data_PX4
# 
_chem_comp.id                                    PX4 
_chem_comp.name                                  1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H73 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2004-07-27 
_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                        678.940 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PX4 
_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        1TAO 
_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 
PX4 O1  O1  O 0 1 N N N 12.207 28.266 11.718 1.073   -5.182 0.334  O1  PX4 1   
PX4 O2  O2  O 0 1 N N N 11.963 29.913 9.768  -0.993  -4.490 -0.940 O2  PX4 2   
PX4 P1  P1  P 0 1 N N R 11.818 28.555 10.326 0.287   -3.982 -0.398 P1  PX4 3   
PX4 O3  O3  O 0 1 N N N 10.294 28.140 10.121 1.189   -3.406 -1.601 O3  PX4 4   
PX4 C1  C1  C 0 1 N N N 9.763  27.966 8.816  1.316   -4.456 -2.562 C1  PX4 5   
PX4 C2  C2  C 0 1 N N N 10.043 29.184 7.887  2.166   -3.971 -3.738 C2  PX4 6   
PX4 N1  N1  N 1 1 N N N 9.308  29.224 6.566  3.543   -3.735 -3.283 N1  PX4 7   
PX4 C3  C3  C 0 1 N N N 8.318  28.112 6.460  4.058   -4.949 -2.634 C3  PX4 8   
PX4 C4  C4  C 0 1 N N N 10.311 29.072 5.469  4.389   -3.399 -4.435 C4  PX4 9   
PX4 C5  C5  C 0 1 N N N 8.609  30.532 6.382  3.558   -2.623 -2.323 C5  PX4 10  
PX4 O4  O4  O 0 1 N N N 12.581 27.534 9.356  -0.007  -2.807 0.663  O4  PX4 11  
PX4 C6  C6  C 0 1 N N N 12.259 26.154 9.320  -0.902  -3.346 1.638  C6  PX4 12  
PX4 C7  C7  C 0 1 N N R 12.606 25.452 7.983  -1.224  -2.274 2.681  C7  PX4 13  
PX4 C8  C8  C 0 1 N N N 12.261 26.334 6.770  0.077   -1.737 3.279  C8  PX4 14  
PX4 O5  O5  O 0 1 N N N 13.327 27.199 6.419  0.942   -1.265 2.212  O5  PX4 15  
PX4 C9  C9  C 0 1 N N N 14.024 28.114 5.704  2.146   -0.747 2.503  C9  PX4 16  
PX4 O6  O6  O 0 1 N N N 14.620 27.875 6.779  2.510   -0.675 3.653  O6  PX4 17  
PX4 C10 C10 C 0 1 N N N 14.608 29.148 4.739  3.043   -0.257 1.396  C10 PX4 18  
PX4 C11 C11 C 0 1 N N N 16.133 29.010 4.561  4.344   0.280  1.994  C11 PX4 19  
PX4 C12 C12 C 0 1 N N N 16.875 30.293 4.123  5.255   0.777  0.870  C12 PX4 20  
PX4 C13 C13 C 0 1 N N N 17.556 30.246 2.739  6.557   1.314  1.468  C13 PX4 21  
PX4 C14 C14 C 0 1 N N N 17.813 31.635 2.120  7.468   1.812  0.344  C14 PX4 22  
PX4 C15 C15 C 0 1 N N N 17.045 31.823 0.796  8.769   2.349  0.942  C15 PX4 23  
PX4 C16 C16 C 0 1 N N N 16.415 33.220 0.625  9.680   2.846  -0.182 C16 PX4 24  
PX4 C17 C17 C 0 1 N N N 17.344 34.378 0.192  10.982  3.384  0.416  C17 PX4 25  
PX4 C18 C18 C 0 1 N N N 18.633 34.581 1.020  11.893  3.881  -0.709 C18 PX4 26  
PX4 C19 C19 C 0 1 N N N 18.816 36.003 1.597  13.194  4.418  -0.110 C19 PX4 27  
PX4 C20 C20 C 0 1 N N N 20.275 36.505 1.577  14.105  4.916  -1.235 C20 PX4 28  
PX4 C21 C21 C 0 1 N N N 20.835 36.851 2.973  15.407  5.453  -0.637 C21 PX4 29  
PX4 C22 C22 C 0 1 N N N 22.230 36.252 3.199  16.318  5.950  -1.761 C22 PX4 30  
PX4 O7  O7  O 0 1 N N N 13.970 25.051 7.945  -1.952  -1.187 2.050  O7  PX4 31  
PX4 C23 C23 C 0 1 N N N 14.954 24.647 7.103  -3.293  -1.219 1.997  C23 PX4 32  
PX4 O8  O8  O 0 1 N N N 15.364 25.009 8.229  -3.894  -2.152 2.474  O8  PX4 33  
PX4 C24 C24 C 0 1 N N N 15.795 23.647 6.310  -4.048  -0.091 1.342  C24 PX4 34  
PX4 C25 C25 C 0 1 N N N 15.395 23.576 4.826  -5.550  -0.372 1.416  C25 PX4 35  
PX4 C26 C26 C 0 1 N N N 15.712 22.230 4.142  -6.316  0.773  0.751  C26 PX4 36  
PX4 C27 C27 C 0 1 N N N 15.216 22.151 2.683  -7.818  0.492  0.825  C27 PX4 37  
PX4 C28 C28 C 0 1 N N N 14.087 21.126 2.447  -8.585  1.638  0.160  C28 PX4 38  
PX4 C29 C29 C 0 1 N N N 12.710 21.805 2.305  -10.087 1.357  0.234  C29 PX4 39  
PX4 C30 C30 C 0 1 N N N 11.511 20.874 2.585  -10.853 2.502  -0.431 C30 PX4 40  
PX4 C31 C31 C 0 1 N N N 11.847 19.432 3.036  -12.355 2.221  -0.357 C31 PX4 41  
PX4 C32 C32 C 0 1 N N N 11.922 19.191 4.558  -13.122 3.366  -1.022 C32 PX4 42  
PX4 C33 C33 C 0 1 N N N 12.755 20.235 5.331  -14.624 3.085  -0.948 C33 PX4 43  
PX4 C34 C34 C 0 1 N N N 12.187 20.579 6.723  -15.390 4.230  -1.612 C34 PX4 44  
PX4 C35 C35 C 0 1 N N N 11.625 22.010 6.843  -16.892 3.949  -1.538 C35 PX4 45  
PX4 C36 C36 C 0 1 N N N 10.776 22.397 5.622  -17.659 5.095  -2.203 C36 PX4 46  
PX4 H1P H1P H 0 1 N N N 12.113 27.391 12.077 1.899   -4.810 0.672  H1P PX4 47  
PX4 H1  H1  H 0 1 N N N 8.690  27.776 8.854  1.796   -5.317 -2.097 H1  PX4 48  
PX4 H2  H2  H 0 1 N N N 10.243 27.089 8.384  0.327   -4.741 -2.921 H2  PX4 49  
PX4 H3  H3  H 0 1 N N N 11.118 29.209 7.697  2.167   -4.728 -4.522 H3  PX4 50  
PX4 H4  H4  H 0 1 N N N 9.801  30.090 8.447  1.749   -3.043 -4.129 H4  PX4 51  
PX4 H5  H5  H 0 1 N N N 7.398  28.370 6.988  4.047   -5.774 -3.346 H5  PX4 52  
PX4 H6  H6  H 0 1 N N N 8.721  27.195 6.895  5.080   -4.774 -2.296 H6  PX4 53  
PX4 H7  H7  H 0 1 N N N 8.074  27.913 5.414  3.430   -5.198 -1.779 H7  PX4 54  
PX4 H8  H8  H 0 1 N N N 9.931  29.503 4.541  5.410   -3.224 -4.097 H8  PX4 55  
PX4 H9  H9  H 0 1 N N N 10.528 28.016 5.295  4.378   -4.224 -5.147 H9  PX4 56  
PX4 H10 H10 H 0 1 N N N 11.242 29.577 5.728  4.006   -2.499 -4.916 H10 PX4 57  
PX4 H11 H11 H 0 1 N N N 8.557  31.077 7.325  3.096   -2.943 -1.389 H11 PX4 58  
PX4 H12 H12 H 0 1 N N N 7.590  30.373 6.023  4.587   -2.320 -2.134 H12 PX4 59  
PX4 H13 H13 H 0 1 N N N 9.141  31.148 5.653  3.001   -1.781 -2.734 H13 PX4 60  
PX4 H14 H14 H 0 1 N N N 12.751 25.628 10.141 -0.436  -4.201 2.127  H14 PX4 61  
PX4 H15 H15 H 0 1 N N N 11.186 26.074 9.490  -1.823  -3.665 1.148  H15 PX4 62  
PX4 H16 H16 H 0 1 N N N 11.997 24.551 7.908  -1.835  -2.709 3.472  H16 PX4 63  
PX4 H17 H17 H 0 1 N N N 11.381 26.935 7.000  0.580   -2.533 3.829  H17 PX4 64  
PX4 H18 H18 H 0 1 N N N 12.029 25.695 5.917  -0.147  -0.913 3.957  H18 PX4 65  
PX4 H19 H19 H 0 1 N N N 14.136 28.985 3.769  2.540   0.538  0.846  H19 PX4 66  
PX4 H20 H20 H 0 1 N N N 14.346 30.156 5.062  3.267   -1.081 0.718  H20 PX4 67  
PX4 H21 H21 H 0 1 N N N 16.328 28.220 3.834  4.847   -0.516 2.544  H21 PX4 68  
PX4 H22 H22 H 0 1 N N N 16.557 28.673 5.508  4.120   1.104  2.671  H22 PX4 69  
PX4 H23 H23 H 0 1 N N N 16.171 31.124 4.118  4.752   1.573  0.320  H23 PX4 70  
PX4 H24 H24 H 0 1 N N N 17.635 30.525 4.872  5.479   -0.047 0.192  H24 PX4 71  
PX4 H25 H25 H 0 1 N N N 16.905 29.686 2.064  7.060   0.519  2.017  H25 PX4 72  
PX4 H26 H26 H 0 1 N N N 18.496 29.700 2.814  6.333   2.138  2.145  H26 PX4 73  
PX4 H27 H27 H 0 1 N N N 17.505 32.409 2.827  6.965   2.608  -0.206 H27 PX4 74  
PX4 H28 H28 H 0 1 N N N 18.879 31.746 1.933  7.692   0.988  -0.334 H28 PX4 75  
PX4 H29 H29 H 0 1 N N N 16.241 31.086 0.757  9.272   1.553  1.491  H29 PX4 76  
PX4 H30 H30 H 0 1 N N N 17.704 31.622 -0.049 8.545   3.173  1.619  H30 PX4 77  
PX4 H31 H31 H 0 1 N N N 15.610 33.138 -0.107 9.177   3.642  -0.732 H31 PX4 78  
PX4 H32 H32 H 0 1 N N N 15.953 33.500 1.573  9.904   2.023  -0.860 H32 PX4 79  
PX4 H33 H33 H 0 1 N N N 16.778 35.309 0.147  11.485  2.588  0.965  H33 PX4 80  
PX4 H34 H34 H 0 1 N N N 17.651 34.159 -0.834 10.758  4.207  1.093  H34 PX4 81  
PX4 H35 H35 H 0 1 N N N 18.665 33.843 1.823  11.390  4.677  -1.258 H35 PX4 82  
PX4 H36 H36 H 0 1 N N N 19.480 34.384 0.360  12.117  3.057  -1.386 H36 PX4 83  
PX4 H37 H37 H 0 1 N N N 18.453 36.048 2.623  13.697  3.622  0.439  H37 PX4 84  
PX4 H38 H38 H 0 1 N N N 18.219 36.698 1.007  12.970  5.242  0.567  H38 PX4 85  
PX4 H39 H39 H 0 1 N N N 20.909 35.750 1.106  13.602  5.711  -1.784 H39 PX4 86  
PX4 H40 H40 H 0 1 N N N 20.310 37.403 0.958  14.329  4.092  -1.912 H40 PX4 87  
PX4 H41 H41 H 0 1 N N N 20.166 36.464 3.743  15.910  4.657  -0.087 H41 PX4 88  
PX4 H42 H42 H 0 1 N N N 20.898 37.933 3.080  15.183  6.277  0.041  H42 PX4 89  
PX4 H43 H43 H 0 1 N N N 22.433 35.481 2.455  17.245  6.333  -1.335 H43 PX4 90  
PX4 H44 H44 H 0 1 N N N 22.279 35.805 4.192  16.542  5.126  -2.438 H44 PX4 91  
PX4 H45 H45 H 0 1 N N N 22.991 37.032 3.126  15.815  6.746  -2.310 H45 PX4 92  
PX4 H46 H46 H 0 1 N N N 16.834 23.971 6.371  -3.827  0.843  1.859  H46 PX4 93  
PX4 H47 H47 H 0 1 N N N 15.729 22.654 6.760  -3.744  -0.009 0.298  H47 PX4 94  
PX4 H48 H48 H 0 1 N N N 15.930 24.369 4.303  -5.771  -1.306 0.898  H48 PX4 95  
PX4 H49 H49 H 0 1 N N N 14.327 23.772 4.740  -5.853  -0.454 2.460  H49 PX4 96  
PX4 H50 H50 H 0 1 N N N 16.792 22.057 4.167  -6.095  1.707  1.268  H50 PX4 97  
PX4 H51 H51 H 0 1 N N N 15.231 21.424 4.697  -6.013  0.856  -0.293 H51 PX4 98  
PX4 H52 H52 H 0 1 N N N 16.062 21.909 2.035  -8.039  -0.441 0.308  H52 PX4 99  
PX4 H53 H53 H 0 1 N N N 14.852 23.141 2.397  -8.121  0.410  1.869  H53 PX4 100 
PX4 H54 H54 H 0 1 N N N 14.299 20.568 1.534  -8.364  2.571  0.678  H54 PX4 101 
PX4 H55 H55 H 0 1 N N N 14.057 20.425 3.284  -8.281  1.720  -0.884 H55 PX4 102 
PX4 H56 H56 H 0 1 N N N 12.613 22.218 1.298  -10.308 0.423  -0.283 H56 PX4 103 
PX4 H57 H57 H 0 1 N N N 12.659 22.640 3.005  -10.390 1.274  1.278  H57 PX4 104 
PX4 H58 H58 H 0 1 N N N 10.890 21.334 3.358  -10.632 3.435  0.087  H58 PX4 105 
PX4 H59 H59 H 0 1 N N N 10.902 20.823 1.683  -10.550 2.584  -1.474 H59 PX4 106 
PX4 H60 H60 H 0 1 N N N 12.802 19.146 2.590  -12.576 1.287  -0.874 H60 PX4 107 
PX4 H61 H61 H 0 1 N N N 11.093 18.759 2.624  -12.659 2.138  0.687  H61 PX4 108 
PX4 H62 H62 H 0 1 N N N 10.911 19.172 4.962  -12.901 4.300  -0.504 H62 PX4 109 
PX4 H63 H63 H 0 1 N N N 12.359 18.205 4.717  -12.819 3.449  -2.065 H63 PX4 110 
PX4 H64 H64 H 0 1 N N N 12.786 21.161 4.753  -14.845 2.152  -1.465 H64 PX4 111 
PX4 H65 H65 H 0 1 N N N 13.781 19.876 5.436  -14.927 3.003  0.096  H65 PX4 112 
PX4 H66 H66 H 0 1 N N N 11.383 19.872 6.939  -15.169 5.164  -1.095 H66 PX4 113 
PX4 H67 H67 H 0 1 N N N 12.968 20.431 7.471  -15.087 4.313  -2.656 H67 PX4 114 
PX4 H68 H68 H 0 1 N N N 12.450 22.717 6.934  -17.113 3.016  -2.056 H68 PX4 115 
PX4 H69 H69 H 0 1 N N N 11.002 22.087 7.735  -17.196 3.867  -0.495 H69 PX4 116 
PX4 H70 H70 H 0 1 N N N 9.958  23.052 5.925  -18.729 4.895  -2.150 H70 PX4 117 
PX4 H71 H71 H 0 1 N N N 10.354 21.498 5.171  -17.438 6.028  -1.686 H71 PX4 118 
PX4 H72 H72 H 0 1 N N N 11.395 22.906 4.882  -17.356 5.177  -3.247 H72 PX4 119 
# 
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 
PX4 O1  P1  SING N N 1   
PX4 O1  H1P SING N N 2   
PX4 O2  P1  DOUB N N 3   
PX4 P1  O3  SING N N 4   
PX4 P1  O4  SING N N 5   
PX4 O3  C1  SING N N 6   
PX4 C1  C2  SING N N 7   
PX4 C1  H1  SING N N 8   
PX4 C1  H2  SING N N 9   
PX4 C2  N1  SING N N 10  
PX4 C2  H3  SING N N 11  
PX4 C2  H4  SING N N 12  
PX4 N1  C3  SING N N 13  
PX4 N1  C4  SING N N 14  
PX4 N1  C5  SING N N 15  
PX4 C3  H5  SING N N 16  
PX4 C3  H6  SING N N 17  
PX4 C3  H7  SING N N 18  
PX4 C4  H8  SING N N 19  
PX4 C4  H9  SING N N 20  
PX4 C4  H10 SING N N 21  
PX4 C5  H11 SING N N 22  
PX4 C5  H12 SING N N 23  
PX4 C5  H13 SING N N 24  
PX4 O4  C6  SING N N 25  
PX4 C6  C7  SING N N 26  
PX4 C6  H14 SING N N 27  
PX4 C6  H15 SING N N 28  
PX4 C7  C8  SING N N 29  
PX4 C7  O7  SING N N 30  
PX4 C7  H16 SING N N 31  
PX4 C8  O5  SING N N 32  
PX4 C8  H17 SING N N 33  
PX4 C8  H18 SING N N 34  
PX4 O5  C9  SING N N 35  
PX4 C9  O6  DOUB N N 36  
PX4 C9  C10 SING N N 37  
PX4 C10 C11 SING N N 38  
PX4 C10 H19 SING N N 39  
PX4 C10 H20 SING N N 40  
PX4 C11 C12 SING N N 41  
PX4 C11 H21 SING N N 42  
PX4 C11 H22 SING N N 43  
PX4 C12 C13 SING N N 44  
PX4 C12 H23 SING N N 45  
PX4 C12 H24 SING N N 46  
PX4 C13 C14 SING N N 47  
PX4 C13 H25 SING N N 48  
PX4 C13 H26 SING N N 49  
PX4 C14 C15 SING N N 50  
PX4 C14 H27 SING N N 51  
PX4 C14 H28 SING N N 52  
PX4 C15 C16 SING N N 53  
PX4 C15 H29 SING N N 54  
PX4 C15 H30 SING N N 55  
PX4 C16 C17 SING N N 56  
PX4 C16 H31 SING N N 57  
PX4 C16 H32 SING N N 58  
PX4 C17 C18 SING N N 59  
PX4 C17 H33 SING N N 60  
PX4 C17 H34 SING N N 61  
PX4 C18 C19 SING N N 62  
PX4 C18 H35 SING N N 63  
PX4 C18 H36 SING N N 64  
PX4 C19 C20 SING N N 65  
PX4 C19 H37 SING N N 66  
PX4 C19 H38 SING N N 67  
PX4 C20 C21 SING N N 68  
PX4 C20 H39 SING N N 69  
PX4 C20 H40 SING N N 70  
PX4 C21 C22 SING N N 71  
PX4 C21 H41 SING N N 72  
PX4 C21 H42 SING N N 73  
PX4 C22 H43 SING N N 74  
PX4 C22 H44 SING N N 75  
PX4 C22 H45 SING N N 76  
PX4 O7  C23 SING N N 77  
PX4 C23 O8  DOUB N N 78  
PX4 C23 C24 SING N N 79  
PX4 C24 C25 SING N N 80  
PX4 C24 H46 SING N N 81  
PX4 C24 H47 SING N N 82  
PX4 C25 C26 SING N N 83  
PX4 C25 H48 SING N N 84  
PX4 C25 H49 SING N N 85  
PX4 C26 C27 SING N N 86  
PX4 C26 H50 SING N N 87  
PX4 C26 H51 SING N N 88  
PX4 C27 C28 SING N N 89  
PX4 C27 H52 SING N N 90  
PX4 C27 H53 SING N N 91  
PX4 C28 C29 SING N N 92  
PX4 C28 H54 SING N N 93  
PX4 C28 H55 SING N N 94  
PX4 C29 C30 SING N N 95  
PX4 C29 H56 SING N N 96  
PX4 C29 H57 SING N N 97  
PX4 C30 C31 SING N N 98  
PX4 C30 H58 SING N N 99  
PX4 C30 H59 SING N N 100 
PX4 C31 C32 SING N N 101 
PX4 C31 H60 SING N N 102 
PX4 C31 H61 SING N N 103 
PX4 C32 C33 SING N N 104 
PX4 C32 H62 SING N N 105 
PX4 C32 H63 SING N N 106 
PX4 C33 C34 SING N N 107 
PX4 C33 H64 SING N N 108 
PX4 C33 H65 SING N N 109 
PX4 C34 C35 SING N N 110 
PX4 C34 H66 SING N N 111 
PX4 C34 H67 SING N N 112 
PX4 C35 C36 SING N N 113 
PX4 C35 H68 SING N N 114 
PX4 C35 H69 SING N N 115 
PX4 C36 H70 SING N N 116 
PX4 C36 H71 SING N N 117 
PX4 C36 H72 SING N N 118 
# 
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 
PX4 SMILES           ACDLabs              10.04 O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC                                                                                                                                         
PX4 InChI            InChI                1.02b InChI=1/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1/fC36H73NO8P/h40H/q+1 
PX4 InChIKey         InChI                1.02b CITHEXJVPOWHKC-YEXKUKLRDO                                                                                                                                                                                  
PX4 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC                                                                                                                                 
PX4 SMILES           CACTVS               3.341 CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC                                                                                                                                    
PX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC                                                                                                                                  
PX4 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC                                                                                                                                         
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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 
PX4 "SYSTEMATIC NAME" ACDLabs              10.04 "(4R,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide" 
PX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium                          
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