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 2021-03-13 _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 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" PC9 InChI InChI 1.03 "InChI=1S/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" PC9 InChIKey InChI 1.03 JYNIJUKRMQKJED-WKSNTLBMSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PC9 "Create component" 2006-06-27 RCSB PC9 "Modify descriptor" 2011-06-04 RCSB PC9 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PC9 _pdbx_chem_comp_synonyms.name "6,7-DIBROMO-PHOSPHATIDYLCHOLINE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##