data_PCJ # _chem_comp.id PCJ _chem_comp.name "(2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C54 H105 N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 896.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PCJ _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 2Z7X _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 PCJ CB CB C 0 1 N N N -14.346 -11.471 7.252 -1.714 -7.755 0.344 CB PCJ 1 PCJ SG SG S 0 1 N N N -15.885 -11.781 8.177 -0.974 -6.147 0.740 SG PCJ 2 PCJ C C C 0 1 N N N -12.588 -9.772 6.495 -3.782 -9.144 0.529 C PCJ 3 PCJ O O O 0 1 N N N -12.577 -9.436 5.320 -3.563 -9.548 -0.824 O PCJ 4 PCJ N N N 0 1 N N N -13.948 -9.357 8.515 -3.917 -6.777 -0.071 N PCJ 5 PCJ CA CA C 0 1 N N S -13.910 -9.998 7.225 -3.190 -7.751 0.747 CA PCJ 6 PCJ C1 C1 C 0 1 N N N -15.249 -12.310 9.758 0.746 -6.345 0.199 C1 PCJ 7 PCJ C2 C2 C 0 1 N N R -16.261 -13.163 10.497 1.518 -5.052 0.469 C2 PCJ 8 PCJ O2 O2 O 0 1 N N N -15.750 -13.565 11.757 0.903 -3.959 -0.262 O2 PCJ 9 PCJ C3 C3 C 0 1 N N N -16.631 -14.383 9.655 2.969 -5.219 0.012 C3 PCJ 10 PCJ O3 O3 O 0 1 N N N -17.096 -15.448 10.471 3.730 -4.037 0.376 O3 PCJ 11 PCJ C11 C11 C 0 1 N N N -15.144 -30.902 8.754 21.965 3.978 -0.561 C11 PCJ 12 PCJ C12 C12 C 0 1 N N N -15.579 -30.898 7.304 21.099 2.767 -0.911 C12 PCJ 13 PCJ C13 C13 C 0 1 N N N -16.177 -29.578 6.830 19.668 3.006 -0.425 C13 PCJ 14 PCJ C14 C14 C 0 1 N N N -17.479 -29.257 7.547 18.802 1.794 -0.775 C14 PCJ 15 PCJ C15 C15 C 0 1 N N N -18.143 -27.996 6.995 17.371 2.033 -0.289 C15 PCJ 16 PCJ C16 C16 C 0 1 N N N -17.387 -26.724 7.371 16.504 0.822 -0.640 C16 PCJ 17 PCJ C17 C17 C 0 1 N N N -18.317 -25.509 7.341 15.073 1.061 -0.154 C17 PCJ 18 PCJ C18 C18 C 0 1 N N N -17.624 -24.251 7.845 14.207 -0.151 -0.504 C18 PCJ 19 PCJ C19 C19 C 0 1 N N N -18.616 -23.145 8.192 12.776 0.088 -0.018 C19 PCJ 20 PCJ C20 C20 C 0 1 N N N -17.870 -21.926 8.696 11.909 -1.123 -0.368 C20 PCJ 21 PCJ C21 C21 C 0 1 N N N -18.676 -21.115 9.691 10.478 -0.885 0.118 C21 PCJ 22 PCJ C22 C22 C 0 1 N N N -19.446 -20.007 9.004 9.612 -2.096 -0.233 C22 PCJ 23 PCJ C23 C23 C 0 1 N N N -20.043 -19.036 10.017 8.181 -1.857 0.254 C23 PCJ 24 PCJ C24 C24 C 0 1 N N N -18.958 -18.286 10.770 7.315 -3.069 -0.097 C24 PCJ 25 PCJ C25 C25 C 0 1 N N N -19.148 -16.772 10.677 5.884 -2.830 0.389 C25 PCJ 26 PCJ C26 C26 C 0 1 N N N -18.061 -16.100 9.864 5.030 -4.023 0.044 C26 PCJ 27 PCJ O28 O28 O 0 1 N N N -18.095 -16.199 8.639 5.517 -4.968 -0.532 O28 PCJ 28 PCJ C31 C31 C 0 1 N N N -13.189 -28.633 11.578 -2.219 15.728 0.329 C31 PCJ 29 PCJ C32 C32 C 0 1 N N N -13.506 -27.996 10.235 -1.595 14.526 1.042 C32 PCJ 30 PCJ C33 C33 C 0 1 N N N -14.491 -26.836 10.304 -1.847 13.259 0.222 C33 PCJ 31 PCJ C34 C34 C 0 1 N N N -13.925 -25.661 11.092 -1.223 12.058 0.934 C34 PCJ 32 PCJ C35 C35 C 0 1 N N N -14.788 -24.420 10.921 -1.475 10.791 0.114 C35 PCJ 33 PCJ C36 C36 C 0 1 N N N -14.258 -23.251 11.735 -0.851 9.590 0.827 C36 PCJ 34 PCJ C37 C37 C 0 1 N N N -15.061 -21.982 11.479 -1.103 8.323 0.006 C37 PCJ 35 PCJ C38 C38 C 0 1 N N N -14.729 -20.926 12.511 -0.479 7.121 0.719 C38 PCJ 36 PCJ C39 C39 C 0 1 N N N -15.784 -19.842 12.569 -0.731 5.855 -0.101 C39 PCJ 37 PCJ C40 C40 C 0 1 N N N -15.614 -19.002 13.813 -0.107 4.653 0.612 C40 PCJ 38 PCJ C41 C41 C 0 1 N N N -15.897 -17.541 13.547 -0.359 3.386 -0.209 C41 PCJ 39 PCJ C42 C42 C 0 1 N N N -16.817 -16.969 14.597 0.265 2.185 0.504 C42 PCJ 40 PCJ C43 C43 C 0 1 N N N -17.053 -15.483 14.361 0.013 0.918 -0.317 C43 PCJ 41 PCJ C44 C44 C 0 1 N N N -15.767 -14.684 14.525 0.637 -0.283 0.396 C44 PCJ 42 PCJ C45 C45 C 0 1 N N N -15.997 -13.231 14.157 0.385 -1.550 -0.424 C45 PCJ 43 PCJ C46 C46 C 0 1 N N N -16.479 -13.082 12.733 1.000 -2.734 0.278 C46 PCJ 44 PCJ O47 O47 O 0 1 N N N -17.560 -12.519 12.523 1.579 -2.580 1.327 O47 PCJ 45 PCJ C51 C51 C 0 1 N N N -15.119 4.906 15.031 -19.846 5.178 -1.163 C51 PCJ 46 PCJ C52 C52 C 0 1 N N N -16.021 3.784 14.566 -19.087 4.161 -0.309 C52 PCJ 47 PCJ C53 C53 C 0 1 N N N -16.462 3.910 13.127 -17.840 3.692 -1.061 C53 PCJ 48 PCJ C54 C54 C 0 1 N N N -17.362 2.757 12.712 -17.081 2.675 -0.207 C54 PCJ 49 PCJ C55 C55 C 0 1 N N N -16.648 1.418 12.773 -15.834 2.206 -0.959 C55 PCJ 50 PCJ C56 C56 C 0 1 N N N -17.466 0.340 12.065 -15.074 1.189 -0.105 C56 PCJ 51 PCJ C57 C57 C 0 1 N N N -16.829 -1.029 12.210 -13.828 0.720 -0.857 C57 PCJ 52 PCJ C58 C58 C 0 1 N N N -17.687 -2.086 11.537 -13.068 -0.296 -0.003 C58 PCJ 53 PCJ C59 C59 C 0 1 N N N -17.267 -3.501 11.934 -11.821 -0.765 -0.756 C59 PCJ 54 PCJ C60 C60 C 0 1 N N N -17.962 -4.540 11.075 -11.062 -1.782 0.099 C60 PCJ 55 PCJ C61 C61 C 0 1 N N N -17.591 -4.361 9.600 -9.815 -2.251 -0.654 C61 PCJ 56 PCJ C62 C62 C 0 1 N N N -18.096 -5.522 8.752 -9.056 -3.268 0.201 C62 PCJ 57 PCJ C63 C63 C 0 1 N N N -17.096 -6.663 8.738 -7.809 -3.737 -0.552 C63 PCJ 58 PCJ C64 C64 C 0 1 N N N -15.881 -6.268 7.946 -7.050 -4.754 0.303 C64 PCJ 59 PCJ C65 C65 C 0 1 N N N -15.080 -7.476 7.530 -5.803 -5.222 -0.450 C65 PCJ 60 PCJ C66 C66 C 0 1 N N N -14.449 -8.144 8.701 -5.055 -6.224 0.392 C66 PCJ 61 PCJ O67 O67 O 0 1 N N N -14.447 -7.594 9.790 -5.478 -6.533 1.486 O67 PCJ 62 PCJ H511 1H51 H 0 0 N N N -14.900 4.781 16.102 -20.142 4.713 -2.103 H511 PCJ 63 PCJ H512 2H51 H 0 0 N N N -14.179 4.882 14.460 -20.734 5.511 -0.627 H512 PCJ 64 PCJ H513 3H51 H 0 0 N N N -15.622 5.871 14.870 -19.202 6.033 -1.368 H513 PCJ 65 PCJ H521 1H52 H 0 0 N N N -15.469 2.838 14.671 -18.790 4.626 0.632 H521 PCJ 66 PCJ H522 2H52 H 0 0 N N N -16.929 3.823 15.186 -19.731 3.305 -0.104 H522 PCJ 67 PCJ H531 1H53 H 0 0 N N N -17.017 4.852 13.009 -18.136 3.227 -2.001 H531 PCJ 68 PCJ H532 2H53 H 0 0 N N N -15.566 3.894 12.490 -17.196 4.547 -1.266 H532 PCJ 69 PCJ H541 1H54 H 0 0 N N N -18.225 2.724 13.393 -16.784 3.140 0.734 H541 PCJ 70 PCJ H542 2H54 H 0 0 N N N -17.672 2.928 11.670 -17.725 1.820 -0.002 H542 PCJ 71 PCJ H551 1H55 H 0 0 N N N -15.669 1.509 12.279 -16.130 1.741 -1.900 H551 PCJ 72 PCJ H552 2H55 H 0 0 N N N -16.520 1.132 13.827 -15.190 3.062 -1.164 H552 PCJ 73 PCJ H561 1H56 H 0 0 N N N -18.472 0.311 12.508 -14.778 1.654 0.836 H561 PCJ 74 PCJ H562 2H56 H 0 0 N N N -17.511 0.588 10.994 -15.718 0.334 0.100 H562 PCJ 75 PCJ H571 1H57 H 0 0 N N N -15.835 -1.017 11.739 -14.124 0.256 -1.798 H571 PCJ 76 PCJ H572 2H57 H 0 0 N N N -16.739 -1.270 13.280 -13.184 1.576 -1.062 H572 PCJ 77 PCJ H581 1H58 H 0 0 N N N -18.734 -1.933 11.837 -12.772 0.168 0.937 H581 PCJ 78 PCJ H582 2H58 H 0 0 N N N -17.562 -1.985 10.449 -13.712 -1.152 0.202 H582 PCJ 79 PCJ H591 1H59 H 0 0 N N N -16.179 -3.600 11.803 -12.118 -1.230 -1.696 H591 PCJ 80 PCJ H592 2H59 H 0 0 N N N -17.551 -3.668 12.983 -11.177 0.090 -0.960 H592 PCJ 81 PCJ H601 1H60 H 0 0 N N N -17.652 -5.543 11.404 -10.766 -1.317 1.039 H601 PCJ 82 PCJ H602 2H60 H 0 0 N N N -19.050 -4.418 11.183 -11.706 -2.638 0.304 H602 PCJ 83 PCJ H611 1H61 H 0 0 N N N -18.044 -3.429 9.231 -10.112 -2.716 -1.594 H611 PCJ 84 PCJ H612 2H61 H 0 0 N N N -16.494 -4.326 9.521 -9.171 -1.396 -0.858 H612 PCJ 85 PCJ H621 1H62 H 0 0 N N N -19.046 -5.885 9.172 -8.759 -2.803 1.141 H621 PCJ 86 PCJ H622 2H62 H 0 0 N N N -18.237 -5.167 7.720 -9.700 -4.123 0.406 H622 PCJ 87 PCJ H631 1H63 H 0 0 N N N -16.797 -6.898 9.770 -8.106 -4.202 -1.492 H631 PCJ 88 PCJ H632 2H63 H 0 0 N N N -17.560 -7.546 8.274 -7.165 -2.881 -0.756 H632 PCJ 89 PCJ H641 1H64 H 0 0 N N N -16.205 -5.728 7.044 -6.753 -4.289 1.243 H641 PCJ 90 PCJ H642 2H64 H 0 0 N N N -15.246 -5.631 8.579 -7.694 -5.609 0.508 H642 PCJ 91 PCJ H651 1H65 H 0 0 N N N -15.751 -8.192 7.033 -6.099 -5.687 -1.390 H651 PCJ 92 PCJ H652 2H65 H 0 0 N N N -14.282 -7.144 6.850 -5.159 -4.367 -0.654 H652 PCJ 93 PCJ HN HN H 0 1 N N N -13.580 -9.849 9.304 -3.579 -6.530 -0.946 HN PCJ 94 PCJ HA HA H 0 1 N N N -14.679 -9.492 6.623 -3.278 -7.479 1.799 HA PCJ 95 PCJ H1 1H H 0 1 N N N -12.073 -8.969 7.044 -4.853 -9.120 0.731 H1 PCJ 96 PCJ H2A 2H H 0 1 N N N -12.133 -10.773 6.477 -3.301 -9.853 1.202 H2A PCJ 97 PCJ HO HO H 0 1 N N N -12.574 -8.488 5.261 -3.913 -10.425 -1.035 HO PCJ 98 PCJ HB1 1HB H 0 1 N N N -14.505 -11.795 6.213 -1.630 -7.939 -0.727 HB1 PCJ 99 PCJ HB2 2HB H 0 1 N N N -13.549 -12.029 7.765 -1.190 -8.541 0.889 HB2 PCJ 100 PCJ H11 1H1 H 0 1 N N N -14.336 -12.901 9.595 1.208 -7.166 0.748 H11 PCJ 101 PCJ H12 2H1 H 0 1 N N N -15.034 -11.418 10.365 0.768 -6.564 -0.869 H12 PCJ 102 PCJ H2 H2 H 0 1 N N N -17.167 -12.564 10.670 1.497 -4.833 1.537 H2 PCJ 103 PCJ H31 1H3 H 0 1 N N N -17.427 -14.101 8.950 3.404 -6.094 0.495 H31 PCJ 104 PCJ H32 2H3 H 0 1 N N N -15.733 -14.721 9.117 2.996 -5.350 -1.069 H32 PCJ 105 PCJ H251 1H25 H 0 0 N N N -20.117 -16.571 10.197 5.886 -2.686 1.469 H251 PCJ 106 PCJ H252 2H25 H 0 0 N N N -19.104 -16.365 11.698 5.479 -1.941 -0.095 H252 PCJ 107 PCJ H241 1H24 H 0 0 N N N -18.994 -18.582 11.829 7.312 -3.213 -1.177 H241 PCJ 108 PCJ H242 2H24 H 0 0 N N N -17.988 -18.539 10.318 7.719 -3.957 0.387 H242 PCJ 109 PCJ H231 1H23 H 0 0 N N N -20.673 -18.309 9.484 8.184 -1.713 1.334 H231 PCJ 110 PCJ H232 2H23 H 0 0 N N N -20.636 -19.612 10.743 7.776 -0.969 -0.231 H232 PCJ 111 PCJ H221 1H22 H 0 0 N N N -18.761 -19.455 8.343 9.609 -2.241 -1.313 H221 PCJ 112 PCJ H222 2H22 H 0 0 N N N -20.268 -20.459 8.429 10.017 -2.985 0.252 H222 PCJ 113 PCJ H211 1H21 H 0 0 N N N -19.389 -21.782 10.198 10.481 -0.740 1.198 H211 PCJ 114 PCJ H212 2H21 H 0 0 N N N -17.981 -20.660 10.412 10.074 0.004 -0.367 H212 PCJ 115 PCJ H201 1H20 H 0 0 N N N -16.947 -22.264 9.190 11.907 -1.268 -1.449 H201 PCJ 116 PCJ H202 2H20 H 0 0 N N N -17.663 -21.280 7.830 12.314 -2.012 0.116 H202 PCJ 117 PCJ H191 1H19 H 0 0 N N N -19.191 -22.875 7.294 12.778 0.232 1.062 H191 PCJ 118 PCJ H192 2H19 H 0 0 N N N -19.299 -23.503 8.976 12.371 0.976 -0.502 H192 PCJ 119 PCJ H181 1H18 H 0 0 N N N -17.052 -24.505 8.750 14.204 -0.295 -1.584 H181 PCJ 120 PCJ H182 2H18 H 0 0 N N N -16.970 -23.880 7.042 14.611 -1.039 -0.020 H182 PCJ 121 PCJ H171 1H17 H 0 0 N N N -18.642 -25.340 6.304 15.076 1.205 0.927 H171 PCJ 122 PCJ H172 2H17 H 0 0 N N N -19.172 -25.716 8.001 14.668 1.949 -0.638 H172 PCJ 123 PCJ H161 1H16 H 0 0 N N N -16.978 -26.837 8.386 16.501 0.677 -1.720 H161 PCJ 124 PCJ H162 2H16 H 0 0 N N N -16.577 -26.567 6.643 16.909 -0.067 -0.155 H162 PCJ 125 PCJ H151 1H15 H 0 0 N N N -18.175 -28.071 5.898 17.373 2.178 0.791 H151 PCJ 126 PCJ H152 2H15 H 0 0 N N N -19.151 -27.929 7.431 16.966 2.922 -0.774 H152 PCJ 127 PCJ H141 1H14 H 0 0 N N N -18.170 -30.103 7.416 18.799 1.650 -1.856 H141 PCJ 128 PCJ H142 2H14 H 0 0 N N N -17.249 -29.084 8.609 19.206 0.906 -0.291 H142 PCJ 129 PCJ H131 1H13 H 0 0 N N N -15.456 -28.772 7.031 19.670 3.150 0.655 H131 PCJ 130 PCJ H132 2H13 H 0 0 N N N -16.390 -29.665 5.754 19.263 3.894 -0.910 H132 PCJ 131 PCJ H121 1H12 H 0 0 N N N -14.694 -31.109 6.686 21.096 2.623 -1.992 H121 PCJ 132 PCJ H122 2H12 H 0 0 N N N -16.370 -31.657 7.208 21.504 1.878 -0.427 H122 PCJ 133 PCJ H111 1H11 H 0 0 N N N -14.045 -30.903 8.808 22.985 3.808 -0.907 H111 PCJ 134 PCJ H112 2H11 H 0 0 N N N -15.535 -30.005 9.256 21.560 4.867 -1.045 H112 PCJ 135 PCJ H113 3H11 H 0 0 N N N -15.536 -31.801 9.252 21.968 4.123 0.520 H113 PCJ 136 PCJ H451 1H45 H 0 0 N N N -16.758 -12.812 14.832 -0.688 -1.707 -0.530 H451 PCJ 137 PCJ H452 2H45 H 0 0 N N N -15.040 -12.697 14.253 0.835 -1.439 -1.411 H452 PCJ 138 PCJ H441 1H44 H 0 0 N N N -15.436 -14.743 15.572 1.710 -0.126 0.502 H441 PCJ 139 PCJ H442 2H44 H 0 0 N N N -14.998 -15.104 13.860 0.187 -0.394 1.383 H442 PCJ 140 PCJ H431 1H43 H 0 0 N N N -17.431 -15.341 13.338 -1.060 0.761 -0.422 H431 PCJ 141 PCJ H432 2H43 H 0 0 N N N -17.782 -15.125 15.103 0.463 1.029 -1.303 H432 PCJ 142 PCJ H421 1H42 H 0 0 N N N -17.781 -17.496 14.554 1.338 2.342 0.610 H421 PCJ 143 PCJ H422 2H42 H 0 0 N N N -16.349 -17.099 15.584 -0.185 2.074 1.491 H422 PCJ 144 PCJ H411 1H41 H 0 0 N N N -14.948 -16.985 13.561 -1.432 3.229 -0.315 H411 PCJ 145 PCJ H412 2H41 H 0 0 N N N -16.385 -17.451 12.565 0.091 3.497 -1.195 H412 PCJ 146 PCJ H401 1H40 H 0 0 N N N -16.314 -19.363 14.581 0.966 4.810 0.717 H401 PCJ 147 PCJ H402 2H40 H 0 0 N N N -14.571 -19.094 14.149 -0.557 4.542 1.598 H402 PCJ 148 PCJ H391 1H39 H 0 0 N N N -15.687 -19.197 11.683 -1.804 5.697 -0.207 H391 PCJ 149 PCJ H392 2H39 H 0 0 N N N -16.778 -20.314 12.591 -0.281 5.965 -1.088 H392 PCJ 150 PCJ H381 1H38 H 0 0 N N N -14.663 -21.407 13.498 0.594 7.279 0.825 H381 PCJ 151 PCJ H382 2H38 H 0 0 N N N -13.774 -20.459 12.228 -0.929 7.010 1.706 H382 PCJ 152 PCJ H371 1H37 H 0 0 N N N -14.817 -21.597 10.478 -2.176 8.166 -0.099 H371 PCJ 153 PCJ H372 2H37 H 0 0 N N N -16.133 -22.220 11.545 -0.653 8.434 -0.980 H372 PCJ 154 PCJ H361 1H36 H 0 0 N N N -14.326 -23.504 12.803 0.222 9.747 0.933 H361 PCJ 155 PCJ H362 2H36 H 0 0 N N N -13.215 -23.067 11.437 -1.301 9.479 1.814 H362 PCJ 156 PCJ H351 1H35 H 0 0 N N N -14.793 -24.137 9.858 -2.548 10.634 0.008 H351 PCJ 157 PCJ H352 2H35 H 0 0 N N N -15.803 -24.655 11.275 -1.025 10.902 -0.873 H352 PCJ 158 PCJ H341 1H34 H 0 0 N N N -13.893 -25.929 12.158 -0.150 12.215 1.040 H341 PCJ 159 PCJ H342 2H34 H 0 0 N N N -12.916 -25.440 10.715 -1.673 11.947 1.921 H342 PCJ 160 PCJ H331 1H33 H 0 0 N N N -14.713 -26.500 9.280 -2.921 13.102 0.116 H331 PCJ 161 PCJ H332 2H33 H 0 0 N N N -15.400 -27.187 10.815 -1.397 13.370 -0.765 H332 PCJ 162 PCJ H321 1H32 H 0 0 N N N -12.565 -27.614 9.812 -0.522 14.683 1.148 H321 PCJ 163 PCJ H322 2H32 H 0 0 N N N -13.978 -28.775 9.619 -2.045 14.415 2.029 H322 PCJ 164 PCJ H311 1H31 H 0 0 N N N -13.112 -29.724 11.458 -2.040 16.630 0.914 H311 PCJ 165 PCJ H312 2H31 H 0 0 N N N -12.234 -28.238 11.955 -1.769 15.839 -0.657 H312 PCJ 166 PCJ H313 3H31 H 0 0 N N N -13.991 -28.398 12.293 -3.293 15.571 0.224 H313 PCJ 167 # 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 PCJ CB CA SING N N 1 PCJ CB SG SING N N 2 PCJ CB HB1 SING N N 3 PCJ CB HB2 SING N N 4 PCJ SG C1 SING N N 5 PCJ C CA SING N N 6 PCJ C O SING N N 7 PCJ C H1 SING N N 8 PCJ C H2A SING N N 9 PCJ O HO SING N N 10 PCJ N C66 SING N N 11 PCJ N CA SING N N 12 PCJ N HN SING N N 13 PCJ CA HA SING N N 14 PCJ C1 C2 SING N N 15 PCJ C1 H11 SING N N 16 PCJ C1 H12 SING N N 17 PCJ C2 C3 SING N N 18 PCJ C2 O2 SING N N 19 PCJ C2 H2 SING N N 20 PCJ O2 C46 SING N N 21 PCJ C3 O3 SING N N 22 PCJ C3 H31 SING N N 23 PCJ C3 H32 SING N N 24 PCJ O3 C26 SING N N 25 PCJ C11 C12 SING N N 26 PCJ C11 H111 SING N N 27 PCJ C11 H112 SING N N 28 PCJ C11 H113 SING N N 29 PCJ C12 C13 SING N N 30 PCJ C12 H121 SING N N 31 PCJ C12 H122 SING N N 32 PCJ C13 C14 SING N N 33 PCJ C13 H131 SING N N 34 PCJ C13 H132 SING N N 35 PCJ C14 C15 SING N N 36 PCJ C14 H141 SING N N 37 PCJ C14 H142 SING N N 38 PCJ C15 C16 SING N N 39 PCJ C15 H151 SING N N 40 PCJ C15 H152 SING N N 41 PCJ C16 C17 SING N N 42 PCJ C16 H161 SING N N 43 PCJ C16 H162 SING N N 44 PCJ C17 C18 SING N N 45 PCJ C17 H171 SING N N 46 PCJ C17 H172 SING N N 47 PCJ C18 C19 SING N N 48 PCJ C18 H181 SING N N 49 PCJ C18 H182 SING N N 50 PCJ C19 C20 SING N N 51 PCJ C19 H191 SING N N 52 PCJ C19 H192 SING N N 53 PCJ C20 C21 SING N N 54 PCJ C20 H201 SING N N 55 PCJ C20 H202 SING N N 56 PCJ C21 C22 SING N N 57 PCJ C21 H211 SING N N 58 PCJ C21 H212 SING N N 59 PCJ C22 C23 SING N N 60 PCJ C22 H221 SING N N 61 PCJ C22 H222 SING N N 62 PCJ C23 C24 SING N N 63 PCJ C23 H231 SING N N 64 PCJ C23 H232 SING N N 65 PCJ C24 C25 SING N N 66 PCJ C24 H241 SING N N 67 PCJ C24 H242 SING N N 68 PCJ C25 C26 SING N N 69 PCJ C25 H251 SING N N 70 PCJ C25 H252 SING N N 71 PCJ C26 O28 DOUB N N 72 PCJ C31 C32 SING N N 73 PCJ C31 H311 SING N N 74 PCJ C31 H312 SING N N 75 PCJ C31 H313 SING N N 76 PCJ C32 C33 SING N N 77 PCJ C32 H321 SING N N 78 PCJ C32 H322 SING N N 79 PCJ C33 C34 SING N N 80 PCJ C33 H331 SING N N 81 PCJ C33 H332 SING N N 82 PCJ C34 C35 SING N N 83 PCJ C34 H341 SING N N 84 PCJ C34 H342 SING N N 85 PCJ C35 C36 SING N N 86 PCJ C35 H351 SING N N 87 PCJ C35 H352 SING N N 88 PCJ C36 C37 SING N N 89 PCJ C36 H361 SING N N 90 PCJ C36 H362 SING N N 91 PCJ C37 C38 SING N N 92 PCJ C37 H371 SING N N 93 PCJ C37 H372 SING N N 94 PCJ C38 C39 SING N N 95 PCJ C38 H381 SING N N 96 PCJ C38 H382 SING N N 97 PCJ C39 C40 SING N N 98 PCJ C39 H391 SING N N 99 PCJ C39 H392 SING N N 100 PCJ C40 C41 SING N N 101 PCJ C40 H401 SING N N 102 PCJ C40 H402 SING N N 103 PCJ C41 C42 SING N N 104 PCJ C41 H411 SING N N 105 PCJ C41 H412 SING N N 106 PCJ C42 C43 SING N N 107 PCJ C42 H421 SING N N 108 PCJ C42 H422 SING N N 109 PCJ C43 C44 SING N N 110 PCJ C43 H431 SING N N 111 PCJ C43 H432 SING N N 112 PCJ C44 C45 SING N N 113 PCJ C44 H441 SING N N 114 PCJ C44 H442 SING N N 115 PCJ C45 C46 SING N N 116 PCJ C45 H451 SING N N 117 PCJ C45 H452 SING N N 118 PCJ C46 O47 DOUB N N 119 PCJ C51 C52 SING N N 120 PCJ C51 H511 SING N N 121 PCJ C51 H512 SING N N 122 PCJ C51 H513 SING N N 123 PCJ C52 C53 SING N N 124 PCJ C52 H521 SING N N 125 PCJ C52 H522 SING N N 126 PCJ C53 C54 SING N N 127 PCJ C53 H531 SING N N 128 PCJ C53 H532 SING N N 129 PCJ C54 C55 SING N N 130 PCJ C54 H541 SING N N 131 PCJ C54 H542 SING N N 132 PCJ C55 C56 SING N N 133 PCJ C55 H551 SING N N 134 PCJ C55 H552 SING N N 135 PCJ C56 C57 SING N N 136 PCJ C56 H561 SING N N 137 PCJ C56 H562 SING N N 138 PCJ C57 C58 SING N N 139 PCJ C57 H571 SING N N 140 PCJ C57 H572 SING N N 141 PCJ C58 C59 SING N N 142 PCJ C58 H581 SING N N 143 PCJ C58 H582 SING N N 144 PCJ C59 C60 SING N N 145 PCJ C59 H591 SING N N 146 PCJ C59 H592 SING N N 147 PCJ C60 C61 SING N N 148 PCJ C60 H601 SING N N 149 PCJ C60 H602 SING N N 150 PCJ C61 C62 SING N N 151 PCJ C61 H611 SING N N 152 PCJ C61 H612 SING N N 153 PCJ C62 C63 SING N N 154 PCJ C62 H621 SING N N 155 PCJ C62 H622 SING N N 156 PCJ C63 C64 SING N N 157 PCJ C63 H631 SING N N 158 PCJ C63 H632 SING N N 159 PCJ C64 C65 SING N N 160 PCJ C64 H641 SING N N 161 PCJ C64 H642 SING N N 162 PCJ C65 C66 SING N N 163 PCJ C65 H651 SING N N 164 PCJ C65 H652 SING N N 165 PCJ C66 O67 DOUB N N 166 # 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 PCJ SMILES ACDLabs 10.04 "O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCCC)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC" PCJ SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" PCJ SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC(=O)N[CH](CO)CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" PCJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" PCJ SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCC(=O)NC(CO)CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC" PCJ InChI InChI 1.03 "InChI=1S/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,56H,4-49H2,1-3H3,(H,55,57)/t50-,51+/m0/s1" PCJ InChIKey InChI 1.03 GBQDHEZHWNJSLG-OKPYTHRESA-N # 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 PCJ "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-{[(2S)-2-(hexadecanoylamino)-3-hydroxypropyl]sulfanyl}propane-1,2-diyl dihexadecanoate" PCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-[(2S)-2-(hexadecanoylamino)-3-hydroxy-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PCJ "Create component" 2007-09-19 RCSB PCJ "Modify descriptor" 2011-06-04 RCSB #