data_CDN # _chem_comp.id CDN _chem_comp.name CARDIOLIPIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C58 H120 O17 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-01-20 _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 1151.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CDN _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 2AD0,1NEK _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 CDN PB2 PB2 P 0 1 N N S 74.409 88.129 73.877 -3.492 -2.435 4.257 PB2 CDN 1 CDN O1 O1 O 0 1 N N N 77.917 88.336 71.445 -0.793 -1.432 1.068 O1 CDN 2 CDN OB5 OB5 O 0 1 N N N 74.211 88.319 75.484 -2.927 -2.540 5.761 OB5 CDN 3 CDN OB2 OB2 O 0 1 N N N 76.030 88.282 73.699 -2.267 -2.525 3.216 OB2 CDN 4 CDN OB3 OB3 O 0 1 N N N 73.719 89.255 73.188 -4.255 -1.030 4.067 OB3 CDN 5 CDN OB4 OB4 O 0 1 N N N 74.048 86.732 73.523 -4.436 -3.547 4.006 OB4 CDN 6 CDN CB2 CB2 C 0 1 N N N 76.507 89.425 73.019 -2.830 -2.427 1.906 CB2 CDN 7 CDN C1 C1 C 0 1 N N S 76.712 89.044 71.547 -1.713 -2.506 0.863 C1 CDN 8 CDN CB3 CB3 C 0 1 N N N 72.910 88.108 75.998 -4.055 -2.454 6.633 CB3 CDN 9 CDN CB4 CB4 C 0 1 N N R 73.021 87.436 77.372 -3.585 -2.548 8.086 CB4 CDN 10 CDN CB6 CB6 C 0 1 N N N 73.618 86.033 77.216 -2.871 -3.883 8.306 CB6 CDN 11 CDN OB8 OB8 O 0 1 N N N 72.607 85.100 77.525 -1.742 -3.969 7.434 OB8 CDN 12 CDN OB9 OB9 O 0 1 N N N 74.265 83.325 77.304 -0.711 -5.295 9.053 OB9 CDN 13 CDN CB7 CB7 C 0 1 N N S 73.098 83.670 77.383 -1.121 -5.231 7.685 CB7 CDN 14 CDN C71 C71 C 0 1 N N N 71.903 82.733 77.346 0.101 -5.387 6.778 C71 CDN 15 CDN C72 C72 C 0 1 N N N 71.939 81.773 78.532 0.766 -6.738 7.048 C72 CDN 16 CDN C73 C73 C 0 1 N N N 70.544 81.611 79.132 1.989 -6.894 6.141 C73 CDN 17 CDN C74 C74 C 0 1 N N N 70.625 80.642 80.316 2.654 -8.245 6.411 C74 CDN 18 CDN C75 C75 C 0 1 N N N 69.251 80.455 80.945 3.877 -8.402 5.504 C75 CDN 19 CDN OB6 OB6 O 0 1 N N N 73.884 88.204 78.178 -2.684 -1.474 8.365 OB6 CDN 20 CDN OB7 OB7 O 0 1 N N N 72.374 87.912 80.075 -2.502 -2.316 10.534 OB7 CDN 21 CDN CB5 CB5 C 0 1 N N R 73.265 88.532 79.533 -2.828 -1.165 9.753 CB5 CDN 22 CDN C51 C51 C 0 1 N N N 73.941 89.757 80.110 -1.886 -0.016 10.120 C51 CDN 23 CDN C52 C52 C 0 1 N N N 73.951 89.691 81.630 -2.040 0.314 11.606 C52 CDN 24 CDN C53 C53 C 0 1 N N N 74.634 90.923 82.177 -1.097 1.462 11.972 C53 CDN 25 CDN C54 C54 C 0 1 N N N 74.646 90.860 83.694 -1.251 1.794 13.458 C54 CDN 26 CDN C55 C55 C 0 1 N N N 75.334 92.100 84.232 -0.309 2.942 13.825 C55 CDN 27 CDN C56 C56 C 0 1 N N N 75.199 92.129 85.744 -0.463 3.273 15.311 C56 CDN 28 CDN C57 C57 C 0 1 N N N 74.991 93.568 86.222 0.478 4.421 15.678 C57 CDN 29 CDN C58 C58 C 0 1 N N N 73.522 93.784 86.569 0.324 4.753 17.163 C58 CDN 30 CDN C59 C59 C 0 1 N N N 73.225 93.236 87.965 1.266 5.901 17.530 C59 CDN 31 CDN C60 C60 C 0 1 N N N 71.754 93.451 88.306 1.112 6.232 19.016 C60 CDN 32 CDN C61 C61 C 0 1 N N N 71.002 92.126 88.204 2.055 7.380 19.383 C61 CDN 33 CDN C62 C62 C 0 1 N N N 69.533 92.339 88.553 1.901 7.712 20.868 C62 CDN 34 CDN C63 C63 C 0 1 N N N 69.256 91.785 89.951 2.843 8.860 21.235 C63 CDN 35 CDN C64 C64 C 0 1 N N N 67.982 90.949 89.933 2.689 9.191 22.721 C64 CDN 36 CDN PA1 PA1 P 0 1 N N R 77.705 92.684 70.433 -1.976 -2.358 -2.956 PA1 CDN 37 CDN OA5 OA5 O 0 1 N N N 78.505 93.633 71.486 -0.852 -2.434 -4.107 OA5 CDN 38 CDN OA2 OA2 O 0 1 N N N 77.491 91.316 71.284 -1.273 -2.475 -1.512 OA2 CDN 39 CDN OA4 OA4 O 0 1 N N N 78.591 92.394 69.277 -2.936 -3.471 -3.129 OA4 CDN 40 CDN OA3 OA3 O 0 1 N N N 76.372 93.292 70.193 -2.757 -0.954 -3.061 OA3 CDN 41 CDN CA2 CA2 C 0 1 N N N 76.811 90.270 70.624 -2.316 -2.401 -0.538 CA2 CDN 42 CDN CA3 CA3 C 0 1 N N N 78.881 94.903 71.009 -1.535 -2.326 -5.358 CA3 CDN 43 CDN CA4 CA4 C 0 1 N N R 79.612 95.640 72.136 -0.519 -2.392 -6.500 CA4 CDN 44 CDN CA6 CA6 C 0 1 N N N 80.101 97.015 71.636 -1.250 -2.276 -7.839 CA6 CDN 45 CDN OA8 OA8 O 0 1 N N N 79.014 97.868 71.347 -1.948 -1.030 -7.894 OA8 CDN 46 CDN OA9 OA9 O 0 1 N N N 80.457 99.822 71.100 -1.635 -1.065 -10.206 OA9 CDN 47 CDN CA7 CA7 C 0 1 N N S 79.435 99.324 71.532 -2.607 -0.982 -9.162 CA7 CDN 48 CDN C31 C31 C 0 1 N N N 78.392 100.060 72.340 -3.378 0.333 -9.286 C31 CDN 49 CDN C32 C32 C 0 1 N N N 78.789 100.066 73.812 -4.082 0.385 -10.643 C32 CDN 50 CDN C33 C33 C 0 1 N N N 77.720 100.780 74.614 -4.853 1.701 -10.767 C33 CDN 51 CDN C34 C34 C 0 1 N N N 78.080 100.778 76.090 -5.558 1.753 -12.124 C34 CDN 52 CDN C35 C35 C 0 1 N N N 76.958 101.473 76.843 -6.329 3.069 -12.248 C35 CDN 53 CDN C36 C36 C 0 1 N N N 77.218 101.503 78.341 -7.034 3.121 -13.605 C36 CDN 54 CDN C37 C37 C 0 1 N N N 76.032 102.198 78.997 -7.805 4.437 -13.729 C37 CDN 55 CDN C38 C38 C 0 1 N N N 76.447 102.842 80.307 -8.510 4.489 -15.086 C38 CDN 56 CDN C39 C39 C 0 1 N N N 75.234 103.522 80.917 -9.281 5.804 -15.210 C39 CDN 57 CDN C40 C40 C 0 1 N N N 75.620 104.179 82.234 -9.986 5.856 -16.567 C40 CDN 58 CDN C41 C41 C 0 1 N N N 74.388 104.856 82.827 -10.757 7.172 -16.691 C41 CDN 59 CDN C42 C42 C 0 1 N N N 74.754 105.557 84.106 -11.461 7.224 -18.048 C42 CDN 60 CDN OA6 OA6 O 0 1 N N N 78.705 95.879 73.190 0.412 -1.316 -6.371 OA6 CDN 61 CDN OA7 OA7 O 0 1 N N N 79.819 94.234 74.521 2.098 -2.922 -6.209 OA7 CDN 62 CDN CA5 CA5 C 0 1 N N S 79.147 95.620 74.289 1.647 -1.772 -6.927 CA5 CDN 63 CDN C11 C11 C 0 1 N N N 77.954 95.957 75.211 2.695 -0.662 -6.820 C11 CDN 64 CDN C12 C12 C 0 1 N N N 78.417 96.192 76.664 4.017 -1.149 -7.415 C12 CDN 65 CDN C13 C13 C 0 1 N N N 77.273 96.354 77.637 5.065 -0.039 -7.308 C13 CDN 66 CDN C14 C14 C 0 1 N N N 77.581 96.720 79.046 6.387 -0.527 -7.903 C14 CDN 67 CDN C15 C15 C 0 1 N N N 76.080 96.860 79.515 7.435 0.583 -7.797 C15 CDN 68 CDN C16 C16 C 0 1 N N N 76.201 97.333 81.046 8.757 0.095 -8.392 C16 CDN 69 CDN C17 C17 C 0 1 N N N 75.109 98.338 81.436 9.805 1.205 -8.285 C17 CDN 70 CDN C18 C18 C 0 1 N N N 75.236 98.807 82.872 11.127 0.718 -8.880 C18 CDN 71 CDN C19 C19 C 0 1 N N N 73.954 99.733 82.829 12.174 1.828 -8.773 C19 CDN 72 CDN C20 C20 C 0 1 N N N 73.625 100.233 84.314 13.497 1.340 -9.368 C20 CDN 73 CDN C21 C21 C 0 1 N N N 74.907 100.946 84.693 14.544 2.450 -9.261 C21 CDN 74 CDN C22 C22 C 0 1 N N N 74.573 101.511 86.029 15.867 1.963 -9.857 C22 CDN 75 CDN C23 C23 C 0 1 N N N 75.703 102.394 86.460 16.914 3.073 -9.750 C23 CDN 76 CDN C24 C24 C 0 1 N N N 75.359 102.818 87.939 18.237 2.586 -10.345 C24 CDN 77 CDN HO11 1HO1 H 0 0 N N N 78.043 88.100 70.533 -1.296 -0.611 0.971 HO11 CDN 78 CDN HB31 1HB3 H 0 0 N N N 73.834 89.144 72.251 -3.606 -0.334 4.239 HB31 CDN 79 CDN HB21 1HB2 H 0 0 N N N 75.844 90.312 73.147 -3.532 -3.246 1.750 HB21 CDN 80 CDN HB22 2HB2 H 0 0 N N N 77.423 89.855 73.486 -3.354 -1.476 1.806 HB22 CDN 81 CDN HC11 1HC1 H 0 0 N N N 75.830 88.441 71.227 -1.190 -3.457 0.963 HC11 CDN 82 CDN HB32 2HB3 H 0 0 N N N 72.308 89.046 76.031 -4.742 -3.273 6.420 HB32 CDN 83 CDN HB33 3HB3 H 0 0 N N N 72.263 87.533 75.294 -4.564 -1.503 6.477 HB33 CDN 84 CDN HB41 1HB4 H 0 0 N N N 72.009 87.362 77.835 -4.446 -2.482 8.752 HB41 CDN 85 CDN HB61 1HB6 H 0 0 N N N 74.071 85.864 76.211 -2.536 -3.949 9.341 HB61 CDN 86 CDN HB62 2HB6 H 0 0 N N N 74.542 85.885 77.821 -3.558 -4.702 8.093 HB62 CDN 87 CDN HB91 1HB9 H 0 0 N N N 74.572 82.430 77.215 -0.085 -4.571 9.192 HB91 CDN 88 CDN HB71 1HB7 H 0 0 N N N 74.173 83.375 77.352 -1.830 -6.032 7.480 HB71 CDN 89 CDN H711 1H71 H 0 0 N N N 70.939 83.291 77.294 -0.211 -5.337 5.735 H711 CDN 90 CDN H712 2H71 H 0 0 N N N 71.832 82.189 76.374 0.810 -4.585 6.984 H712 CDN 91 CDN H721 1H72 H 0 0 N N N 72.388 80.790 78.256 1.079 -6.787 8.091 H721 CDN 92 CDN H722 2H72 H 0 0 N N N 72.685 82.088 79.297 0.057 -7.540 6.843 H722 CDN 93 CDN H731 1H73 H 0 0 N N N 70.084 82.587 79.411 1.676 -6.845 5.098 H731 CDN 94 CDN H732 2H73 H 0 0 N N N 69.788 81.295 78.374 2.698 -6.092 6.346 H732 CDN 95 CDN H741 1H74 H 0 0 N N N 71.084 79.668 80.024 2.967 -8.295 7.454 H741 CDN 96 CDN H742 2H74 H 0 0 N N N 71.384 80.965 81.065 1.945 -9.047 6.206 H742 CDN 97 CDN H751 1H75 H 0 0 N N N 69.310 79.749 81.806 4.351 -9.364 5.696 H751 CDN 98 CDN H752 2H75 H 0 0 N N N 68.791 81.428 81.236 3.564 -8.352 4.461 H752 CDN 99 CDN H753 3H75 H 0 0 N N N 68.491 80.131 80.195 4.586 -7.600 5.709 H753 CDN 100 CDN HB7O OHB7 H 0 0 N N N 71.988 88.116 80.918 -1.586 -2.544 10.326 HB7O CDN 101 CDN HB51 1HB5 H 0 0 N N N 72.424 87.938 79.962 -3.857 -0.868 9.954 HB51 CDN 102 CDN H511 1H51 H 0 0 N N N 74.965 89.900 79.693 -2.134 0.861 9.524 H511 CDN 103 CDN H512 2H51 H 0 0 N N N 73.477 90.700 79.738 -0.856 -0.313 9.918 H512 CDN 104 CDN H521 1H52 H 0 0 N N N 72.929 89.550 82.054 -1.791 -0.563 12.201 H521 CDN 105 CDN H522 2H52 H 0 0 N N N 74.410 88.748 82.009 -3.069 0.610 11.807 H522 CDN 106 CDN H531 1H53 H 0 0 N N N 75.655 91.063 81.752 -1.346 2.341 11.377 H531 CDN 107 CDN H532 2H53 H 0 0 N N N 74.173 91.864 81.797 -0.068 1.166 11.771 H532 CDN 108 CDN H541 1H54 H 0 0 N N N 73.625 90.720 84.121 -1.003 0.915 14.054 H541 CDN 109 CDN H542 2H54 H 0 0 N N N 75.105 89.918 84.076 -2.281 2.090 13.660 H542 CDN 110 CDN H551 1H55 H 0 0 N N N 76.396 92.172 83.900 -0.558 3.820 13.229 H551 CDN 111 CDN H552 2H55 H 0 0 N N N 74.956 93.034 83.755 0.719 2.646 13.624 H552 CDN 112 CDN H561 1H56 H 0 0 N N N 74.393 91.447 86.105 -0.215 2.395 15.906 H561 CDN 113 CDN H562 2H56 H 0 0 N N N 76.064 91.640 86.250 -1.493 3.569 15.512 H562 CDN 114 CDN H571 1H57 H 0 0 N N N 75.666 93.831 87.069 0.230 5.300 15.082 H571 CDN 115 CDN H572 2H57 H 0 0 N N N 75.362 94.314 85.482 1.508 4.125 15.476 H572 CDN 116 CDN H581 1H58 H 0 0 N N N 73.222 94.853 86.468 0.573 3.874 17.759 H581 CDN 117 CDN H582 2H58 H 0 0 N N N 72.843 93.350 85.797 -0.704 5.049 17.365 H582 CDN 118 CDN H591 1H59 H 0 0 N N N 73.526 92.167 88.067 1.018 6.779 16.934 H591 CDN 119 CDN H592 2H59 H 0 0 N N N 73.901 93.670 88.737 2.296 5.605 17.329 H592 CDN 120 CDN H601 1H60 H 0 0 N N N 71.620 93.933 89.302 1.361 5.354 19.612 H601 CDN 121 CDN H602 2H60 H 0 0 N N N 71.289 94.246 87.677 0.083 6.528 19.217 H602 CDN 122 CDN H611 1H61 H 0 0 N N N 71.130 91.646 87.205 1.806 8.259 18.787 H611 CDN 123 CDN H612 2H61 H 0 0 N N N 71.470 91.328 88.827 3.084 7.084 19.181 H612 CDN 124 CDN H621 1H62 H 0 0 N N N 69.226 93.406 88.454 2.149 6.833 21.464 H621 CDN 125 CDN H622 2H62 H 0 0 N N N 68.850 91.906 87.785 0.871 8.008 21.070 H622 CDN 126 CDN H631 1H63 H 0 0 N N N 70.125 91.215 90.355 2.594 9.738 20.640 H631 CDN 127 CDN H632 2H63 H 0 0 N N N 69.217 92.590 90.720 3.872 8.564 21.034 H632 CDN 128 CDN H641 1H64 H 0 0 N N N 67.780 90.545 90.952 3.360 10.009 22.982 H641 CDN 129 CDN H642 2H64 H 0 0 N N N 67.113 91.518 89.528 1.660 9.487 22.922 H642 CDN 130 CDN H643 3H64 H 0 0 N N N 68.020 90.143 89.163 2.937 8.313 23.317 H643 CDN 131 CDN HA3O OHA3 H 0 0 N N N 75.905 92.738 69.578 -2.097 -0.257 -2.943 HA3O CDN 132 CDN HA21 1HA2 H 0 0 N N N 77.280 90.019 69.644 -3.018 -3.220 -0.694 HA21 CDN 133 CDN HA22 2HA2 H 0 0 N N N 75.812 90.592 70.248 -2.840 -1.450 -0.638 HA22 CDN 134 CDN HA31 1HA3 H 0 0 N N N 79.480 94.849 70.070 -2.246 -3.146 -5.456 HA31 CDN 135 CDN HA32 2HA3 H 0 0 N N N 78.018 95.482 70.604 -2.068 -1.376 -5.400 HA32 CDN 136 CDN HA41 1HA4 H 0 0 N N N 80.474 95.017 72.471 0.013 -3.342 -6.458 HA41 CDN 137 CDN HA61 1HA6 H 0 0 N N N 80.810 97.484 72.356 -0.526 -2.322 -8.653 HA61 CDN 138 CDN HA62 2HA6 H 0 0 N N N 80.786 96.913 70.762 -1.961 -3.096 -7.938 HA62 CDN 139 CDN HA91 1HA9 H 0 0 N N N 80.718 100.727 71.215 -1.043 -0.308 -10.098 HA91 CDN 140 CDN HA71 1HA7 H 0 0 N N N 80.370 99.747 71.097 -3.300 -1.818 -9.243 HA71 CDN 141 CDN H311 1H31 H 0 0 N N N 78.209 101.088 71.950 -4.118 0.397 -8.489 H311 CDN 142 CDN H312 2H31 H 0 0 N N N 77.369 99.643 72.183 -2.684 1.170 -9.204 H312 CDN 143 CDN H321 1H32 H 0 0 N N N 78.994 99.040 74.199 -3.341 0.322 -11.440 H321 CDN 144 CDN H322 2H32 H 0 0 N N N 79.802 100.501 73.975 -4.776 -0.451 -10.724 H322 CDN 145 CDN H331 1H33 H 0 0 N N N 77.532 101.810 74.232 -5.594 1.764 -9.970 H331 CDN 146 CDN H332 2H33 H 0 0 N N N 76.707 100.350 74.432 -4.160 2.538 -10.685 H332 CDN 147 CDN H341 1H34 H 0 0 N N N 78.295 99.756 76.481 -4.817 1.690 -12.921 H341 CDN 148 CDN H342 2H34 H 0 0 N N N 79.080 101.227 76.292 -6.252 0.916 -12.205 H342 CDN 149 CDN H351 1H35 H 0 0 N N N 76.773 102.497 76.442 -7.070 3.132 -11.451 H351 CDN 150 CDN H352 2H35 H 0 0 N N N 75.968 101.014 76.611 -5.635 3.906 -12.166 H352 CDN 151 CDN H361 1H36 H 0 0 N N N 77.420 100.492 78.767 -6.293 3.057 -14.402 H361 CDN 152 CDN H362 2H36 H 0 0 N N N 78.195 101.970 78.603 -7.728 2.284 -13.686 H362 CDN 153 CDN H371 1H37 H 0 0 N N N 75.550 102.932 78.309 -8.546 4.500 -12.932 H371 CDN 154 CDN H372 2H37 H 0 0 N N N 75.169 101.504 79.131 -7.111 5.273 -13.648 H372 CDN 155 CDN H381 1H38 H 0 0 N N N 76.927 102.118 81.005 -7.769 4.425 -15.883 H381 CDN 156 CDN H382 2H38 H 0 0 N N N 77.311 103.536 80.187 -9.204 3.652 -15.167 H382 CDN 157 CDN H391 1H39 H 0 0 N N N 74.758 104.243 80.211 -10.022 5.868 -14.413 H391 CDN 158 CDN H392 2H39 H 0 0 N N N 74.374 102.821 81.034 -8.587 6.641 -15.129 H392 CDN 159 CDN H401 1H40 H 0 0 N N N 76.094 103.462 82.944 -9.245 5.793 -17.364 H401 CDN 160 CDN H402 2H40 H 0 0 N N N 76.479 104.880 82.123 -10.679 5.020 -16.649 H402 CDN 161 CDN H411 1H41 H 0 0 N N N 73.897 105.543 82.099 -11.498 7.236 -15.894 H411 CDN 162 CDN H412 2H41 H 0 0 N N N 73.544 104.140 82.968 -10.063 8.009 -16.610 H412 CDN 163 CDN H421 1H42 H 0 0 N N N 73.853 106.051 84.539 -12.011 8.161 -18.137 H421 CDN 164 CDN H422 2H42 H 0 0 N N N 75.244 104.869 84.834 -10.720 7.161 -18.845 H422 CDN 165 CDN H423 3H42 H 0 0 N N N 75.597 106.272 83.964 -12.155 6.387 -18.130 H423 CDN 166 CDN HA7O OHA7 H 0 0 N N N 80.165 94.031 75.382 2.215 -2.649 -5.289 HA7O CDN 167 CDN HA51 1HA5 H 0 0 N N N 80.065 96.216 74.498 1.500 -2.032 -7.975 HA51 CDN 168 CDN H111 1H11 H 0 0 N N N 77.368 96.823 74.822 2.351 0.215 -7.368 H111 CDN 169 CDN H112 2H11 H 0 0 N N N 77.160 95.175 75.155 2.842 -0.401 -5.772 H112 CDN 170 CDN H121 1H12 H 0 0 N N N 79.107 95.381 76.995 4.361 -2.027 -6.867 H121 CDN 171 CDN H122 2H12 H 0 0 N N N 79.112 97.061 76.722 3.870 -1.410 -8.463 H122 CDN 172 CDN H131 1H13 H 0 0 N N N 76.547 97.092 77.222 4.721 0.838 -7.856 H131 CDN 173 CDN H132 2H13 H 0 0 N N N 76.659 95.422 77.631 5.212 0.221 -6.260 H132 CDN 174 CDN H141 1H14 H 0 0 N N N 78.237 96.028 79.624 6.731 -1.404 -7.356 H141 CDN 175 CDN H142 2H14 H 0 0 N N N 78.255 97.592 79.214 6.240 -0.787 -8.952 H142 CDN 176 CDN H151 1H15 H 0 0 N N N 75.458 97.528 78.874 7.091 1.460 -8.344 H151 CDN 177 CDN H152 2H15 H 0 0 N N N 75.463 95.943 79.363 7.582 0.843 -6.748 H152 CDN 178 CDN H161 1H16 H 0 0 N N N 76.207 96.458 81.737 9.101 -0.782 -7.844 H161 CDN 179 CDN H162 2H16 H 0 0 N N N 77.216 97.739 81.262 8.610 -0.165 -9.440 H162 CDN 180 CDN H171 1H17 H 0 0 N N N 75.090 99.202 80.732 9.461 2.083 -8.833 H171 CDN 181 CDN H172 2H17 H 0 0 N N N 74.093 97.923 81.238 9.952 1.466 -7.237 H172 CDN 182 CDN H181 1H18 H 0 0 N N N 75.292 98.031 83.670 11.470 -0.159 -8.332 H181 CDN 183 CDN H182 2H18 H 0 0 N N N 76.201 99.267 83.186 10.980 0.457 -9.928 H182 CDN 184 CDN H191 1H19 H 0 0 N N N 74.064 100.578 82.110 11.831 2.705 -9.321 H191 CDN 185 CDN H192 2H19 H 0 0 N N N 73.083 99.231 82.346 12.322 2.088 -7.725 H192 CDN 186 CDN H201 1H20 H 0 0 N N N 72.696 100.843 84.413 13.840 0.463 -8.820 H201 CDN 187 CDN H202 2H20 H 0 0 N N N 73.300 99.434 85.021 13.349 1.080 -10.416 H202 CDN 188 CDN H211 1H21 H 0 0 N N N 75.823 100.311 84.666 14.201 3.328 -9.809 H211 CDN 189 CDN H212 2H21 H 0 0 N N N 75.270 101.689 83.945 14.692 2.711 -8.213 H212 CDN 190 CDN H221 1H22 H 0 0 N N N 73.589 102.035 86.040 16.210 1.085 -9.309 H221 CDN 191 CDN H222 2H22 H 0 0 N N N 74.332 100.723 86.780 15.719 1.702 -10.905 H222 CDN 192 CDN H231 1H23 H 0 0 N N N 76.708 101.924 86.349 16.571 3.951 -10.297 H231 CDN 193 CDN H232 2H23 H 0 0 N N N 75.886 103.255 85.776 17.062 3.334 -8.701 H232 CDN 194 CDN H241 1H24 H 0 0 N N N 76.200 103.475 88.259 18.983 3.376 -10.269 H241 CDN 195 CDN H242 2H24 H 0 0 N N N 74.353 103.287 88.049 18.580 1.708 -9.797 H242 CDN 196 CDN H243 3H24 H 0 0 N N N 75.175 101.956 88.622 18.089 2.325 -11.393 H243 CDN 197 # 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 CDN PB2 OB5 SING N N 1 CDN PB2 OB2 SING N N 2 CDN PB2 OB3 SING N N 3 CDN PB2 OB4 DOUB N N 4 CDN O1 C1 SING N N 5 CDN O1 HO11 SING N N 6 CDN OB5 CB3 SING N N 7 CDN OB2 CB2 SING N N 8 CDN OB3 HB31 SING N N 9 CDN CB2 C1 SING N N 10 CDN CB2 HB21 SING N N 11 CDN CB2 HB22 SING N N 12 CDN C1 CA2 SING N N 13 CDN C1 HC11 SING N N 14 CDN CB3 CB4 SING N N 15 CDN CB3 HB32 SING N N 16 CDN CB3 HB33 SING N N 17 CDN CB4 CB6 SING N N 18 CDN CB4 OB6 SING N N 19 CDN CB4 HB41 SING N N 20 CDN CB6 OB8 SING N N 21 CDN CB6 HB61 SING N N 22 CDN CB6 HB62 SING N N 23 CDN OB8 CB7 SING N N 24 CDN OB9 CB7 SING N N 25 CDN OB9 HB91 SING N N 26 CDN CB7 C71 SING N N 27 CDN CB7 HB71 SING N N 28 CDN C71 C72 SING N N 29 CDN C71 H711 SING N N 30 CDN C71 H712 SING N N 31 CDN C72 C73 SING N N 32 CDN C72 H721 SING N N 33 CDN C72 H722 SING N N 34 CDN C73 C74 SING N N 35 CDN C73 H731 SING N N 36 CDN C73 H732 SING N N 37 CDN C74 C75 SING N N 38 CDN C74 H741 SING N N 39 CDN C74 H742 SING N N 40 CDN C75 H751 SING N N 41 CDN C75 H752 SING N N 42 CDN C75 H753 SING N N 43 CDN OB6 CB5 SING N N 44 CDN OB7 CB5 SING N N 45 CDN OB7 HB7O SING N N 46 CDN CB5 C51 SING N N 47 CDN CB5 HB51 SING N N 48 CDN C51 C52 SING N N 49 CDN C51 H511 SING N N 50 CDN C51 H512 SING N N 51 CDN C52 C53 SING N N 52 CDN C52 H521 SING N N 53 CDN C52 H522 SING N N 54 CDN C53 C54 SING N N 55 CDN C53 H531 SING N N 56 CDN C53 H532 SING N N 57 CDN C54 C55 SING N N 58 CDN C54 H541 SING N N 59 CDN C54 H542 SING N N 60 CDN C55 C56 SING N N 61 CDN C55 H551 SING N N 62 CDN C55 H552 SING N N 63 CDN C56 C57 SING N N 64 CDN C56 H561 SING N N 65 CDN C56 H562 SING N N 66 CDN C57 C58 SING N N 67 CDN C57 H571 SING N N 68 CDN C57 H572 SING N N 69 CDN C58 C59 SING N N 70 CDN C58 H581 SING N N 71 CDN C58 H582 SING N N 72 CDN C59 C60 SING N N 73 CDN C59 H591 SING N N 74 CDN C59 H592 SING N N 75 CDN C60 C61 SING N N 76 CDN C60 H601 SING N N 77 CDN C60 H602 SING N N 78 CDN C61 C62 SING N N 79 CDN C61 H611 SING N N 80 CDN C61 H612 SING N N 81 CDN C62 C63 SING N N 82 CDN C62 H621 SING N N 83 CDN C62 H622 SING N N 84 CDN C63 C64 SING N N 85 CDN C63 H631 SING N N 86 CDN C63 H632 SING N N 87 CDN C64 H641 SING N N 88 CDN C64 H642 SING N N 89 CDN C64 H643 SING N N 90 CDN PA1 OA5 SING N N 91 CDN PA1 OA2 SING N N 92 CDN PA1 OA4 DOUB N N 93 CDN PA1 OA3 SING N N 94 CDN OA5 CA3 SING N N 95 CDN OA2 CA2 SING N N 96 CDN OA3 HA3O SING N N 97 CDN CA2 HA21 SING N N 98 CDN CA2 HA22 SING N N 99 CDN CA3 CA4 SING N N 100 CDN CA3 HA31 SING N N 101 CDN CA3 HA32 SING N N 102 CDN CA4 CA6 SING N N 103 CDN CA4 OA6 SING N N 104 CDN CA4 HA41 SING N N 105 CDN CA6 OA8 SING N N 106 CDN CA6 HA61 SING N N 107 CDN CA6 HA62 SING N N 108 CDN OA8 CA7 SING N N 109 CDN OA9 CA7 SING N N 110 CDN OA9 HA91 SING N N 111 CDN CA7 C31 SING N N 112 CDN CA7 HA71 SING N N 113 CDN C31 C32 SING N N 114 CDN C31 H311 SING N N 115 CDN C31 H312 SING N N 116 CDN C32 C33 SING N N 117 CDN C32 H321 SING N N 118 CDN C32 H322 SING N N 119 CDN C33 C34 SING N N 120 CDN C33 H331 SING N N 121 CDN C33 H332 SING N N 122 CDN C34 C35 SING N N 123 CDN C34 H341 SING N N 124 CDN C34 H342 SING N N 125 CDN C35 C36 SING N N 126 CDN C35 H351 SING N N 127 CDN C35 H352 SING N N 128 CDN C36 C37 SING N N 129 CDN C36 H361 SING N N 130 CDN C36 H362 SING N N 131 CDN C37 C38 SING N N 132 CDN C37 H371 SING N N 133 CDN C37 H372 SING N N 134 CDN C38 C39 SING N N 135 CDN C38 H381 SING N N 136 CDN C38 H382 SING N N 137 CDN C39 C40 SING N N 138 CDN C39 H391 SING N N 139 CDN C39 H392 SING N N 140 CDN C40 C41 SING N N 141 CDN C40 H401 SING N N 142 CDN C40 H402 SING N N 143 CDN C41 C42 SING N N 144 CDN C41 H411 SING N N 145 CDN C41 H412 SING N N 146 CDN C42 H421 SING N N 147 CDN C42 H422 SING N N 148 CDN C42 H423 SING N N 149 CDN OA6 CA5 SING N N 150 CDN OA7 CA5 SING N N 151 CDN OA7 HA7O SING N N 152 CDN CA5 C11 SING N N 153 CDN CA5 HA51 SING N N 154 CDN C11 C12 SING N N 155 CDN C11 H111 SING N N 156 CDN C11 H112 SING N N 157 CDN C12 C13 SING N N 158 CDN C12 H121 SING N N 159 CDN C12 H122 SING N N 160 CDN C13 C14 SING N N 161 CDN C13 H131 SING N N 162 CDN C13 H132 SING N N 163 CDN C14 C15 SING N N 164 CDN C14 H141 SING N N 165 CDN C14 H142 SING N N 166 CDN C15 C16 SING N N 167 CDN C15 H151 SING N N 168 CDN C15 H152 SING N N 169 CDN C16 C17 SING N N 170 CDN C16 H161 SING N N 171 CDN C16 H162 SING N N 172 CDN C17 C18 SING N N 173 CDN C17 H171 SING N N 174 CDN C17 H172 SING N N 175 CDN C18 C19 SING N N 176 CDN C18 H181 SING N N 177 CDN C18 H182 SING N N 178 CDN C19 C20 SING N N 179 CDN C19 H191 SING N N 180 CDN C19 H192 SING N N 181 CDN C20 C21 SING N N 182 CDN C20 H201 SING N N 183 CDN C20 H202 SING N N 184 CDN C21 C22 SING N N 185 CDN C21 H211 SING N N 186 CDN C21 H212 SING N N 187 CDN C22 C23 SING N N 188 CDN C22 H221 SING N N 189 CDN C22 H222 SING N N 190 CDN C23 C24 SING N N 191 CDN C23 H231 SING N N 192 CDN C23 H232 SING N N 193 CDN C24 H241 SING N N 194 CDN C24 H242 SING N N 195 CDN C24 H243 SING N N 196 # 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 CDN SMILES ACDLabs 10.04 "O=P(O)(OCC(OC(O)CCCCCCCCCCCCCC)COC(O)CCCCC)OCC(O)COP(=O)(OCC(OC(O)CCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCC)O" CDN SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCC[C@H](O)O[C@H](CO[C@H](O)CCCCC)CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCCCCCC)O[C@H](O)CCCCCCCCCCCCCC" CDN SMILES CACTVS 3.341 "CCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](CO[CH](O)CCCCCCCCCCCC)O[CH](O)CCCCCCCCCCCCCC" CDN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCC(O)O[C@H](COC(CCCCC)O)CO[P@@](=O)(O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](COC(CCCCCCCCCCCC)O)O[C@@H](CCCCCCCCCCCCCC)O)O" CDN SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCC(O)OC(COC(CCCCC)O)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(CCCCCCCCCCCC)O)OC(CCCCCCCCCCCCCC)O)O" CDN InChI InChI 1.03 ;InChI=1S/C58H120O17P2/c1-5-9-13-16-19-22-25-27-30-33-36-40-44-57(62)74-53(48-68-55(60)42-38-12-8-4)50-72-76(64,65)70-46-52(59)47-71-77(66,67)73-51-54(49-69-56(61)43-39-35-32-29-24-21-18-15-11-7-3)75-58(63)45-41-37-34-31-28-26-23-20-17-14-10-6-2/h52-63H,5-51H2,1-4H3,(H,64,65)(H,66,67)/t52-,53+,54+,55?,56?,57?,58-/m0/s1 ; CDN InChIKey InChI 1.03 GKRASOJOCMJQMF-DUXRJKJQSA-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 CDN "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-{[(1S)-1-hydroxyhexyl]oxy}-2-{[(1R)-1-hydroxypentadecyl]oxy}propyl (5R,8R,10S)-2,5,10-trihydroxy-8-({[(1S)-1-hydroxytridecyl]oxy}methyl)-5-oxido-4,6,9-trioxa-5-phosphatetracos-1-yl hydrogen (S)-phosphate (non-preferred name)" CDN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-(1-hydroxyhexoxy)-2-(1-hydroxypentadecoxy)propyl] [(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(1-hydroxypentadecoxy)-3-(1-hydroxytridecoxy)propoxy]phosphoryl]oxy-propyl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CDN "Create component" 2003-01-20 RCSB CDN "Modify descriptor" 2011-06-04 RCSB #