 SING N N 130 
PC9 C25 C26  SING N N 131 
PC9 C25 H251 SING N N 132 
PC9 C25 H252 SING N N 133 
PC9 C26 H261 SING N N 134 
PC9 C26 H262 SING N N 135 
PC9 C26 H263 SING N N 136 
# 
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 
PC9 SMILES           ACDLabs              10.04 BrC(CCCCCCCCCCC)C(Br)CCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCCC 
PC9 InChI            InChI                1.02b 
InChI=1/C42H82Br2NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-32-41(46)50-36-38(37-52-54(48,49)51-35-34-45(3,4)5)53-42(47)33-29-28-31-40(44)39(43)30-26-24-22-20-15-13-11-9-7-2/h38-40H,6-37H2,1-5H3/p+1/t38-,39+,40+/m1/s1/fC42H83Br2NO8P/h48H/q+1 
PC9 InChIKey         InChI                1.02b JYNIJUKRMQKJED-ZLEGZYIFDU 
PC9 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCC 
PC9 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[CH](Br)[CH](Br)CCCCCCCCCCC 
PC9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC[C@@H]([C@H](CCCCCCCCCCC)Br)Br 
PC9 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC(C(CCCCCCCCCCC)Br)Br 
# 
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 
PC9 "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,7R,14S,15S)-14,15-dibromo-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide" 
PC9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2R)-2-[(6S,7S)-6,7-dibromooctadecanoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium                      
# 
