data_PC6
# 
_chem_comp.id                                    PC6 
_chem_comp.name                                  "7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H90 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-12 
_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                        804.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PC6 
_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        1ZHN 
_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 
PC6 OP2  OP2  O 0  1 N N N -13.531 55.763 44.537 -7.729  -4.651 0.444  OP2  PC6 1   
PC6 P    P    P 0  1 N N N -14.220 54.866 43.533 -6.654  -3.644 0.909  P    PC6 2   
PC6 OP3  OP3  O -1 1 N N N -15.121 55.527 42.513 -5.425  -4.413 1.443  OP3  PC6 3   
PC6 OP4  OP4  O 0  1 N N N -15.139 53.873 44.416 -7.257  -2.717 2.079  OP4  PC6 4   
PC6 CE1  CE1  C 0  1 N N N -16.223 54.369 45.208 -7.520  -3.575 3.192  CE1  PC6 5   
PC6 CE2  CE2  C 0  1 N N N -17.510 54.349 44.381 -8.098  -2.753 4.345  CE2  PC6 6   
PC6 NM3  NM3  N 1  1 N N N -18.345 55.564 44.444 -9.423  -2.243 3.966  NM3  PC6 7   
PC6 CM3  CM3  C 0  1 N N N -19.577 55.299 43.680 -10.277 -3.362 3.545  CM3  PC6 8   
PC6 CM2  CM2  C 0  1 N N N -17.672 56.719 43.822 -10.035 -1.567 5.118  CM2  PC6 9   
PC6 CM1  CM1  C 0  1 N N N -18.695 55.872 45.844 -9.282  -1.290 2.857  CM1  PC6 10  
PC6 OP1  OP1  O 0  1 N N N -13.110 53.939 42.795 -6.211  -2.720 -0.333 OP1  PC6 11  
PC6 C39  C39  C 0  1 N N N -12.859 53.994 41.384 -5.579  -3.580 -1.283 C39  PC6 12  
PC6 C38  C38  C 0  1 N N R -11.601 53.258 40.909 -5.132  -2.760 -2.495 C38  PC6 13  
PC6 C40  C40  C 0  1 N N N -11.736 51.750 41.099 -6.329  -1.997 -3.064 C40  PC6 14  
PC6 O40  O40  O 0  1 N N N -12.700 51.168 40.217 -6.936  -1.196 -2.016 O40  PC6 15  
PC6 C26  C26  C 0  1 N N N -12.446 49.907 39.531 -8.010  -0.438 -2.287 C26  PC6 16  
PC6 O26  O26  O 0  1 N N N -12.245 48.896 40.185 -8.472  -0.421 -3.403 O26  PC6 17  
PC6 C27  C27  C 0  1 N N N -12.431 49.848 38.022 -8.640  0.393  -1.198 C27  PC6 18  
PC6 C28  C28  C 0  1 N N N -12.771 48.432 37.567 -9.837  1.156  -1.768 C28  PC6 19  
PC6 C29  C29  C 0  1 N N N -12.818 48.304 36.046 -10.477 1.999  -0.663 C29  PC6 20  
PC6 C30  C30  C 0  1 N N N -13.127 46.873 35.617 -11.675 2.763  -1.232 C30  PC6 21  
PC6 C31  C31  C 0  1 N N N -14.636 46.662 35.513 -12.314 3.606  -0.127 C31  PC6 22  
PC6 C32  C32  C 0  1 N N N -15.083 45.211 35.684 -13.512 4.369  -0.697 C32  PC6 23  
PC6 C33  C33  C 0  1 N N N -15.336 44.504 34.355 -14.151 5.212  0.408  C33  PC6 24  
PC6 C34  C34  C 0  1 N N N -16.430 43.443 34.426 -15.349 5.976  -0.161 C34  PC6 25  
PC6 C35  C35  C 0  1 N N N -16.242 42.475 35.586 -15.988 6.819  0.943  C35  PC6 26  
PC6 C36  C36  C 0  1 N N N -16.579 41.043 35.189 -17.186 7.582  0.374  C36  PC6 27  
PC6 C37  C37  C 0  1 N N N -16.381 40.108 36.364 -17.825 8.426  1.479  C37  PC6 28  
PC6 O38  O38  O 0  1 N N N -11.386 53.505 39.514 -4.105  -1.817 -2.088 O38  PC6 29  
PC6 C1   C1   C 0  1 N N N -10.025 53.509 38.984 -2.812  -2.172 -2.134 C1   PC6 30  
PC6 O1   O1   O 0  1 N N N -9.088  53.110 39.656 -2.501  -3.276 -2.512 O1   PC6 31  
PC6 C2   C2   C 0  1 N N N -9.797  54.018 37.579 -1.746  -1.193 -1.712 C2   PC6 32  
PC6 C3   C3   C 0  1 N N N -8.775  53.142 36.864 -0.369  -1.843 -1.859 C3   PC6 33  
PC6 C4   C4   C 0  1 N N N -8.951  53.057 35.350 0.712   -0.849 -1.431 C4   PC6 34  
PC6 C5   C5   C 0  1 N N N -9.040  51.609 34.867 2.089   -1.500 -1.577 C5   PC6 35  
PC6 C6   C6   C 0  1 N N N -8.469  51.415 33.464 3.171   -0.506 -1.149 C6   PC6 36  
PC6 C7   C7   C 0  1 N N N -8.108  49.954 33.204 4.548   -1.156 -1.295 C7   PC6 37  
PC6 C8   C8   C 0  1 N N N -7.077  49.790 32.087 5.630   -0.163 -0.867 C8   PC6 38  
PC6 C9   C9   C 0  1 N N N -6.520  48.365 32.050 7.007   -0.813 -1.014 C9   PC6 39  
PC6 C10  C10  C 0  1 N N N -5.006  48.278 31.845 8.088   0.181  -0.586 C10  PC6 40  
PC6 C11  C11  C 0  1 N N N -4.351  47.082 32.545 9.465   -0.470 -0.732 C11  PC6 41  
PC6 C12  C12  C 0  1 N N N -3.529  47.464 33.779 10.547  0.524  -0.304 C12  PC6 42  
PC6 C13  C13  C 0  1 N N N -2.021  47.299 33.587 11.924  -0.126 -0.451 C13  PC6 43  
PC6 C14  C14  C 0  1 N N N -1.285  48.613 33.328 13.006  0.868  -0.023 C14  PC6 44  
PC6 C15  C15  C 0  1 N N N -0.134  48.490 32.331 14.383  0.217  -0.169 C15  PC6 45  
PC6 C16  C16  C 0  1 N N N 0.879   49.617 32.520 15.464  1.211  0.259  C16  PC6 46  
PC6 C17  C17  C 0  1 N N N 1.302   50.312 31.227 16.842  0.561  0.112  C17  PC6 47  
PC6 C18  C18  C 0  1 N N N 0.164   51.101 30.581 17.923  1.555  0.540  C18  PC6 48  
PC6 C19  C19  C 0  1 N N N 0.528   52.549 30.273 19.300  0.904  0.394  C19  PC6 49  
PC6 C20  C20  C 0  1 N N N -0.187  53.105 29.045 20.382  1.898  0.822  C20  PC6 50  
PC6 C21  C21  C 0  1 N N N -1.688  53.297 29.249 21.759  1.248  0.675  C21  PC6 51  
PC6 C22  C22  C 0  1 N N N -2.469  53.068 27.957 22.841  2.242  1.103  C22  PC6 52  
PC6 C23  C23  C 0  1 N N N -3.977  53.103 28.183 24.218  1.591  0.957  C23  PC6 53  
PC6 C24  C24  C 0  1 N N N -4.613  51.717 28.166 25.299  2.585  1.385  C24  PC6 54  
PC6 C25  C25  C 0  1 N N N -5.883  51.736 28.986 26.676  1.935  1.238  C25  PC6 55  
PC6 HE11 1HE1 H 0  0 N N N -16.331 53.814 46.169 -8.236  -4.342 2.897  HE11 PC6 56  
PC6 HE12 2HE1 H 0  0 N N N -16.009 55.378 45.630 -6.592  -4.049 3.513  HE12 PC6 57  
PC6 HE21 1HE2 H 0  0 N N N -17.271 54.110 43.318 -8.191  -3.383 5.230  HE21 PC6 58  
PC6 HE22 2HE2 H 0  0 N N N -18.120 53.457 44.655 -7.435  -1.916 4.562  HE22 PC6 59  
PC6 HM31 1HM3 H 0  0 N N N -20.207 56.217 43.727 -10.381 -4.069 4.368  HM31 PC6 60  
PC6 HM32 2HM3 H 0  0 N N N -19.376 54.964 42.635 -11.259 -2.984 3.264  HM32 PC6 61  
PC6 HM33 3HM3 H 0  0 N N N -20.114 54.385 44.026 -9.823  -3.864 2.690  HM33 PC6 62  
PC6 HM21 1HM2 H 0  0 N N N -18.302 57.637 43.869 -9.402  -0.737 5.431  HM21 PC6 63  
PC6 HM22 2HM2 H 0  0 N N N -16.665 56.893 44.269 -11.018 -1.189 4.837  HM22 PC6 64  
PC6 HM23 3HM2 H 0  0 N N N -17.360 56.493 42.775 -10.139 -2.274 5.941  HM23 PC6 65  
PC6 HM11 1HM1 H 0  0 N N N -19.325 56.790 45.891 -9.014  -1.828 1.948  HM11 PC6 66  
PC6 HM12 2HM1 H 0  0 N N N -19.181 55.006 46.351 -10.227 -0.768 2.705  HM12 PC6 67  
PC6 HM13 3HM1 H 0  0 N N N -17.790 55.955 46.490 -8.502  -0.567 3.096  HM13 PC6 68  
PC6 H391 1H39 H 0  0 N N N -13.750 53.627 40.823 -6.284  -4.347 -1.604 H391 PC6 69  
PC6 H392 2H39 H 0  0 N N N -12.832 55.054 41.041 -4.711  -4.053 -0.824 H392 PC6 70  
PC6 H38  H38  H 0  1 N N N -10.745 53.636 41.516 -4.731  -3.428 -3.257 H38  PC6 71  
PC6 H401 1H40 H 0  0 N N N -10.747 51.244 41.001 -5.994  -1.345 -3.871 H401 PC6 72  
PC6 H402 2H40 H 0  0 N N N -11.962 51.499 42.161 -7.062  -2.706 -3.450 H402 PC6 73  
PC6 H271 1H27 H 0  0 N N N -13.102 50.611 37.563 -8.975  -0.259 -0.392 H271 PC6 74  
PC6 H272 2H27 H 0  0 N N N -11.465 50.208 37.595 -7.908  1.102  -0.812 H272 PC6 75  
PC6 H281 1H28 H 0  0 N N N -12.069 47.688 38.011 -9.502  1.808  -2.575 H281 PC6 76  
PC6 H282 2H28 H 0  0 N N N -13.722 48.079 38.029 -10.570 0.447  -2.154 H282 PC6 77  
PC6 H291 1H29 H 0  0 N N N -13.536 49.029 35.597 -10.812 1.347  0.144  H291 PC6 78  
PC6 H292 2H29 H 0  0 N N N -11.878 48.677 35.575 -9.745  2.708  -0.277 H292 PC6 79  
PC6 H301 1H30 H 0  0 N N N -12.603 46.601 34.670 -11.340 3.415  -2.039 H301 PC6 80  
PC6 H302 2H30 H 0  0 N N N -12.648 46.125 36.291 -12.407 2.054  -1.618 H302 PC6 81  
PC6 H311 1H31 H 0  0 N N N -15.171 47.321 36.234 -12.649 2.954  0.679  H311 PC6 82  
PC6 H312 2H31 H 0  0 N N N -15.021 47.077 34.552 -11.582 4.315  0.259  H312 PC6 83  
PC6 H321 1H32 H 0  0 N N N -14.354 44.640 36.305 -13.177 5.021  -1.504 H321 PC6 84  
PC6 H322 2H32 H 0  0 N N N -15.977 45.145 36.346 -14.244 3.660  -1.083 H322 PC6 85  
PC6 H331 1H33 H 0  0 N N N -15.556 45.244 33.550 -14.486 4.560  1.215  H331 PC6 86  
PC6 H332 2H33 H 0  0 N N N -14.390 44.069 33.953 -13.419 5.921  0.794  H332 PC6 87  
PC6 H341 1H34 H 0  0 N N N -17.440 43.913 34.459 -15.014 6.628  -0.968 H341 PC6 88  
PC6 H342 2H34 H 0  0 N N N -16.516 42.894 33.459 -16.081 5.267  -0.548 H342 PC6 89  
PC6 H351 1H35 H 0  0 N N N -15.214 42.546 36.011 -16.323 6.167  1.750  H351 PC6 90  
PC6 H352 2H35 H 0  0 N N N -16.824 42.795 36.480 -15.256 7.528  1.329  H352 PC6 91  
PC6 H361 1H36 H 0  0 N N N -17.605 40.961 34.762 -16.851 8.234  -0.433 H361 PC6 92  
PC6 H362 2H36 H 0  0 N N N -16.000 40.713 34.294 -17.918 6.873  -0.012 H362 PC6 93  
PC6 H371 1H37 H 0  0 N N N -16.627 39.060 36.073 -18.678 8.969  1.073  H371 PC6 94  
PC6 H372 2H37 H 0  0 N N N -15.354 40.189 36.790 -18.160 7.774  2.286  H372 PC6 95  
PC6 H373 3H37 H 0  0 N N N -16.959 40.437 37.258 -17.093 9.134  1.865  H373 PC6 96  
PC6 H21  1H2  H 0  1 N N N -10.749 54.100 37.005 -1.905  -0.909 -0.672 H21  PC6 97  
PC6 H22  2H2  H 0  1 N N N -9.505  55.094 37.567 -1.798  -0.306 -2.343 H22  PC6 98  
PC6 H31  1H3  H 0  1 N N N -7.740  53.473 37.114 -0.211  -2.128 -2.899 H31  PC6 99  
PC6 H32  2H3  H 0  1 N N N -8.763  52.119 37.309 -0.318  -2.731 -1.228 H32  PC6 100 
PC6 H41  1H4  H 0  1 N N N -9.830  53.652 35.010 0.553   -0.565 -0.390 H41  PC6 101 
PC6 H42  2H4  H 0  1 N N N -8.145  53.613 34.816 0.661   0.038  -2.062 H42  PC6 102 
PC6 H51  1H5  H 0  1 N N N -8.556  50.915 35.593 2.248   -1.784 -2.617 H51  PC6 103 
PC6 H52  2H5  H 0  1 N N N -10.087 51.232 34.926 2.141   -2.387 -0.946 H52  PC6 104 
PC6 H61  1H6  H 0  1 N N N -9.161  51.809 32.683 3.012   -0.222 -0.109 H61  PC6 105 
PC6 H62  2H6  H 0  1 N N N -7.599  52.088 33.280 3.119   0.381  -1.780 H62  PC6 106 
PC6 H71  1H7  H 0  1 N N N -7.766  49.453 34.140 4.707   -1.441 -2.336 H71  PC6 107 
PC6 H72  2H7  H 0  1 N N N -9.020  49.347 32.998 4.600   -2.044 -0.664 H72  PC6 108 
PC6 H81  1H8  H 0  1 N N N -7.493  50.092 31.097 5.471   0.122  0.173  H81  PC6 109 
PC6 H82  2H8  H 0  1 N N N -6.261  50.546 32.168 5.578   0.725  -1.498 H82  PC6 110 
PC6 H91  1H9  H 0  1 N N N -6.819  47.807 32.968 7.166   -1.097 -2.054 H91  PC6 111 
PC6 H92  2H9  H 0  1 N N N -7.051  47.761 31.277 7.058   -1.700 -0.383 H92  PC6 112 
PC6 H101 1H10 H 0  0 N N N -4.757  48.280 30.758 7.930   0.465  0.454  H101 PC6 113 
PC6 H102 2H10 H 0  0 N N N -4.513  49.229 32.152 8.037   1.068  -1.217 H102 PC6 114 
PC6 H111 1H11 H 0  0 N N N -5.114  46.311 32.804 9.624   -0.754 -1.773 H111 PC6 115 
PC6 H112 2H11 H 0  0 N N N -3.731  46.496 31.826 9.517   -1.357 -0.101 H112 PC6 116 
PC6 H121 1H12 H 0  0 N N N -3.772  48.500 34.108 10.388  0.808  0.736  H121 PC6 117 
PC6 H122 2H12 H 0  0 N N N -3.876  46.897 34.674 10.495  1.412  -0.935 H122 PC6 118 
PC6 H131 1H13 H 0  0 N N N -1.571  46.761 34.453 12.083  -0.410 -1.491 H131 PC6 119 
PC6 H132 2H13 H 0  0 N N N -1.806  46.562 32.777 11.976  -1.013 0.180  H132 PC6 120 
PC6 H141 1H14 H 0  0 N N N -1.999  49.406 33.006 12.847  1.152  1.017  H141 PC6 121 
PC6 H142 2H14 H 0  0 N N N -0.928  49.058 34.285 12.954  1.755  -0.654 H142 PC6 122 
PC6 H151 1H15 H 0  0 N N N 0.351   47.487 32.385 14.542  -0.067 -1.210 H151 PC6 123 
PC6 H152 2H15 H 0  0 N N N -0.504  48.442 31.280 14.435  -0.670 0.462  H152 PC6 124 
PC6 H161 1H16 H 0  0 N N N 0.496   50.363 33.254 15.306  1.495  1.299  H161 PC6 125 
PC6 H162 2H16 H 0  0 N N N 1.773   49.246 33.072 15.413  2.099  -0.372 H162 PC6 126 
PC6 H171 1H17 H 0  0 N N N 2.193   50.960 31.394 17.000  0.277  -0.928 H171 PC6 127 
PC6 H172 2H17 H 0  0 N N N 1.742   49.583 30.507 16.893  -0.327 0.743  H172 PC6 128 
PC6 H181 1H18 H 0  0 N N N -0.205  50.583 29.665 17.764  1.839  1.581  H181 PC6 129 
PC6 H182 2H18 H 0  0 N N N -0.757  51.049 31.207 17.871  2.442  -0.091 H182 PC6 130 
PC6 H191 1H19 H 0  0 N N N 0.351   53.198 31.161 19.459  0.620  -0.646 H191 PC6 131 
PC6 H192 2H19 H 0  0 N N N 1.632   52.666 30.174 19.352  0.017  1.025  H192 PC6 132 
PC6 H201 1H20 H 0  0 N N N 0.289   54.054 28.706 20.223  2.182  1.862  H201 PC6 133 
PC6 H202 2H20 H 0  0 N N N 0.011   52.469 28.151 20.330  2.785  0.191  H202 PC6 134 
PC6 H211 1H21 H 0  0 N N N -2.071  52.653 30.074 21.918  0.964  -0.365 H211 PC6 135 
PC6 H212 2H21 H 0  0 N N N -1.913  54.296 29.688 21.811  0.360  1.306  H212 PC6 136 
PC6 H221 1H22 H 0  0 N N N -2.162  53.791 27.166 22.682  2.526  2.144  H221 PC6 137 
PC6 H222 2H22 H 0  0 N N N -2.157  52.120 27.459 22.789  3.129  0.472  H222 PC6 138 
PC6 H231 1H23 H 0  0 N N N -4.226  53.644 29.125 24.376  1.307  -0.083 H231 PC6 139 
PC6 H232 2H23 H 0  0 N N N -4.474  53.778 27.448 24.269  0.704  1.588  H232 PC6 140 
PC6 H241 1H24 H 0  0 N N N -4.786  51.345 27.129 25.140  2.869  2.425  H241 PC6 141 
PC6 H242 2H24 H 0  0 N N N -3.905  50.924 28.503 25.248  3.472  0.754  H242 PC6 142 
PC6 H251 1H25 H 0  0 N N N -6.348  50.722 28.973 27.447  2.643  1.543  H251 PC6 143 
PC6 H252 2H25 H 0  0 N N N -5.709  52.107 30.022 26.728  1.047  1.869  H252 PC6 144 
PC6 H253 3H25 H 0  0 N N N -6.590  52.528 28.648 26.835  1.650  0.198  H253 PC6 145 
# 
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 
PC6 OP2 P    DOUB N N 1   
PC6 P   OP3  SING N N 2   
PC6 P   OP4  SING N N 3   
PC6 P   OP1  SING N N 4   
PC6 OP4 CE1  SING N N 5   
PC6 CE1 CE2  SING N N 6   
PC6 CE1 HE11 SING N N 7   
PC6 CE1 HE12 SING N N 8   
PC6 CE2 NM3  SING N N 9   
PC6 CE2 HE21 SING N N 10  
PC6 CE2 HE22 SING N N 11  
PC6 NM3 CM3  SING N N 12  
PC6 NM3 CM2  SING N N 13  
PC6 NM3 CM1  SING N N 14  
PC6 CM3 HM31 SING N N 15  
PC6 CM3 HM32 SING N N 16  
PC6 CM3 HM33 SING N N 17  
PC6 CM2 HM21 SING N N 18  
PC6 CM2 HM22 SING N N 19  
PC6 CM2 HM23 SING N N 20  
PC6 CM1 HM11 SING N N 21  
PC6 CM1 HM12 SING N N 22  
PC6 CM1 HM13 SING N N 23  
PC6 OP1 C39  SING N N 24  
PC6 C39 C38  SING N N 25  
PC6 C39 H391 SING N N 26  
PC6 C39 H392 SING N N 27  
PC6 C38 C40  SING N N 28  
PC6 C38 O38  SING N N 29  
PC6 C38 H38  SING N N 30  
PC6 C40 O40  SING N N 31  
PC6 C40 H401 SING N N 32  
PC6 C40 H402 SING N N 33  
PC6 O40 C26  SING N N 34  
PC6 C26 O26  DOUB N N 35  
PC6 C26 C27  SING N N 36  
PC6 C27 C28  SING N N 37  
PC6 C27 H271 SING N N 38  
PC6 C27 H272 SING N N 39  
PC6 C28 C29  SING N N 40  
PC6 C28 H281 SING N N 41  
PC6 C28 H282 SING N N 42  
PC6 C29 C30  SING N N 43  
PC6 C29 H291 SING N N 44  
PC6 C29 H292 SING N N 45  
PC6 C30 C31  SING N N 46  
PC6 C30 H301 SING N N 47  
PC6 C30 H302 SING N N 48  
PC6 C31 C32  SING N N 49  
PC6 C31 H311 SING N N 50  
PC6 C31 H312 SING N N 51  
PC6 C32 C33  SING N N 52  
PC6 C32 H321 SING N N 53  
PC6 C32 H322 SING N N 54  
PC6 C33 C34  SING N N 55  
PC6 C33 H331 SING N N 56  
PC6 C33 H332 SING N N 57  
PC6 C34 C35  SING N N 58  
PC6 C34 H341 SING N N 59  
PC6 C34 H342 SING N N 60  
PC6 C35 C36  SING N N 61  
PC6 C35 H351 SING N N 62  
PC6 C35 H352 SING N N 63  
PC6 C36 C37  SING N N 64  
PC6 C36 H361 SING N N 65  
PC6 C36 H362 SING N N 66  
PC6 C37 H371 SING N N 67  
PC6 C37 H372 SING N N 68  
PC6 C37 H373 SING N N 69  
PC6 O38 C1   SING N N 70  
PC6 C1  O1   DOUB N N 71  
PC6 C1  C2   SING N N 72  
PC6 C2  C3   SING N N 73  
PC6 C2  H21  SING N N 74  
PC6 C2  H22  SING N N 75  
PC6 C3  C4   SING N N 76  
PC6 C3  H31  SING N N 77  
PC6 C3  H32  SING N N 78  
PC6 C4  C5   SING N N 79  
PC6 C4  H41  SING N N 80  
PC6 C4  H42  SING N N 81  
PC6 C5  C6   SING N N 82  
PC6 C5  H51  SING N N 83  
PC6 C5  H52  SING N N 84  
PC6 C6  C7   SING N N 85  
PC6 C6  H61  SING N N 86  
PC6 C6  H62  SING N N 87  
PC6 C7  C8   SING N N 88  
PC6 C7  H71  SING N N 89  
PC6 C7  H72  SING N N 90  
PC6 C8  C9   SING N N 91  
PC6 C8  H81  SING N N 92  
PC6 C8  H82  SING N N 93  
PC6 C9  C10  SING N N 94  
PC6 C9  H91  SING N N 95  
PC6 C9  H92  SING N N 96  
PC6 C10 C11  SING N N 97  
PC6 C10 H101 SING N N 98  
PC6 C10 H102 SING N N 99  
PC6 C11 C12  SING N N 100 
PC6 C11 H111 SING N N 101 
PC6 C11 H112 SING N N 102 
PC6 C12 C13  SING N N 103 
PC6 C12 H121 SING N N 104 
PC6 C12 H122 SING N N 105 
PC6 C13 C14  SING N N 106 
PC6 C13 H131 SING N N 107 
PC6 C13 H132 SING N N 108 
PC6 C14 C15  SING N N 109 
PC6 C14 H141 SING N N 110 
PC6 C14 H142 SING N N 111 
PC6 C15 C16  SING N N 112 
PC6 C15 H151 SING N N 113 
PC6 C15 H152 SING N N 114 
PC6 C16 C17  SING N N 115 
PC6 C16 H161 SING N N 116 
PC6 C16 H162 SING N N 117 
PC6 C17 C18  SING N N 118 
PC6 C17 H171 SING N N 119 
PC6 C17 H172 SING N N 120 
PC6 C18 C19  SING N N 121 
PC6 C18 H181 SING N N 122 
PC6 C18 H182 SING N N 123 
PC6 C19 C20  SING N N 124 
PC6 C19 H191 SING N N 125 
PC6 C19 H192 SING N N 126 
PC6 C20 C21  SING N N 127 
PC6 C20 H201 SING N N 128 
PC6 C20 H202 SING N N 129 
PC6 C21 C22  SING N N 130 
PC6 C21 H211 SING N N 131 
PC6 C21 H212 SING N N 132 
PC6 C22 C23  SING N N 133 
PC6 C22 H221 SING N N 134 
PC6 C22 H222 SING N N 135 
PC6 C23 C24  SING N N 136 
PC6 C23 H231 SING N N 137 
PC6 C23 H232 SING N N 138 
PC6 C24 C25  SING N N 139 
PC6 C24 H241 SING N N 140 
PC6 C24 H242 SING N N 141 
PC6 C25 H251 SING N N 142 
PC6 C25 H252 SING N N 143 
PC6 C25 H253 SING N N 144 
# 
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 
PC6 SMILES           ACDLabs              10.04 O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC                                                                                                                               
PC6 InChI            InChI                1.02b InChI=1/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/t43-/m1/s1 
PC6 InChIKey         InChI                1.02b KWHAREAUZBVBDS-VZUYHUTRBS                                                                                                                                                                                    
PC6 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C                                                                                                                         
PC6 SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C                                                                                                                          
PC6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C                                                                                                                       
PC6 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](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 
PC6 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-3-(dodecanoyloxy)-2-(pentacosanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate" 
PC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-dodecanoyloxy-2-pentacosanoyloxy-propyl] 2-trimethylazaniumylethyl phosphate"  
# 
