data_PLX
#
_chem_comp.id PLX
_chem_comp.name
(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C42 H89 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 2005-10-18
_chem_comp.pdbx_modified_date 2011-06-04
_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 767.132
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code PLX
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 1SQP
_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.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_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
PLX C23 C23 C 0 1 N N N N N N 59.950 78.769 151.839 21.359 5.975 1.287 C23 PLX 1
PLX C22 C22 C 0 1 N N N N N N 59.423 78.217 153.165 20.587 4.705 0.924 C22 PLX 2
PLX C21 C21 C 0 1 N N N N N N 57.990 78.677 153.447 19.086 4.997 0.943 C21 PLX 3
PLX C20 C20 C 0 1 N N N N N N 56.957 77.621 153.041 18.314 3.727 0.580 C20 PLX 4
PLX C19 C19 C 0 1 N N N N N N 55.681 78.275 152.504 16.812 4.020 0.599 C19 PLX 5
PLX C18 C18 C 0 1 N N N N N N 54.665 77.236 152.023 16.041 2.750 0.236 C18 PLX 6
PLX C17 C17 C 0 1 N N N N N N 53.217 77.719 152.149 14.539 3.043 0.255 C17 PLX 7
PLX C16 C16 C 0 1 N N N N N N 52.665 78.287 150.843 13.767 1.773 -0.108 C16 PLX 8
PLX C15 C15 C 0 1 N N N N N N 52.678 79.817 150.830 12.265 2.065 -0.089 C15 PLX 9
PLX C14 C14 C 0 1 N N N N N N 53.641 80.369 149.766 11.493 0.795 -0.452 C14 PLX 10
PLX C13 C13 C 0 1 N N N N N N 53.116 81.663 149.135 9.992 1.088 -0.433 C13 PLX 11
PLX C12 C12 C 0 1 N N N N N N 52.365 81.389 147.833 9.220 -0.182 -0.796 C12 PLX 12
PLX C11 C11 C 0 1 N N N N N N 51.344 82.481 147.514 7.718 0.111 -0.777 C11 PLX 13
PLX C10 C10 C 0 1 N N N N N N 50.159 81.927 146.717 6.946 -1.160 -1.140 C10 PLX 14
PLX C9 C9 C 0 1 N N N N N N 50.328 82.096 145.205 5.445 -0.867 -1.121 C9 PLX 15
PLX C8 C8 C 0 1 N N N N N N 49.358 83.144 144.672 4.673 -2.137 -1.484 C8 PLX 16
PLX C7 C7 C 0 1 N N N N N N 50.020 84.022 143.605 3.171 -1.844 -1.465 C7 PLX 17
PLX C6 C6 C 0 1 N N S N N N 50.321 85.460 144.099 2.399 -3.114 -1.828 C6 PLX 18
PLX O7 O7 O 0 1 N N N N N N 51.713 85.642 144.408 2.605 -4.102 -0.816 O7 PLX 19
PLX O6 O6 O 0 1 N N N N N N 49.793 86.472 143.194 1.006 -2.814 -1.924 O6 PLX 20
PLX C4 C4 C 0 1 N N R N N N 50.651 86.903 142.123 0.204 -3.909 -2.370 C4 PLX 21
PLX C3 C3 C 0 1 N N N N N N 50.062 86.526 140.776 -0.267 -4.722 -1.162 C3 PLX 22
PLX O4 O4 O 0 1 N N N N N N 48.655 86.698 140.763 -1.116 -3.912 -0.346 O4 PLX 23
PLX P1 P1 P 0 1 N N R N N N 47.834 85.898 139.651 -1.700 -4.406 1.071 P1 PLX 24
PLX O1 O1 O 0 1 N N N N N N 46.804 87.008 139.171 -2.514 -3.203 1.765 O1 PLX 25
PLX C2 C2 C 0 1 N N N N N N 47.290 87.907 138.197 -3.075 -3.296 3.076 C2 PLX 26
PLX C1 C1 C 0 1 N N N N N N 47.128 89.342 138.677 -3.882 -2.032 3.377 C1 PLX 27
PLX N1 N1 N 1 1 N N N N N N 46.050 90.078 137.976 -4.360 -2.075 4.765 N1 PLX 28
PLX C1C C1C C 0 1 N N N N N N 45.941 89.746 136.537 -3.211 -2.026 5.680 C1C PLX 29
PLX C1B C1B C 0 1 N N N N N N 44.761 89.801 138.622 -5.236 -0.924 5.017 C1B PLX 30
PLX C1A C1A C 0 1 N N N N N N 46.333 91.517 138.081 -5.109 -3.319 4.986 C1A PLX 31
PLX O2 O2 O 0 1 N N N N N N 47.110 84.758 140.312 -0.583 -4.817 1.949 O2 PLX 32
PLX C5 C5 C 0 1 N N N N N N 50.805 88.408 142.165 -1.011 -3.376 -3.131 C5 PLX 33
PLX O8 O8 O 0 1 N N N N N N 51.138 88.859 143.479 -1.828 -2.608 -2.245 O8 PLX 34
PLX C24 C24 C 0 1 N N S N N N 50.190 89.781 144.064 -3.052 -2.155 -2.829 C24 PLX 35
PLX O9 O9 O 0 1 N N N N N N 49.444 90.518 143.086 -2.764 -1.226 -3.876 O9 PLX 36
PLX C25 C25 C 0 1 N N N N N N 50.920 90.756 144.997 -3.904 -1.470 -1.759 C25 PLX 37
PLX C26 C26 C 0 1 N N N N N N 49.970 91.293 146.063 -5.250 -1.063 -2.362 C26 PLX 38
PLX C27 C27 C 0 1 N N N N N N 50.698 91.905 147.254 -6.055 -0.273 -1.328 C27 PLX 39
PLX C28 C28 C 0 1 N N N N N N 49.891 91.658 148.524 -7.347 0.237 -1.969 C28 PLX 40
PLX C29 C29 C 0 1 N N N N N N 50.711 91.875 149.787 -8.151 1.027 -0.935 C29 PLX 41
PLX C30 C30 C 0 1 N N N N N N 51.260 90.561 150.361 -9.443 1.538 -1.576 C30 PLX 42
PLX C31 C31 C 0 1 N N N N N N 51.614 90.677 151.849 -10.248 2.328 -0.542 C31 PLX 43
PLX C32 C32 C 0 1 N N N N N N 53.033 91.218 152.074 -11.540 2.839 -1.183 C32 PLX 44
PLX C33 C33 C 0 1 N N N N N N 53.001 92.595 152.751 -12.345 3.629 -0.149 C33 PLX 45
PLX C34 C34 C 0 1 N N N N N N 53.824 93.633 151.974 -13.637 4.139 -0.790 C34 PLX 46
PLX C35 C35 C 0 1 N N N N N N 54.451 94.671 152.908 -14.442 4.929 0.244 C35 PLX 47
PLX C36 C36 C 0 1 N N N N N N 55.943 94.399 153.129 -15.733 5.440 -0.397 C36 PLX 48
PLX C37 C37 C 0 1 N N N N N N 56.263 94.182 154.610 -16.538 6.230 0.637 C37 PLX 49
PLX C38 C38 C 0 1 N N N N N N 56.910 95.427 155.227 -17.830 6.741 -0.004 C38 PLX 50
PLX C39 C39 C 0 1 N N N N N N 57.424 95.156 156.637 -18.635 7.531 1.030 C39 PLX 51
PLX O3 O3 O 0 1 N N N N N N 48.732 85.309 138.561 -2.687 -5.657 0.838 O3 PLX 52
PLX H231 H231 H 0 0 N N N N N N 60.076 79.859 151.919 21.132 6.758 0.563 H231 PLX 53
PLX H232 H232 H 0 0 N N N N N N 60.919 78.304 151.608 21.066 6.306 2.283 H232 PLX 54
PLX H233 H233 H 0 0 N N N N N N 59.233 78.542 151.037 22.429 5.766 1.273 H233 PLX 55
PLX H221 H221 H 0 0 N N N N N N 59.437 77.118 153.119 20.881 4.374 -0.073 H221 PLX 56
PLX H222 H222 H 0 0 N N N N N N 60.068 78.594 153.972 20.814 3.922 1.648 H222 PLX 57
PLX H211 H211 H 0 0 N N N N N N 57.889 78.871 154.525 18.793 5.328 1.939 H211 PLX 58
PLX H212 H212 H 0 0 N N N N N N 57.801 79.584 152.855 18.859 5.780 0.219 H212 PLX 59
PLX H201 H201 H 0 0 N N N N N N 57.389 76.983 152.256 18.607 3.397 -0.417 H201 PLX 60
PLX H202 H202 H 0 0 N N N N N N 56.698 77.025 153.929 18.541 2.945 1.304 H202 PLX 61
PLX H191 H191 H 0 0 N N N N N N 55.223 78.868 153.310 16.519 4.351 1.595 H191 PLX 62
PLX H192 H192 H 0 0 N N N N N N 55.956 78.907 151.647 16.586 4.803 -0.125 H192 PLX 63
PLX H181 H181 H 0 0 N N N N N N 54.867 77.018 150.964 16.333 2.419 -0.761 H181 PLX 64
PLX H182 H182 H 0 0 N N N N N N 54.775 76.344 152.658 16.267 1.967 0.960 H182 PLX 65
PLX H171 H171 H 0 0 N N N N N N 52.592 76.865 152.447 14.246 3.374 1.252 H171 PLX 66
PLX H172 H172 H 0 0 N N N N N N 53.200 78.526 152.896 14.312 3.825 -0.469 H172 PLX 67
PLX H161 H161 H 0 0 N N N N N N 53.287 77.924 150.012 14.060 1.442 -1.105 H161 PLX 68
PLX H162 H162 H 0 0 N N N N N N 51.621 77.955 150.742 13.994 0.990 0.616 H162 PLX 69
PLX H151 H151 H 0 0 N N N N N N 51.663 80.177 150.608 11.972 2.396 0.908 H151 PLX 70
PLX H152 H152 H 0 0 N N N N N N 53.018 80.166 151.816 12.038 2.848 -0.813 H152 PLX 71
PLX H141 H141 H 0 0 N N N N N N 54.610 80.578 150.243 11.786 0.464 -1.449 H141 PLX 72
PLX H142 H142 H 0 0 N N N N N N 53.739 79.616 148.970 11.720 0.013 0.272 H142 PLX 73
PLX H131 H131 H 0 0 N N N N N N 52.430 82.149 149.844 9.699 1.419 0.564 H131 PLX 74
PLX H132 H132 H 0 0 N N N N N N 53.976 82.310 148.908 9.765 1.870 -1.157 H132 PLX 75
PLX H121 H121 H 0 0 N N N N N N 53.095 81.341 147.011 9.513 -0.513 -1.793 H121 PLX 76
PLX H122 H122 H 0 0 N N N N N N 51.821 80.440 147.949 9.447 -0.965 -0.072 H122 PLX 77
PLX H111 H111 H 0 0 N N N N N N 50.970 82.903 148.458 7.425 0.441 0.220 H111 PLX 78
PLX H112 H112 H 0 0 N N N N N N 51.840 83.251 146.906 7.491 0.893 -1.501 H112 PLX 79
PLX H101 H101 H 0 0 N N N N N N 50.065 80.853 146.937 7.239 -1.490 -2.136 H101 PLX 80
PLX H102 H102 H 0 0 N N N N N N 49.264 82.492 147.017 7.173 -1.942 -0.416 H102 PLX 81
PLX H91 H91 H 0 1 N N N N N N 51.358 82.417 144.991 5.152 -0.536 -0.124 H91 PLX 82
PLX H92 H92 H 0 1 N N N N N N 50.118 81.134 144.714 5.218 -0.084 -1.845 H92 PLX 83
PLX H81 H81 H 0 1 N N N N N N 48.492 82.633 144.226 4.966 -2.468 -2.480 H81 PLX 84
PLX H82 H82 H 0 1 N N N N N N 49.046 83.787 145.508 4.900 -2.920 -0.760 H82 PLX 85
PLX H71 H71 H 0 1 N N N N N N 50.971 83.552 143.313 2.878 -1.513 -0.468 H71 PLX 86
PLX H72 H72 H 0 1 N N N N N N 49.317 84.104 142.763 2.944 -1.062 -2.189 H72 PLX 87
PLX H6 H6 H 0 1 N N N N N N 49.782 85.599 145.048 2.756 -3.495 -2.785 H6 PLX 88
PLX HO7 HO7 H 0 1 N N N N N N 52.214 85.682 143.602 2.310 -3.831 0.064 HO7 PLX 89
PLX H4 H4 H 0 1 N N N N N N 51.626 86.410 142.250 0.794 -4.547 -3.029 H4 PLX 90
PLX H31 H31 H 0 1 N N N N N N 50.506 87.168 140.001 -0.819 -5.596 -1.506 H31 PLX 91
PLX H32 H32 H 0 1 N N N N N N 50.285 85.466 140.583 0.597 -5.043 -0.581 H32 PLX 92
PLX H21 H21 H 0 1 N N N N N N 48.356 87.704 138.017 -3.729 -4.166 3.130 H21 PLX 93
PLX H22 H22 H 0 1 N N N N N N 46.717 87.773 137.267 -2.273 -3.398 3.807 H22 PLX 94
PLX H11 H11 H 0 1 N N N N N N 46.887 89.320 139.750 -3.249 -1.155 3.238 H11 PLX 95
PLX H12 H12 H 0 1 N N N N N N 48.072 89.866 138.467 -4.734 -1.975 2.701 H12 PLX 96
PLX H1C1 H1C1 H 0 0 N N N N N N 45.914 90.674 135.947 -2.655 -1.103 5.516 H1C1 PLX 97
PLX H1C2 H1C2 H 0 0 N N N N N N 46.810 89.144 136.233 -3.566 -2.058 6.710 H1C2 PLX 98
PLX H1C3 H1C3 H 0 0 N N N N N N 45.018 89.174 136.362 -2.561 -2.881 5.493 H1C3 PLX 99
PLX H1B1 H1B1 H 0 0 N N N N N N 44.903 89.732 139.711 -6.088 -0.960 4.339 H1B1 PLX 100
PLX H1B2 H1B2 H 0 0 N N N N N N 44.055 90.614 138.396 -5.591 -0.956 6.048 H1B2 PLX 101
PLX H1B3 H1B3 H 0 0 N N N N N N 44.359 88.850 138.244 -4.680 -0.001 4.853 H1B3 PLX 102
PLX H1A1 H1A1 H 0 0 N N N N N N 46.404 91.801 139.141 -4.433 -4.170 4.904 H1A1 PLX 103
PLX H1A2 H1A2 H 0 0 N N N N N N 47.285 91.741 137.577 -5.554 -3.303 5.982 H1A2 PLX 104
PLX H1A3 H1A3 H 0 0 N N N N N N 45.522 92.086 137.603 -5.897 -3.406 4.238 H1A3 PLX 105
PLX H51 H51 H 0 1 N N N N N N 51.608 88.703 141.474 -0.676 -2.745 -3.954 H51 PLX 106
PLX H52 H52 H 0 1 N N N N N N 49.848 88.864 141.872 -1.589 -4.212 -3.526 H52 PLX 107
PLX H24 H24 H 0 1 N N N N N N 49.467 89.175 144.630 -3.596 -3.006 -3.237 H24 PLX 108
PLX HO9 HO9 H 0 1 N N N N N N 48.567 90.681 143.413 -2.280 -0.442 -3.584 HO9 PLX 109
PLX H251 H251 H 0 0 N N N N N N 51.751 90.229 145.488 -4.070 -2.158 -0.930 H251 PLX 110
PLX H252 H252 H 0 0 N N N N N N 51.299 91.600 144.402 -3.386 -0.582 -1.395 H252 PLX 111
PLX H261 H261 H 0 0 N N N N N N 49.341 92.071 145.605 -5.081 -0.443 -3.242 H261 PLX 112
PLX H262 H262 H 0 0 N N N N N N 49.378 90.445 146.437 -5.804 -1.957 -2.648 H262 PLX 113
PLX H271 H271 H 0 0 N N N N N N 51.691 91.442 147.354 -6.298 -0.920 -0.486 H271 PLX 114
PLX H272 H272 H 0 0 N N N N N N 50.813 92.988 147.097 -5.464 0.573 -0.977 H272 PLX 115
PLX H281 H281 H 0 0 N N N N N N 49.040 92.355 148.537 -7.103 0.885 -2.812 H281 PLX 116
PLX H282 H282 H 0 0 N N N N N N 49.561 90.609 148.514 -7.937 -0.609 -2.320 H282 PLX 117
PLX H291 H291 H 0 0 N N N N N N 51.560 92.531 149.544 -8.395 0.380 -0.093 H291 PLX 118
PLX H292 H292 H 0 0 N N N N N N 50.051 92.324 150.544 -7.561 1.874 -0.584 H292 PLX 119
PLX H301 H301 H 0 0 N N N N N N 50.493 89.781 150.244 -9.200 2.185 -2.419 H301 PLX 120
PLX H302 H302 H 0 0 N N N N N N 52.181 90.312 149.813 -10.034 0.692 -1.927 H302 PLX 121
PLX H311 H311 H 0 0 N N N N N N 50.899 91.364 152.325 -10.492 1.681 0.300 H311 PLX 122
PLX H312 H312 H 0 0 N N N N N N 51.565 89.669 152.286 -9.657 3.174 -0.191 H312 PLX 123
PLX H321 H321 H 0 0 N N N N N N 53.584 90.517 152.718 -11.297 3.486 -2.026 H321 PLX 124
PLX H322 H322 H 0 0 N N N N N N 53.527 91.321 151.096 -12.131 1.992 -1.534 H322 PLX 125
PLX H331 H331 H 0 0 N N N N N N 51.957 92.939 152.801 -12.588 2.981 0.693 H331 PLX 126
PLX H332 H332 H 0 0 N N N N N N 53.438 92.493 153.755 -11.754 4.475 0.202 H332 PLX 127
PLX H341 H341 H 0 0 N N N N N N 54.628 93.113 151.433 -13.393 4.787 -1.633 H341 PLX 128
PLX H342 H342 H 0 0 N N N N N N 53.151 94.157 151.279 -14.228 3.293 -1.141 H342 PLX 129
PLX H351 H351 H 0 0 N N N N N N 54.335 95.668 152.458 -14.685 4.282 1.086 H351 PLX 130
PLX H352 H352 H 0 0 N N N N N N 53.941 94.614 153.881 -13.851 5.776 0.595 H352 PLX 131
PLX H361 H361 H 0 0 N N N N N N 56.224 93.494 152.570 -15.490 6.087 -1.240 H361 PLX 132
PLX H362 H362 H 0 0 N N N N N N 56.509 95.275 152.778 -16.324 4.594 -0.748 H362 PLX 133
PLX H371 H371 H 0 0 N N N N N N 55.329 93.963 155.148 -16.782 5.583 1.479 H371 PLX 134
PLX H372 H372 H 0 0 N N N N N N 56.970 93.343 154.695 -15.948 7.076 0.988 H372 PLX 135
PLX H381 H381 H 0 0 N N N N N N 57.757 95.735 154.596 -17.587 7.388 -0.847 H381 PLX 136
PLX H382 H382 H 0 0 N N N N N N 56.148 96.218 155.285 -18.421 5.894 -0.355 H382 PLX 137
PLX H391 H391 H 0 0 N N N N N N 58.522 95.091 156.621 -18.044 8.377 1.381 H391 PLX 138
PLX H392 H392 H 0 0 N N N N N N 57.115 95.975 157.303 -19.555 7.895 0.573 H392 PLX 139
PLX H393 H393 H 0 0 N N N N N N 57.006 94.207 157.003 -18.878 6.884 1.872 H393 PLX 140
PLX HO3 HO3 H 0 1 N N N N N N 48.227 85.187 137.766 -3.444 -5.460 0.270 HO3 PLX 141
#
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
PLX C23 C22 SING N N 1
PLX C23 H231 SING N N 2
PLX C23 H232 SING N N 3
PLX C23 H233 SING N N 4
PLX C22 C21 SING N N 5
PLX C22 H221 SING N N 6
PLX C22 H222 SING N N 7
PLX C21 C20 SING N N 8
PLX C21 H211 SING N N 9
PLX C21 H212 SING N N 10
PLX C20 C19 SING N N 11
PLX C20 H201 SING N N 12
PLX C20 H202 SING N N 13
PLX C19 C18 SING N N 14
PLX C19 H191 SING N N 15
PLX C19 H192 SING N N 16
PLX C18 C17 SING N N 17
PLX C18 H181 SING N N 18
PLX C18 H182 SING N N 19
PLX C17 C16 SING N N 20
PLX C17 H171 SING N N 21
PLX C17 H172 SING N N 22
PLX C16 C15 SING N N 23
PLX C16 H161 SING N N 24
PLX C16 H162 SING N N 25
PLX C15 C14 SING N N 26
PLX C15 H151 SING N N 27
PLX C15 H152 SING N N 28
PLX C14 C13 SING N N 29
PLX C14 H141 SING N N 30
PLX C14 H142 SING N N 31
PLX C13 C12 SING N N 32
PLX C13 H131 SING N N 33
PLX C13 H132 SING N N 34
PLX C12 C11 SING N N 35
PLX C12 H121 SING N N 36
PLX C12 H122 SING N N 37
PLX C11 C10 SING N N 38
PLX C11 H111 SING N N 39
PLX C11 H112 SING N N 40
PLX C10 C9 SING N N 41
PLX C10 H101 SING N N 42
PLX C10 H102 SING N N 43
PLX C9 C8 SING N N 44
PLX C9 H91 SING N N 45
PLX C9 H92 SING N N 46
PLX C8 C7 SING N N 47
PLX C8 H81 SING N N 48
PLX C8 H82 SING N N 49
PLX C7 C6 SING N N 50
PLX C7 H71 SING N N 51
PLX C7 H72 SING N N 52
PLX C6 O7 SING N N 53
PLX C6 O6 SING N N 54
PLX C6 H6 SING N N 55
PLX O7 HO7 SING N N 56
PLX O6 C4 SING N N 57
PLX C4 C3 SING N N 58
PLX C4 C5 SING N N 59
PLX C4 H4 SING N N 60
PLX C3 O4 SING N N 61
PLX C3 H31 SING N N 62
PLX C3 H32 SING N N 63
PLX O4 P1 SING N N 64
PLX P1 O1 SING N N 65
PLX P1 O2 DOUB N N 66
PLX P1 O3 SING N N 67
PLX O1 C2 SING N N 68
PLX C2 C1 SING N N 69
PLX C2 H21 SING N N 70
PLX C2 H22 SING N N 71
PLX C1 N1 SING N N 72
PLX C1 H11 SING N N 73
PLX C1 H12 SING N N 74
PLX N1 C1C SING N N 75
PLX N1 C1B SING N N 76
PLX N1 C1A SING N N 77
PLX C1C H1C1 SING N N 78
PLX C1C H1C2 SING N N 79
PLX C1C H1C3 SING N N 80
PLX C1B H1B1 SING N N 81
PLX C1B H1B2 SING N N 82
PLX C1B H1B3 SING N N 83
PLX C1A H1A1 SING N N 84
PLX C1A H1A2 SING N N 85
PLX C1A H1A3 SING N N 86
PLX C5 O8 SING N N 87
PLX C5 H51 SING N N 88
PLX C5 H52 SING N N 89
PLX O8 C24 SING N N 90
PLX C24 O9 SING N N 91
PLX C24 C25 SING N N 92
PLX C24 H24 SING N N 93
PLX O9 HO9 SING N N 94
PLX C25 C26 SING N N 95
PLX C25 H251 SING N N 96
PLX C25 H252 SING N N 97
PLX C26 C27 SING N N 98
PLX C26 H261 SING N N 99
PLX C26 H262 SING N N 100
PLX C27 C28 SING N N 101
PLX C27 H271 SING N N 102
PLX C27 H272 SING N N 103
PLX C28 C29 SING N N 104
PLX C28 H281 SING N N 105
PLX C28 H282 SING N N 106
PLX C29 C30 SING N N 107
PLX C29 H291 SING N N 108
PLX C29 H292 SING N N 109
PLX C30 C31 SING N N 110
PLX C30 H301 SING N N 111
PLX C30 H302 SING N N 112
PLX C31 C32 SING N N 113
PLX C31 H311 SING N N 114
PLX C31 H312 SING N N 115
PLX C32 C33 SING N N 116
PLX C32 H321 SING N N 117
PLX C32 H322 SING N N 118
PLX C33 C34 SING N N 119
PLX C33 H331 SING N N 120
PLX C33 H332 SING N N 121
PLX C34 C35 SING N N 122
PLX C34 H341 SING N N 123
PLX C34 H342 SING N N 124
PLX C35 C36 SING N N 125
PLX C35 H351 SING N N 126
PLX C35 H352 SING N N 127
PLX C36 C37 SING N N 128
PLX C36 H361 SING N N 129
PLX C36 H362 SING N N 130
PLX C37 C38 SING N N 131
PLX C37 H371 SING N N 132
PLX C37 H372 SING N N 133
PLX C38 C39 SING N N 134
PLX C38 H381 SING N N 135
PLX C38 H382 SING N N 136
PLX C39 H391 SING N N 137
PLX C39 H392 SING N N 138
PLX C39 H393 SING N N 139
PLX O3 HO3 SING N N 140
#
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
PLX SMILES ACDLabs 10.04 O=P(OCC(OC(O)CCCCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
PLX SMILES_CANONICAL CACTVS 3.341 CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
PLX SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
PLX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCCCCCCCCCCCC)O)CO[P@](=O)(O)OCC[N+](C)(C)C
PLX SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(O)OC(COC(CCCCCCCCCCCCCCC)O)COP(=O)(O)OCC[N+](C)(C)C
PLX InChI InChI 1.03 InChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/p+1/t40-,41+,42+/m1/s1
PLX InChIKey InChI 1.03 YVNJQRQLQPWVSQ-IWSHAHEXSA-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
PLX "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,7R,9S)-4,9-dihydroxy-7-({[(1S)-1-hydroxyhexadecyl]oxy}methyl)-N,N,N-trimethyl-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide"
PLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[hydroxy-[(2R)-3-[(1S)-1-hydroxyhexadecoxy]-2-[(1S)-1-hydroxyoctadecoxy]propoxy]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
PLX 'Create component' 2005-10-18 RCSB
PLX 'Modify descriptor' 2011-06-04 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
PLX C23 C 38.074 -9.851 1
PLX C22 C 36.775 -9.101 2
PLX C21 C 35.476 -9.851 3
PLX C20 C 34.177 -9.101 4
PLX C19 C 32.878 -9.851 5
PLX C18 C 31.579 -9.101 6
PLX C17 C 30.280 -9.851 7
PLX C16 C 28.981 -9.101 8
PLX C15 C 27.682 -9.851 9
PLX C14 C 26.383 -9.101 10
PLX C13 C 25.084 -9.851 11
PLX C12 C 23.785 -9.101 12
PLX C11 C 22.486 -9.851 13
PLX C10 C 21.187 -9.101 14
PLX C9 C 19.887 -9.851 15
PLX C8 C 18.588 -9.101 16
PLX C7 C 17.290 -9.851 17
PLX C6 C 15.990 -9.101 18
PLX O7 O 15.990 -7.601 19
PLX O6 O 14.691 -9.851 20
PLX C4 C 13.392 -9.101 21
PLX C3 C 12.093 -9.851 22
PLX O4 O 10.794 -9.101 23
PLX P1 P 9.495 -9.851 24
PLX O1 O 8.196 -10.601 25
PLX C2 C 6.897 -9.851 26
PLX C1 C 5.598 -10.601 27
PLX N1 N 4.299 -9.851 28
PLX C1C C 3.000 -9.101 29
PLX C1B C 3.549 -11.149 30
PLX C1A C 5.049 -8.552 31
PLX O2 O 8.745 -8.552 32
PLX C5 C 13.392 -7.601 33
PLX O8 O 14.691 -6.851 34
PLX C24 C 14.691 -5.351 35
PLX O9 O 13.392 -4.601 36
PLX C25 C 15.990 -4.601 37
PLX C26 C 15.990 -3.100 38
PLX C27 C 17.290 -2.350 39
PLX C28 C 17.290 -0.851 40
PLX C29 C 18.588 -0.101 41
PLX C30 C 18.588 1.399 42
PLX C31 C 19.887 2.150 43
PLX C32 C 19.887 3.650 44
PLX C33 C 21.187 4.399 45
PLX C34 C 21.187 5.899 46
PLX C35 C 22.486 6.649 47
PLX C36 C 22.486 8.149 48
PLX C37 C 23.785 8.899 49
PLX C38 C 23.785 10.399 50
PLX C39 C 25.084 11.149 51
PLX O3 O 10.245 -11.149 52
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
PLX C23 C22 SINGLE NONE 1
PLX C22 C21 SINGLE NONE 2
PLX C21 C20 SINGLE NONE 3
PLX C20 C19 SINGLE NONE 4
PLX C19 C18 SINGLE NONE 5
PLX C18 C17 SINGLE NONE 6
PLX C17 C16 SINGLE NONE 7
PLX C16 C15 SINGLE NONE 8
PLX C15 C14 SINGLE NONE 9
PLX C14 C13 SINGLE NONE 10
PLX C13 C12 SINGLE NONE 11
PLX C12 C11 SINGLE NONE 12
PLX C11 C10 SINGLE NONE 13
PLX C10 C9 SINGLE NONE 14
PLX C9 C8 SINGLE NONE 15
PLX C8 C7 SINGLE NONE 16
PLX C7 C6 SINGLE NONE 17
PLX C6 O7 SINGLE BEGINDASH 18
PLX C6 O6 SINGLE NONE 19
PLX O6 C4 SINGLE NONE 20
PLX C4 C3 SINGLE BEGINWEDGE 21
PLX C4 C5 SINGLE NONE 22
PLX C3 O4 SINGLE NONE 23
PLX O4 P1 SINGLE NONE 24
PLX P1 O1 SINGLE NONE 25
PLX P1 O2 DOUBLE NONE 26
PLX P1 O3 SINGLE BEGINWEDGE 27
PLX O1 C2 SINGLE NONE 28
PLX C2 C1 SINGLE NONE 29
PLX C1 N1 SINGLE NONE 30
PLX N1 C1C SINGLE NONE 31
PLX N1 C1B SINGLE NONE 32
PLX N1 C1A SINGLE NONE 33
PLX C5 O8 SINGLE NONE 34
PLX O8 C24 SINGLE NONE 35
PLX C24 O9 SINGLE BEGINDASH 36
PLX C24 C25 SINGLE NONE 37
PLX C25 C26 SINGLE NONE 38
PLX C26 C27 SINGLE NONE 39
PLX C27 C28 SINGLE NONE 40
PLX C28 C29 SINGLE NONE 41
PLX C29 C30 SINGLE NONE 42
PLX C30 C31 SINGLE NONE 43
PLX C31 C32 SINGLE NONE 44
PLX C32 C33 SINGLE NONE 45
PLX C33 C34 SINGLE NONE 46
PLX C34 C35 SINGLE NONE 47
PLX C35 C36 SINGLE NONE 48
PLX C36 C37 SINGLE NONE 49
PLX C37 C38 SINGLE NONE 50
PLX C38 C39 SINGLE NONE 51
#
_pdbe_chem_comp_substructure.comp_id PLX
_pdbe_chem_comp_substructure.substructure_name phosphate
_pdbe_chem_comp_substructure.id F1
_pdbe_chem_comp_substructure.substructure_type fragment
_pdbe_chem_comp_substructure.substructure_smiles O=P(O)(O)O
_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
_pdbe_chem_comp_substructure.substructure_inchikeys NBIIXXVUZAFLBC-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
PLX O4 F1 1
PLX P1 F1 1
PLX O2 F1 1
PLX O1 F1 1
PLX O3 F1 1
#
_pdbe_chem_comp_rdkit_properties.comp_id PLX
_pdbe_chem_comp_rdkit_properties.exactmw 766.632
_pdbe_chem_comp_rdkit_properties.amw 767.147
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 9
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 3
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 50
_pdbe_chem_comp_rdkit_properties.NumHBD 3
_pdbe_chem_comp_rdkit_properties.NumHBA 8
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 52
_pdbe_chem_comp_rdkit_properties.NumAtoms 141
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 1
_pdbe_chem_comp_rdkit_properties.NumRings 0
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 447.361
_pdbe_chem_comp_rdkit_properties.tpsa 114.680
_pdbe_chem_comp_rdkit_properties.CrippenClogP 11.608
_pdbe_chem_comp_rdkit_properties.CrippenMR 217.325
_pdbe_chem_comp_rdkit_properties.chi0v 26.055
_pdbe_chem_comp_rdkit_properties.chi1v 13.468
_pdbe_chem_comp_rdkit_properties.chi2v 3.636
_pdbe_chem_comp_rdkit_properties.chi3v 3.636
_pdbe_chem_comp_rdkit_properties.chi4v 1.859
_pdbe_chem_comp_rdkit_properties.chi0n 114.160
_pdbe_chem_comp_rdkit_properties.chi1n 56.232
_pdbe_chem_comp_rdkit_properties.chi2n 3.006
_pdbe_chem_comp_rdkit_properties.chi3n 3.006
_pdbe_chem_comp_rdkit_properties.chi4n 1.474
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.090
_pdbe_chem_comp_rdkit_properties.kappa1 6.873
_pdbe_chem_comp_rdkit_properties.kappa2 36.543
_pdbe_chem_comp_rdkit_properties.kappa3 39.599
_pdbe_chem_comp_rdkit_properties.Phi 4.830
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
PLX UniChem ZINC ZINC000058638459
PLX UniChem PubChem 49867511
#