data_CD4 # _chem_comp.id CD4 _chem_comp.name "(2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C65 H126 O17 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms tetramyristoyl-cardiolipin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 1241.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CD4 _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 3G09 _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 CD4 C1 C1 C 0 1 N N N -16.798 -24.785 5.657 5.601 12.484 -8.386 C1 CD4 1 CD4 C2 C2 C 0 1 N N N -16.359 -23.512 4.899 5.795 11.676 -7.101 C2 CD4 2 CD4 C3 C3 C 0 1 N N N -14.965 -23.660 4.234 5.771 10.182 -7.429 C3 CD4 3 CD4 C4 C4 C 0 1 N N N -14.520 -22.382 3.471 5.966 9.375 -6.144 C4 CD4 4 CD4 C5 C5 C 0 1 N N N -13.125 -22.543 2.810 5.941 7.881 -6.472 C5 CD4 5 CD4 C6 C6 C 0 1 N N N -12.667 -21.274 2.042 6.136 7.073 -5.187 C6 CD4 6 CD4 C7 C7 C 0 1 N N N -11.270 -21.456 1.386 6.112 5.579 -5.514 C7 CD4 7 CD4 C8 C8 C 0 1 N N N -10.784 -20.203 0.607 6.307 4.772 -4.229 C8 CD4 8 CD4 C9 C9 C 0 1 N N N -9.385 -20.406 -0.042 6.282 3.277 -4.557 C9 CD4 9 CD4 C10 C10 C 0 1 N N N -8.896 -19.152 -0.816 6.477 2.470 -3.272 C10 CD4 10 CD4 C11 C11 C 0 1 N N N -7.487 -19.328 -1.446 6.452 0.976 -3.600 C11 CD4 11 CD4 C12 C12 C 0 1 N N N -7.024 -18.059 -2.212 6.647 0.169 -2.315 C12 CD4 12 CD4 C13 C13 C 0 1 N N N -5.585 -18.163 -2.789 6.623 -1.326 -2.642 C13 CD4 13 CD4 C14 C14 C 0 1 N N N -5.248 -16.947 -3.508 6.815 -2.121 -1.377 C14 CD4 14 CD4 O1 O1 O 0 1 N N N -4.641 -16.065 -2.912 6.957 -1.551 -0.321 O1 CD4 15 CD4 O2 O2 O 0 1 N N N -5.592 -16.826 -4.703 6.828 -3.462 -1.422 O2 CD4 16 CD4 C15 C15 C 0 1 N N R -6.202 -15.817 -5.368 7.017 -4.162 -0.165 C15 CD4 17 CD4 C16 C16 C 0 1 N N N -6.285 -16.209 -6.871 8.512 -4.387 0.074 C16 CD4 18 CD4 O3 O3 O 0 1 N N N -7.036 -15.330 -7.562 9.173 -3.106 0.244 O3 CD4 19 CD4 C17 C17 C 0 1 N N N -7.304 -15.292 -8.780 10.497 -3.128 0.464 C17 CD4 20 CD4 O4 O4 O 0 1 N N N -6.856 -16.121 -9.566 11.084 -4.183 0.512 O4 CD4 21 CD4 C18 C18 C 0 1 N N N -8.185 -14.251 -9.281 11.251 -1.837 0.650 C18 CD4 22 CD4 C19 C19 C 0 1 N N N -7.608 -12.817 -9.120 12.733 -2.140 0.883 C19 CD4 23 CD4 C20 C20 C 0 1 N N N -8.517 -11.744 -9.782 13.499 -0.829 1.072 C20 CD4 24 CD4 C21 C21 C 0 1 N N N -7.970 -10.299 -9.640 14.980 -1.133 1.305 C21 CD4 25 CD4 C22 C22 C 0 1 N N N -8.863 -9.255 -10.363 15.746 0.178 1.495 C22 CD4 26 CD4 C23 C23 C 0 1 N N N -8.330 -7.803 -10.234 17.227 -0.126 1.727 C23 CD4 27 CD4 C24 C24 C 0 1 N N N -9.235 -6.777 -10.968 17.993 1.185 1.916 C24 CD4 28 CD4 C25 C25 C 0 1 N N N -8.724 -5.317 -10.845 19.474 0.881 2.149 C25 CD4 29 CD4 C26 C26 C 0 1 N N N -9.641 -4.301 -11.578 20.240 2.192 2.339 C26 CD4 30 CD4 C27 C27 C 0 1 N N N -9.139 -2.845 -11.455 21.722 1.889 2.571 C27 CD4 31 CD4 C28 C28 C 0 1 N N N -5.583 -14.401 -5.172 6.301 -5.513 -0.220 C28 CD4 32 CD4 O5 O5 O 0 1 N N N -4.270 -14.400 -5.451 4.892 -5.301 -0.326 O5 CD4 33 CD4 P1 P1 P 0 1 N N R -3.316 -13.214 -5.341 3.827 -6.506 -0.408 P1 CD4 34 CD4 O6 O6 O 0 1 N N N -2.039 -13.702 -4.694 4.054 -7.331 -1.771 O6 CD4 35 CD4 O7 O7 O 0 1 N N N -3.027 -12.681 -6.686 4.012 -7.407 0.751 O7 CD4 36 CD4 O8 O8 O 0 1 N N N -3.949 -12.138 -4.472 2.334 -5.905 -0.387 O8 CD4 37 CD4 C29 C29 C 0 1 N N N -3.421 -10.990 -4.045 1.165 -6.726 -0.342 C29 CD4 38 CD4 C30 C30 C 0 1 N N N -4.408 -10.322 -3.052 -0.082 -5.838 -0.333 C30 CD4 39 CD4 O9 O9 O 0 1 N N N -3.854 -9.073 -2.645 -0.167 -5.125 -1.569 O9 CD4 40 CD4 C31 C31 C 0 1 N N N -4.711 -11.193 -1.806 -1.327 -6.710 -0.160 C31 CD4 41 CD4 O10 O10 O 0 1 N N N -5.649 -10.574 -1.083 -2.479 -5.875 -0.035 O10 CD4 42 CD4 P2 P2 P 0 1 N N R -6.213 -10.995 0.262 -3.967 -6.457 0.162 P2 CD4 43 CD4 O11 O11 O 0 1 N N N -5.100 -11.033 1.284 -4.062 -7.220 1.577 O11 CD4 44 CD4 O12 O12 O 0 1 N N N -6.841 -12.328 0.159 -4.275 -7.406 -0.931 O12 CD4 45 CD4 O13 O13 O 0 1 N N N -7.254 -9.979 0.716 -5.026 -5.245 0.134 O13 CD4 46 CD4 C32 C32 C 0 1 N N N -7.346 -8.683 0.372 -6.440 -5.445 0.180 C32 CD4 47 CD4 C33 C33 C 0 1 N N R -8.201 -7.905 1.410 -7.149 -4.090 0.136 C33 CD4 48 CD4 C34 C34 C 0 1 N N N -7.563 -7.880 2.828 -8.662 -4.308 0.059 C34 CD4 49 CD4 O14 O14 O 0 1 N N N -6.360 -7.272 2.795 -9.328 -3.028 -0.101 O14 CD4 50 CD4 C35 C35 C 0 1 N N N -5.598 -6.938 3.722 -10.667 -3.044 -0.186 C35 CD4 51 CD4 O15 O15 O 0 1 N N N -5.926 -7.052 4.898 -11.264 -4.093 -0.127 O15 CD4 52 CD4 C36 C36 C 0 1 N N N -4.285 -6.406 3.401 -11.427 -1.754 -0.353 C36 CD4 53 CD4 C37 C37 C 0 1 N N N -4.325 -5.048 2.645 -12.927 -2.050 -0.422 C37 CD4 54 CD4 C38 C38 C 0 1 N N N -2.905 -4.438 2.478 -13.699 -0.740 -0.592 C38 CD4 55 CD4 C39 C39 C 0 1 N N N -2.894 -3.059 1.765 -15.198 -1.037 -0.661 C39 CD4 56 CD4 C40 C40 C 0 1 N N N -1.467 -2.451 1.686 -15.970 0.273 -0.831 C40 CD4 57 CD4 C41 C41 C 0 1 N N N -1.439 -1.065 0.988 -17.469 -0.023 -0.900 C41 CD4 58 CD4 C42 C42 C 0 1 N N N -0.002 -0.479 0.897 -18.241 1.287 -1.069 C42 CD4 59 CD4 C43 C43 C 0 1 N N N 0.052 0.893 0.172 -19.740 0.990 -1.139 C43 CD4 60 CD4 C44 C44 C 0 1 N N N 1.497 1.451 0.064 -20.512 2.301 -1.308 C44 CD4 61 CD4 C45 C45 C 0 1 N N N 1.563 2.809 -0.668 -22.011 2.004 -1.378 C45 CD4 62 CD4 O16 O16 O 0 1 N N N -8.306 -6.614 1.038 -6.829 -3.338 1.336 O16 CD4 63 CD4 C46 C46 C 0 1 N N N -9.284 -5.850 0.896 -6.811 -2.000 1.230 C46 CD4 64 CD4 O17 O17 O 0 1 N N N -10.428 -6.254 0.726 -7.055 -1.475 0.169 O17 CD4 65 CD4 C47 C47 C 0 1 N N N -9.020 -4.425 1.002 -6.487 -1.153 2.433 C47 CD4 66 CD4 C48 C48 C 0 1 N N N -8.479 -4.050 2.415 -6.534 0.326 2.044 C48 CD4 67 CD4 C49 C49 C 0 1 N N N -7.896 -2.615 2.519 -6.205 1.186 3.266 C49 CD4 68 CD4 C50 C50 C 0 1 N N N -7.378 -2.300 3.951 -6.252 2.665 2.876 C50 CD4 69 CD4 C51 C51 C 0 1 N N N -6.624 -0.947 4.057 -5.923 3.525 4.098 C51 CD4 70 CD4 C52 C52 C 0 1 N N N -6.027 -0.706 5.473 -5.970 5.004 3.708 C52 CD4 71 CD4 C53 C53 C 0 1 N N N -5.345 0.682 5.616 -5.641 5.864 4.930 C53 CD4 72 CD4 C54 C54 C 0 1 N N N -4.722 0.921 7.021 -5.688 7.343 4.540 C54 CD4 73 CD4 C55 C55 C 0 1 N N N -4.139 2.353 7.170 -5.359 8.203 5.762 C55 CD4 74 CD4 C56 C56 C 0 1 N N N -3.525 2.634 8.569 -5.406 9.682 5.372 C56 CD4 75 CD4 C57 C57 C 0 1 N N N -2.982 4.085 8.693 -5.077 10.542 6.594 C57 CD4 76 CD4 C58 C58 C 0 1 N N N -2.368 4.398 10.084 -5.124 12.021 6.204 C58 CD4 77 CD4 C59 C59 C 0 1 N N N -1.836 5.846 10.184 -4.795 12.881 7.426 C59 CD4 78 CD4 C60 C60 C 0 1 N N N -9.925 -1.701 -12.121 22.487 3.200 2.760 C60 CD4 79 CD4 C61 C61 C 0 1 N N N -9.424 -0.250 -11.999 23.969 2.896 2.993 C61 CD4 80 CD4 C62 C62 C 0 1 N N N -10.210 0.895 -12.665 24.735 4.207 3.182 C62 CD4 81 CD4 C63 C63 C 0 1 N N N 2.919 3.511 -0.867 -22.783 3.314 -1.547 C63 CD4 82 CD4 C64 C64 C 0 1 N N N 2.985 4.865 -1.597 -24.282 3.018 -1.616 C64 CD4 83 CD4 C65 C65 C 0 1 N N N 4.341 5.568 -1.797 -25.054 4.328 -1.786 C65 CD4 84 CD4 H1 H1 H 0 1 N N N -16.902 -25.618 4.946 6.403 12.252 -9.086 H1 CD4 85 CD4 H2 H2 H 0 1 N N N -16.041 -25.041 6.413 4.641 12.226 -8.835 H2 CD4 86 CD4 H3 H3 H 0 1 N N N -17.763 -24.602 6.152 5.618 13.548 -8.153 H3 CD4 87 CD4 H4 H4 H 0 1 N N N -17.099 -23.304 4.112 6.755 11.934 -6.652 H4 CD4 88 CD4 H5 H5 H 0 1 N N N -16.294 -22.694 5.631 4.993 11.908 -6.401 H5 CD4 89 CD4 H6 H6 H 0 1 N N N -14.226 -23.868 5.022 4.812 9.924 -7.878 H6 CD4 90 CD4 H7 H7 H 0 1 N N N -15.032 -24.478 3.501 6.574 9.950 -8.129 H7 CD4 91 CD4 H8 H8 H 0 1 N N N -15.258 -22.172 2.683 6.925 9.633 -5.695 H8 CD4 92 CD4 H9 H9 H 0 1 N N N -14.455 -21.560 4.199 5.163 9.607 -5.444 H9 CD4 93 CD4 H10 H10 H 0 1 N N N -12.390 -22.752 3.601 4.982 7.623 -6.921 H10 CD4 94 CD4 H11 H11 H 0 1 N N N -13.197 -23.363 2.080 6.744 7.649 -7.172 H11 CD4 95 CD4 H12 H12 H 0 1 N N N -13.400 -21.060 1.251 7.095 7.331 -4.738 H12 CD4 96 CD4 H13 H13 H 0 1 N N N -12.597 -20.448 2.765 5.333 7.305 -4.487 H13 CD4 97 CD4 H14 H14 H 0 1 N N N -10.542 -21.668 2.183 5.153 5.321 -5.963 H14 CD4 98 CD4 H15 H15 H 0 1 N N N -11.355 -22.278 0.660 6.915 5.347 -6.214 H15 CD4 99 CD4 H16 H16 H 0 1 N N N -11.509 -19.987 -0.191 7.266 5.030 -3.780 H16 CD4 100 CD4 H17 H17 H 0 1 N N N -10.702 -19.374 1.325 5.504 5.003 -3.530 H17 CD4 101 CD4 H18 H18 H 0 1 N N N -8.661 -20.626 0.756 5.323 3.020 -5.006 H18 CD4 102 CD4 H19 H19 H 0 1 N N N -9.468 -21.232 -0.763 7.085 3.046 -5.257 H19 CD4 103 CD4 H20 H20 H 0 1 N N N -9.611 -18.948 -1.626 7.436 2.728 -2.823 H20 CD4 104 CD4 H21 H21 H 0 1 N N N -8.830 -18.326 -0.093 5.674 2.702 -2.572 H21 CD4 105 CD4 H22 H22 H 0 1 N N N -6.766 -19.534 -0.641 5.493 0.718 -4.049 H22 CD4 106 CD4 H23 H23 H 0 1 N N N -7.539 -20.158 -2.166 7.255 0.744 -4.300 H23 CD4 107 CD4 H24 H24 H 0 1 N N N -7.716 -17.896 -3.051 7.607 0.427 -1.866 H24 CD4 108 CD4 H25 H25 H 0 1 N N N -7.022 -17.229 -1.490 5.845 0.400 -1.615 H25 CD4 109 CD4 H26 H26 H 0 1 N N N -4.872 -18.306 -1.964 5.663 -1.583 -3.092 H26 CD4 110 CD4 H27 H27 H 0 1 N N N -5.534 -19.017 -3.480 7.425 -1.557 -3.342 H27 CD4 111 CD4 H28 H28 H 0 1 N N N -7.204 -15.706 -4.928 6.606 -3.566 0.649 H28 CD4 112 CD4 H29 H29 H 0 1 N N N -5.269 -16.220 -7.293 8.650 -4.990 0.971 H29 CD4 113 CD4 H30 H30 H 0 1 N N N -6.750 -17.203 -6.948 8.942 -4.907 -0.782 H30 CD4 114 CD4 H31 H31 H 0 1 N N N -8.355 -14.433 -10.352 11.143 -1.220 -0.242 H31 CD4 115 CD4 H32 H32 H 0 1 N N N -9.111 -14.297 -8.690 10.850 -1.303 1.512 H32 CD4 116 CD4 H33 H33 H 0 1 N N N -7.523 -12.591 -8.047 12.842 -2.757 1.775 H33 CD4 117 CD4 H34 H34 H 0 1 N N N -6.628 -12.787 -9.618 13.134 -2.674 0.021 H34 CD4 118 CD4 H35 H35 H 0 1 N N N -8.597 -11.977 -10.854 13.390 -0.213 0.180 H35 CD4 119 CD4 H36 H36 H 0 1 N N N -9.489 -11.777 -9.268 13.097 -0.296 1.934 H36 CD4 120 CD4 H37 H37 H 0 1 N N N -7.931 -10.044 -8.571 15.089 -1.750 2.197 H37 CD4 121 CD4 H38 H38 H 0 1 N N N -6.973 -10.269 -10.104 15.381 -1.667 0.443 H38 CD4 122 CD4 H39 H39 H 0 1 N N N -8.901 -9.515 -11.431 15.637 0.794 0.602 H39 CD4 123 CD4 H40 H40 H 0 1 N N N -9.855 -9.285 -9.889 15.345 0.712 2.356 H40 CD4 124 CD4 H41 H41 H 0 1 N N N -8.293 -7.537 -9.167 17.336 -0.742 2.619 H41 CD4 125 CD4 H42 H42 H 0 1 N N N -7.333 -7.766 -10.696 17.628 -0.660 0.865 H42 CD4 126 CD4 H43 H43 H 0 1 N N N -9.264 -7.044 -12.035 17.884 1.802 1.024 H43 CD4 127 CD4 H44 H44 H 0 1 N N N -10.229 -6.819 -10.499 17.592 1.719 2.778 H44 CD4 128 CD4 H45 H45 H 0 1 N N N -8.690 -5.049 -9.779 19.583 0.265 3.041 H45 CD4 129 CD4 H46 H46 H 0 1 N N N -7.730 -5.269 -11.313 19.875 0.348 1.287 H46 CD4 130 CD4 H47 H47 H 0 1 N N N -9.672 -4.568 -12.645 20.131 2.809 1.446 H47 CD4 131 CD4 H48 H48 H 0 1 N N N -10.635 -4.351 -11.110 19.839 2.726 3.200 H48 CD4 132 CD4 H49 H49 H 0 1 N N N -9.123 -2.618 -10.379 21.830 1.272 3.463 H49 CD4 133 CD4 H50 H50 H 0 1 N N N -8.183 -2.853 -11.998 22.123 1.355 1.709 H50 CD4 134 CD4 H51 H51 H 0 1 N N N -6.090 -13.695 -5.846 6.650 -6.074 -1.087 H51 CD4 135 CD4 H52 H52 H 0 1 N N N -5.716 -14.105 -4.121 6.516 -6.076 0.688 H52 CD4 136 CD4 H53 H53 H 0 1 N N N -2.464 -11.188 -3.539 1.143 -7.374 -1.218 H53 CD4 137 CD4 H54 H54 H 0 1 N N N -3.243 -10.321 -4.900 1.183 -7.335 0.561 H54 CD4 138 CD4 H55 H55 H 0 1 N N N -5.368 -10.187 -3.572 -0.017 -5.129 0.492 H55 CD4 139 CD4 H56 H56 H 0 1 N N N -3.731 -9.073 -1.703 -0.228 -5.694 -2.348 H56 CD4 140 CD4 H57 H57 H 0 1 N N N -5.073 -12.183 -2.120 -1.441 -7.358 -1.029 H57 CD4 141 CD4 H58 H58 H 0 1 N N N -3.798 -11.330 -1.207 -1.221 -7.320 0.737 H58 CD4 142 CD4 H59 H59 H 0 1 N N N -6.337 -8.247 0.336 -6.750 -6.045 -0.676 H59 CD4 143 CD4 H60 H60 H 0 1 N N N -7.828 -8.609 -0.614 -6.704 -5.964 1.101 H60 CD4 144 CD4 H61 H61 H 0 1 N N N -9.170 -8.425 1.445 -6.817 -3.534 -0.740 H61 CD4 145 CD4 H62 H62 H 0 1 N N N -8.226 -7.330 3.512 -8.894 -4.948 -0.793 H62 CD4 146 CD4 H63 H63 H 0 1 N N N -7.429 -8.915 3.176 -9.007 -4.785 0.976 H63 CD4 147 CD4 H64 H64 H 0 1 N N N -3.739 -6.255 4.344 -11.225 -1.100 0.496 H64 CD4 148 CD4 H65 H65 H 0 1 N N N -3.797 -7.132 2.734 -11.111 -1.263 -1.273 H65 CD4 149 CD4 H66 H66 H 0 1 N N N -4.758 -5.212 1.647 -13.129 -2.704 -1.270 H66 CD4 150 CD4 H67 H67 H 0 1 N N N -4.933 -4.345 3.234 -13.243 -2.541 0.498 H67 CD4 151 CD4 H68 H68 H 0 1 N N N -2.471 -4.307 3.480 -13.496 -0.086 0.257 H68 CD4 152 CD4 H69 H69 H 0 1 N N N -2.328 -5.131 1.848 -13.383 -0.249 -1.512 H69 CD4 153 CD4 H70 H70 H 0 1 N N N -3.276 -3.190 0.742 -15.400 -1.690 -1.509 H70 CD4 154 CD4 H71 H71 H 0 1 N N N -3.524 -2.371 2.348 -15.514 -1.528 0.260 H71 CD4 155 CD4 H72 H72 H 0 1 N N N -1.085 -2.331 2.710 -15.767 0.927 0.018 H72 CD4 156 CD4 H73 H73 H 0 1 N N N -0.847 -3.136 1.089 -15.654 0.765 -1.751 H73 CD4 157 CD4 H74 H74 H 0 1 N N N -1.835 -1.179 -0.032 -17.671 -0.677 -1.748 H74 CD4 158 CD4 H75 H75 H 0 1 N N N -2.049 -0.373 1.587 -17.785 -0.514 0.021 H75 CD4 159 CD4 H76 H76 H 0 1 N N N 0.381 -0.344 1.919 -18.038 1.941 -0.221 H76 CD4 160 CD4 H77 H77 H 0 1 N N N 0.606 -1.185 0.312 -17.925 1.778 -1.990 H77 CD4 161 CD4 H78 H78 H 0 1 N N N -0.350 0.766 -0.844 -19.943 0.337 -1.987 H78 CD4 162 CD4 H79 H79 H 0 1 N N N -0.541 1.608 0.761 -20.056 0.499 -0.218 H79 CD4 163 CD4 H80 H80 H 0 1 N N N 1.893 1.586 1.081 -20.310 2.954 -0.460 H80 CD4 164 CD4 H81 H81 H 0 1 N N N 2.089 0.730 -0.519 -20.196 2.792 -2.229 H81 CD4 165 CD4 H82 H82 H 0 1 N N N 1.160 2.632 -1.676 -22.214 1.351 -2.226 H82 CD4 166 CD4 H83 H83 H 0 1 N N N 1.013 3.490 -0.002 -22.327 1.513 -0.457 H83 CD4 167 CD4 H84 H84 H 0 1 N N N -8.269 -4.146 0.249 -7.217 -1.344 3.220 H84 CD4 168 CD4 H85 H85 H 0 1 N N N -9.963 -3.884 0.837 -5.490 -1.402 2.795 H85 CD4 169 CD4 H86 H86 H 0 1 N N N -9.314 -4.127 3.127 -5.804 0.518 1.257 H86 CD4 170 CD4 H87 H87 H 0 1 N N N -7.653 -4.744 2.632 -7.532 0.575 1.682 H87 CD4 171 CD4 H88 H88 H 0 1 N N N -7.057 -2.524 1.814 -6.935 0.994 4.052 H88 CD4 172 CD4 H89 H89 H 0 1 N N N -8.699 -1.902 2.282 -5.208 0.937 3.627 H89 CD4 173 CD4 H90 H90 H 0 1 N N N -8.245 -2.262 4.627 -5.522 2.857 2.089 H90 CD4 174 CD4 H91 H91 H 0 1 N N N -6.663 -3.092 4.219 -7.250 2.914 2.514 H91 CD4 175 CD4 H92 H92 H 0 1 N N N -5.801 -0.949 3.328 -6.653 3.333 4.884 H92 CD4 176 CD4 H93 H93 H 0 1 N N N -7.348 -0.143 3.857 -4.925 3.276 4.459 H93 CD4 177 CD4 H94 H94 H 0 1 N N N -6.844 -0.767 6.207 -5.240 5.196 2.921 H94 CD4 178 CD4 H95 H95 H 0 1 N N N -5.256 -1.472 5.642 -6.968 5.253 3.346 H95 CD4 179 CD4 H96 H96 H 0 1 N N N -4.541 0.749 4.868 -6.371 5.672 5.716 H96 CD4 180 CD4 H97 H97 H 0 1 N N N -6.123 1.446 5.469 -4.643 5.615 5.291 H97 CD4 181 CD4 H98 H98 H 0 1 N N N -5.506 0.782 7.780 -4.958 7.535 3.753 H98 CD4 182 CD4 H99 H99 H 0 1 N N N -3.898 0.204 7.152 -6.686 7.592 4.178 H99 CD4 183 CD4 H100 H100 H 0 0 N N N -3.347 2.479 6.418 -6.089 8.011 6.548 H100 CD4 184 CD4 H101 H101 H 0 0 N N N -4.972 3.058 7.034 -4.361 7.954 6.123 H101 CD4 185 CD4 H102 H102 H 0 0 N N N -4.306 2.486 9.330 -4.676 9.873 4.585 H102 CD4 186 CD4 H103 H103 H 0 0 N N N -2.681 1.943 8.713 -6.404 9.931 5.010 H103 CD4 187 CD4 H104 H104 H 0 0 N N N -2.199 4.224 7.933 -5.807 10.350 7.380 H104 CD4 188 CD4 H105 H105 H 0 0 N N N -3.834 4.766 8.552 -4.079 10.293 6.955 H105 CD4 189 CD4 H106 H106 H 0 0 N N N -3.147 4.259 10.848 -4.394 12.212 5.418 H106 CD4 190 CD4 H107 H107 H 0 0 N N N -1.518 3.717 10.237 -6.122 12.270 5.842 H107 CD4 191 CD4 H108 H108 H 0 0 N N N -1.710 6.119 11.242 -4.828 13.934 7.148 H108 CD4 192 CD4 H109 H109 H 0 0 N N N -0.867 5.917 9.669 -5.525 12.689 8.212 H109 CD4 193 CD4 H110 H110 H 0 0 N N N -2.553 6.533 9.712 -3.797 12.632 7.787 H110 CD4 194 CD4 H111 H111 H 0 0 N N N -9.942 -1.928 -13.197 22.378 3.816 1.868 H111 CD4 195 CD4 H112 H112 H 0 0 N N N -10.881 -1.692 -11.577 22.086 3.733 3.622 H112 CD4 196 CD4 H113 H113 H 0 0 N N N -9.407 -0.023 -10.923 24.077 2.279 3.885 H113 CD4 197 CD4 H114 H114 H 0 0 N N N -8.468 -0.259 -12.543 24.370 2.362 2.131 H114 CD4 198 CD4 H115 H115 H 0 0 N N N -10.397 1.689 -11.927 24.333 4.740 4.044 H115 CD4 199 CD4 H116 H116 H 0 0 N N N -9.625 1.303 -13.502 25.790 3.990 3.348 H116 CD4 200 CD4 H117 H117 H 0 0 N N N -11.170 0.510 -13.041 24.626 4.823 2.290 H117 CD4 201 CD4 H118 H118 H 0 0 N N N 3.322 3.688 0.141 -22.581 3.968 -0.699 H118 CD4 202 CD4 H119 H119 H 0 0 N N N 3.469 2.830 -1.533 -22.467 3.805 -2.468 H119 CD4 203 CD4 H120 H120 H 0 0 N N N 2.582 4.688 -2.605 -24.485 2.364 -2.465 H120 CD4 204 CD4 H121 H121 H 0 0 N N N 2.436 5.546 -0.930 -24.598 2.527 -0.696 H121 CD4 205 CD4 H122 H122 H 0 0 N N N 4.513 5.736 -2.870 -26.122 4.116 -1.835 H122 CD4 206 CD4 H123 H123 H 0 0 N N N 4.334 6.534 -1.272 -24.852 4.981 -0.938 H123 CD4 207 CD4 H124 H124 H 0 0 N N N 5.145 4.936 -1.392 -24.738 4.819 -2.707 H124 CD4 208 CD4 H125 H125 H 0 0 N N N -1.367 -13.804 -5.357 3.949 -6.802 -2.574 H125 CD4 209 CD4 H126 H126 H 0 0 N N N -4.261 -11.041 0.839 -3.872 -6.657 2.341 H126 CD4 210 # # 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 CD4 C1 C2 SING N N 1 CD4 C1 H1 SING N N 2 CD4 C1 H2 SING N N 3 CD4 C1 H3 SING N N 4 CD4 C2 C3 SING N N 5 CD4 C2 H4 SING N N 6 CD4 C2 H5 SING N N 7 CD4 C3 C4 SING N N 8 CD4 C3 H6 SING N N 9 CD4 C3 H7 SING N N 10 CD4 C4 C5 SING N N 11 CD4 C4 H8 SING N N 12 CD4 C4 H9 SING N N 13 CD4 C5 C6 SING N N 14 CD4 C5 H10 SING N N 15 CD4 C5 H11 SING N N 16 CD4 C6 C7 SING N N 17 CD4 C6 H12 SING N N 18 CD4 C6 H13 SING N N 19 CD4 C7 C8 SING N N 20 CD4 C7 H14 SING N N 21 CD4 C7 H15 SING N N 22 CD4 C8 C9 SING N N 23 CD4 C8 H16 SING N N 24 CD4 C8 H17 SING N N 25 CD4 C9 C10 SING N N 26 CD4 C9 H18 SING N N 27 CD4 C9 H19 SING N N 28 CD4 C10 C11 SING N N 29 CD4 C10 H20 SING N N 30 CD4 C10 H21 SING N N 31 CD4 C11 C12 SING N N 32 CD4 C11 H22 SING N N 33 CD4 C11 H23 SING N N 34 CD4 C12 C13 SING N N 35 CD4 C12 H24 SING N N 36 CD4 C12 H25 SING N N 37 CD4 C13 C14 SING N N 38 CD4 C13 H26 SING N N 39 CD4 C13 H27 SING N N 40 CD4 C14 O1 DOUB N N 41 CD4 C14 O2 SING N N 42 CD4 O2 C15 SING N N 43 CD4 C15 C16 SING N N 44 CD4 C15 C28 SING N N 45 CD4 C15 H28 SING N N 46 CD4 C16 O3 SING N N 47 CD4 C16 H29 SING N N 48 CD4 C16 H30 SING N N 49 CD4 O3 C17 SING N N 50 CD4 C17 O4 DOUB N N 51 CD4 C17 C18 SING N N 52 CD4 C18 C19 SING N N 53 CD4 C18 H31 SING N N 54 CD4 C18 H32 SING N N 55 CD4 C19 C20 SING N N 56 CD4 C19 H33 SING N N 57 CD4 C19 H34 SING N N 58 CD4 C20 C21 SING N N 59 CD4 C20 H35 SING N N 60 CD4 C20 H36 SING N N 61 CD4 C21 C22 SING N N 62 CD4 C21 H37 SING N N 63 CD4 C21 H38 SING N N 64 CD4 C22 C23 SING N N 65 CD4 C22 H39 SING N N 66 CD4 C22 H40 SING N N 67 CD4 C23 C24 SING N N 68 CD4 C23 H41 SING N N 69 CD4 C23 H42 SING N N 70 CD4 C24 C25 SING N N 71 CD4 C24 H43 SING N N 72 CD4 C24 H44 SING N N 73 CD4 C25 C26 SING N N 74 CD4 C25 H45 SING N N 75 CD4 C25 H46 SING N N 76 CD4 C26 C27 SING N N 77 CD4 C26 H47 SING N N 78 CD4 C26 H48 SING N N 79 CD4 C27 C60 SING N N 80 CD4 C27 H49 SING N N 81 CD4 C27 H50 SING N N 82 CD4 C28 O5 SING N N 83 CD4 C28 H51 SING N N 84 CD4 C28 H52 SING N N 85 CD4 O5 P1 SING N N 86 CD4 P1 O6 SING N N 87 CD4 P1 O7 DOUB N N 88 CD4 P1 O8 SING N N 89 CD4 O8 C29 SING N N 90 CD4 C29 C30 SING N N 91 CD4 C29 H53 SING N N 92 CD4 C29 H54 SING N N 93 CD4 C30 O9 SING N N 94 CD4 C30 C31 SING N N 95 CD4 C30 H55 SING N N 96 CD4 O9 H56 SING N N 97 CD4 C31 O10 SING N N 98 CD4 C31 H57 SING N N 99 CD4 C31 H58 SING N N 100 CD4 O10 P2 SING N N 101 CD4 P2 O11 SING N N 102 CD4 P2 O12 DOUB N N 103 CD4 P2 O13 SING N N 104 CD4 O13 C32 SING N N 105 CD4 C32 C33 SING N N 106 CD4 C32 H59 SING N N 107 CD4 C32 H60 SING N N 108 CD4 C33 C34 SING N N 109 CD4 C33 O16 SING N N 110 CD4 C33 H61 SING N N 111 CD4 C34 O14 SING N N 112 CD4 C34 H62 SING N N 113 CD4 C34 H63 SING N N 114 CD4 O14 C35 SING N N 115 CD4 C35 O15 DOUB N N 116 CD4 C35 C36 SING N N 117 CD4 C36 C37 SING N N 118 CD4 C36 H64 SING N N 119 CD4 C36 H65 SING N N 120 CD4 C37 C38 SING N N 121 CD4 C37 H66 SING N N 122 CD4 C37 H67 SING N N 123 CD4 C38 C39 SING N N 124 CD4 C38 H68 SING N N 125 CD4 C38 H69 SING N N 126 CD4 C39 C40 SING N N 127 CD4 C39 H70 SING N N 128 CD4 C39 H71 SING N N 129 CD4 C40 C41 SING N N 130 CD4 C40 H72 SING N N 131 CD4 C40 H73 SING N N 132 CD4 C41 C42 SING N N 133 CD4 C41 H74 SING N N 134 CD4 C41 H75 SING N N 135 CD4 C42 C43 SING N N 136 CD4 C42 H76 SING N N 137 CD4 C42 H77 SING N N 138 CD4 C43 C44 SING N N 139 CD4 C43 H78 SING N N 140 CD4 C43 H79 SING N N 141 CD4 C44 C45 SING N N 142 CD4 C44 H80 SING N N 143 CD4 C44 H81 SING N N 144 CD4 C45 C63 SING N N 145 CD4 C45 H82 SING N N 146 CD4 C45 H83 SING N N 147 CD4 O16 C46 SING N N 148 CD4 C46 O17 DOUB N N 149 CD4 C46 C47 SING N N 150 CD4 C47 C48 SING N N 151 CD4 C47 H84 SING N N 152 CD4 C47 H85 SING N N 153 CD4 C48 C49 SING N N 154 CD4 C48 H86 SING N N 155 CD4 C48 H87 SING N N 156 CD4 C49 C50 SING N N 157 CD4 C49 H88 SING N N 158 CD4 C49 H89 SING N N 159 CD4 C50 C51 SING N N 160 CD4 C50 H90 SING N N 161 CD4 C50 H91 SING N N 162 CD4 C51 C52 SING N N 163 CD4 C51 H92 SING N N 164 CD4 C51 H93 SING N N 165 CD4 C52 C53 SING N N 166 CD4 C52 H94 SING N N 167 CD4 C52 H95 SING N N 168 CD4 C53 C54 SING N N 169 CD4 C53 H96 SING N N 170 CD4 C53 H97 SING N N 171 CD4 C54 C55 SING N N 172 CD4 C54 H98 SING N N 173 CD4 C54 H99 SING N N 174 CD4 C55 C56 SING N N 175 CD4 C55 H100 SING N N 176 CD4 C55 H101 SING N N 177 CD4 C56 C57 SING N N 178 CD4 C56 H102 SING N N 179 CD4 C56 H103 SING N N 180 CD4 C57 C58 SING N N 181 CD4 C57 H104 SING N N 182 CD4 C57 H105 SING N N 183 CD4 C58 C59 SING N N 184 CD4 C58 H106 SING N N 185 CD4 C58 H107 SING N N 186 CD4 C59 H108 SING N N 187 CD4 C59 H109 SING N N 188 CD4 C59 H110 SING N N 189 CD4 C60 C61 SING N N 190 CD4 C60 H111 SING N N 191 CD4 C60 H112 SING N N 192 CD4 C61 C62 SING N N 193 CD4 C61 H113 SING N N 194 CD4 C61 H114 SING N N 195 CD4 C62 H115 SING N N 196 CD4 C62 H116 SING N N 197 CD4 C62 H117 SING N N 198 CD4 C63 C64 SING N N 199 CD4 C63 H118 SING N N 200 CD4 C63 H119 SING N N 201 CD4 C64 C65 SING N N 202 CD4 C64 H120 SING N N 203 CD4 C64 H121 SING N N 204 CD4 C65 H122 SING N N 205 CD4 C65 H123 SING N N 206 CD4 C65 H124 SING N N 207 CD4 O6 H125 SING N N 208 CD4 O11 H126 SING N N 209 # # 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 CD4 SMILES ACDLabs 10.04 "O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC" CD4 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" CD4 SMILES CACTVS 3.341 "CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC" CD4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC(CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC" CD4 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC" CD4 InChI InChI 1.03 "InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-/m1/s1" CD4 InChIKey InChI 1.03 SDCJNZZAOLRVCP-GTOSQJSUSA-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 CD4 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate (non-preferred name)" CD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CD4 "Create component" 2009-02-11 RCSB CD4 "Modify descriptor" 2011-06-04 RCSB CD4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CD4 _pdbx_chem_comp_synonyms.name tetramyristoyl-cardiolipin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##