data_L44 # _chem_comp.id L44 _chem_comp.name "(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H76 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-11 _chem_comp.pdbx_modified_date 2012-09-07 _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 625.018 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L44 _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 4EC7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 L44 C1 C1 C 0 1 N N N 17.637 61.629 14.814 -4.384 4.907 -1.310 C1 L44 1 L44 O1 O1 O 0 1 N N N 18.986 61.639 14.319 -5.127 3.898 -1.997 O1 L44 2 L44 C2 C2 C 0 1 N N S 17.440 60.422 15.722 -4.087 4.441 0.116 C2 L44 3 L44 O2 O2 O 0 1 N N N 17.146 59.284 14.884 -3.213 3.282 0.074 O2 L44 4 L44 C3 C3 C 0 1 N N N 16.373 60.769 16.789 -5.396 4.067 0.814 C3 L44 5 L44 O3 O3 O 0 1 N N N 16.906 60.545 18.115 -6.104 3.080 0.018 O3 L44 6 L44 C4 C4 C 0 1 N N N 16.584 61.506 19.137 -7.281 2.643 0.493 C4 L44 7 L44 O4 O4 O 0 1 N N N 17.383 62.651 18.873 -7.705 3.071 1.541 O4 L44 8 L44 C5 C5 C 0 1 N N N 17.011 61.062 20.542 -8.072 1.619 -0.278 C5 L44 9 L44 C6 C6 C 0 1 N N N 15.885 60.776 21.546 -9.363 1.296 0.478 C6 L44 10 L44 C7 C7 C 0 1 N N N 15.174 62.036 21.984 -10.167 0.257 -0.306 C7 L44 11 L44 C8 C8 C 0 1 N N N 13.754 61.799 22.485 -11.457 -0.066 0.450 C8 L44 12 L44 C9 C9 C 0 1 N N N 13.158 63.172 22.818 -12.261 -1.106 -0.334 C9 L44 13 L44 C10 C10 C 0 1 N N N 11.760 63.206 23.427 -13.551 -1.429 0.422 C10 L44 14 L44 C11 C11 C 0 1 N N N 11.746 63.747 24.869 -14.355 -2.468 -0.361 C11 L44 15 L44 C12 C12 C 0 1 N N N 10.324 63.975 25.409 -15.645 -2.791 0.395 C12 L44 16 L44 C13 C13 C 0 1 N N N 10.007 63.331 26.764 -16.449 -3.831 -0.389 C13 L44 17 L44 C14 C14 C 0 1 N N N 9.094 62.095 26.650 -17.739 -4.154 0.367 C14 L44 18 L44 C15 C15 C 0 1 N N N 7.594 62.377 26.460 -18.543 -5.193 -0.417 C15 L44 19 L44 C16 C16 C 0 1 N N N 7.104 61.745 25.168 -19.833 -5.516 0.340 C16 L44 20 L44 C17 C17 C 0 1 N N N 5.693 61.992 24.638 -20.637 -6.556 -0.444 C17 L44 21 L44 C18 C18 C 0 1 N N N 18.268 58.349 14.665 -1.891 3.515 0.093 C18 L44 22 L44 O18 O18 O 0 1 N N N 18.502 57.537 15.543 -1.478 4.649 0.143 O18 L44 23 L44 C19 C19 C 0 1 N N N 19.119 58.294 13.401 -0.922 2.362 0.052 C19 L44 24 L44 C20 C20 C 0 1 N N N 19.864 56.948 13.347 0.511 2.898 0.084 C20 L44 25 L44 C21 C21 C 0 1 N N N 19.832 56.210 12.002 1.494 1.727 0.042 C21 L44 26 L44 C22 C22 C 0 1 N N N 19.827 54.684 12.186 2.927 2.263 0.074 C22 L44 27 L44 C23 C23 C 0 1 N N N 18.870 53.943 11.234 3.911 1.092 0.032 C23 L44 28 L44 C24 C24 C 0 1 N N N 18.060 52.840 11.933 5.344 1.628 0.064 C24 L44 29 L44 C25 C25 C 0 1 N N N 17.122 52.008 11.042 6.327 0.457 0.022 C25 L44 30 L44 C26 C26 C 0 1 N N N 15.672 51.947 11.555 7.760 0.993 0.054 C26 L44 31 L44 C27 C27 C 0 1 N N N 14.668 51.351 10.557 8.744 -0.178 0.012 C27 L44 32 L44 C28 C28 C 0 1 N N N 13.195 51.678 10.869 10.176 0.358 0.044 C28 L44 33 L44 C29 C29 C 0 1 N N N 12.229 51.144 9.801 11.160 -0.813 0.002 C29 L44 34 L44 C30 C30 C 0 1 N N N 11.196 50.150 10.341 12.593 -0.277 0.034 C30 L44 35 L44 C31 C31 C 0 1 N N N 10.831 49.035 9.331 13.577 -1.448 -0.007 C31 L44 36 L44 C32 C32 C 0 1 N N N 11.704 47.759 9.382 15.009 -0.912 0.025 C32 L44 37 L44 C33 C33 C 0 1 N N N 12.848 47.648 8.339 15.993 -2.083 -0.017 C33 L44 38 L44 C34 C34 C 0 1 N N N 14.271 47.879 8.906 17.426 -1.547 0.015 C34 L44 39 L44 C35 C35 C 0 1 N N N 15.473 47.351 8.090 18.410 -2.718 -0.027 C35 L44 40 L44 C36 C36 C 0 1 N N N 16.431 46.322 8.742 19.842 -2.182 0.005 C36 L44 41 L44 C37 C37 C 0 1 N N N 16.343 44.921 8.081 20.826 -3.353 -0.037 C37 L44 42 L44 C38 C38 C 0 1 N N N 16.963 43.727 8.832 22.259 -2.817 -0.005 C38 L44 43 L44 C39 C39 C 0 1 N N N 16.096 42.474 8.798 23.242 -3.988 -0.047 C39 L44 44 L44 H1 H1 H 0 1 N N N 17.448 62.551 15.383 -3.447 5.089 -1.836 H1 L44 45 L44 H2 H2 H 0 1 N N N 16.936 61.570 13.968 -4.967 5.828 -1.277 H2 L44 46 L44 H3 H3 H 0 1 N N N 19.110 62.391 13.752 -5.351 4.126 -2.909 H3 L44 47 L44 H4 H4 H 0 1 N N N 18.388 60.239 16.249 -3.599 5.245 0.667 H4 L44 48 L44 H5 H5 H 0 1 N N N 16.085 61.826 16.686 -5.178 3.651 1.797 H5 L44 49 L44 H6 H6 H 0 1 N N N 15.489 60.132 16.640 -6.016 4.956 0.925 H6 L44 50 L44 H9 H9 H 0 1 N N N 17.604 60.142 20.435 -8.318 2.016 -1.263 H9 L44 51 L44 H10 H10 H 0 1 N N N 17.642 61.857 20.966 -7.480 0.711 -0.390 H10 L44 52 L44 H11 H11 H 0 1 N N N 15.154 60.103 21.075 -9.117 0.899 1.462 H11 L44 53 L44 H12 H12 H 0 1 N N N 16.317 60.287 22.432 -9.955 2.204 0.590 H12 L44 54 L44 H13 H13 H 0 1 N N N 15.755 62.498 22.795 -10.412 0.654 -1.291 H13 L44 55 L44 H14 H14 H 0 1 N N N 15.129 62.724 21.127 -9.574 -0.651 -0.418 H14 L44 56 L44 H15 H15 H 0 1 N N N 13.156 61.307 21.704 -11.211 -0.464 1.435 H15 L44 57 L44 H16 H16 H 0 1 N N N 13.772 61.167 23.385 -12.049 0.842 0.562 H16 L44 58 L44 H17 H17 H 0 1 N N N 13.839 63.663 23.529 -12.506 -0.708 -1.318 H17 L44 59 L44 H18 H18 H 0 1 N N N 13.124 63.751 21.884 -11.668 -2.014 -0.446 H18 L44 60 L44 H19 H19 H 0 1 N N N 11.122 63.850 22.804 -13.306 -1.826 1.407 H19 L44 61 L44 H20 H20 H 0 1 N N N 11.355 62.183 23.432 -14.143 -0.521 0.534 H20 L44 62 L44 H21 H21 H 0 1 N N N 12.257 63.023 25.521 -14.600 -2.071 -1.346 H21 L44 63 L44 H22 H22 H 0 1 N N N 12.287 64.704 24.890 -13.762 -3.376 -0.473 H22 L44 64 L44 H23 H23 H 0 1 N N N 10.172 65.060 25.508 -15.400 -3.188 1.380 H23 L44 65 L44 H24 H24 H 0 1 N N N 9.615 63.572 24.671 -16.237 -1.883 0.507 H24 L44 66 L44 H25 H25 H 0 1 N N N 10.953 63.025 27.235 -16.694 -3.433 -1.374 H25 L44 67 L44 H26 H26 H 0 1 N N N 9.507 64.078 27.398 -15.857 -4.739 -0.501 H26 L44 68 L44 H27 H27 H 0 1 N N N 9.211 61.505 27.571 -17.494 -4.551 1.352 H27 L44 69 L44 H28 H28 H 0 1 N N N 9.436 61.503 25.789 -18.332 -3.245 0.479 H28 L44 70 L44 H29 H29 H 0 1 N N N 7.430 63.464 26.418 -18.789 -4.796 -1.401 H29 L44 71 L44 H30 H30 H 0 1 N N N 7.034 61.954 27.307 -17.951 -6.101 -0.529 H30 L44 72 L44 H31 H31 H 0 1 N N N 7.199 60.657 25.301 -19.588 -5.913 1.324 H31 L44 73 L44 H32 H32 H 0 1 N N N 7.794 62.080 24.379 -20.426 -4.608 0.451 H32 L44 74 L44 H33 H33 H 0 1 N N N 5.553 61.441 23.696 -20.045 -7.464 -0.556 H33 L44 75 L44 H34 H34 H 0 1 N N N 4.957 61.645 25.379 -21.556 -6.786 0.094 H34 L44 76 L44 H35 H35 H 0 1 N N N 5.552 63.068 24.457 -20.883 -6.158 -1.429 H35 L44 77 L44 H36 H36 H 0 1 N N N 19.848 59.117 13.413 -1.088 1.717 0.915 H36 L44 78 L44 H37 H37 H 0 1 N N N 18.471 58.391 12.517 -1.076 1.790 -0.864 H37 L44 79 L44 H38 H38 H 0 1 N N N 19.417 56.286 14.104 0.677 3.543 -0.779 H38 L44 80 L44 H39 H39 H 0 1 N N N 20.917 57.137 13.601 0.664 3.469 0.999 H39 L44 81 L44 H40 H40 H 0 1 N N N 20.720 56.495 11.419 1.329 1.082 0.905 H40 L44 82 L44 H41 H41 H 0 1 N N N 18.924 56.505 11.456 1.341 1.155 -0.874 H41 L44 83 L44 H42 H42 H 0 1 N N N 19.527 54.461 13.221 3.093 2.908 -0.789 H42 L44 84 L44 H43 H43 H 0 1 N N N 20.847 54.311 12.011 3.081 2.834 0.989 H43 L44 85 L44 H44 H44 H 0 1 N N N 19.463 53.485 10.428 3.745 0.447 0.895 H44 L44 86 L44 H45 H45 H 0 1 N N N 18.169 54.673 10.804 3.757 0.520 -0.883 H45 L44 87 L44 H46 H46 H 0 1 N N N 17.446 53.318 12.710 5.510 2.273 -0.799 H46 L44 88 L44 H47 H47 H 0 1 N N N 18.774 52.148 12.404 5.497 2.199 0.979 H47 L44 89 L44 H48 H48 H 0 1 N N N 17.514 50.982 10.988 6.161 -0.188 0.885 H48 L44 90 L44 H49 H49 H 0 1 N N N 17.116 52.452 10.035 6.174 -0.115 -0.893 H49 L44 91 L44 H50 H50 H 0 1 N N N 15.350 52.971 11.797 7.926 1.638 -0.809 H50 L44 92 L44 H51 H51 H 0 1 N N N 15.656 51.332 12.467 7.914 1.564 0.970 H51 L44 93 L44 H52 H52 H 0 1 N N N 14.786 50.257 10.560 8.578 -0.823 0.875 H52 L44 94 L44 H53 H53 H 0 1 N N N 14.903 51.742 9.556 8.590 -0.749 -0.903 H53 L44 95 L44 H54 H54 H 0 1 N N N 13.083 52.771 10.930 10.342 1.003 -0.819 H54 L44 96 L44 H55 H55 H 0 1 N N N 12.932 51.228 11.838 10.330 0.929 0.960 H55 L44 97 L44 H56 H56 H 0 1 N N N 12.819 50.641 9.021 10.994 -1.458 0.865 H56 L44 98 L44 H57 H57 H 0 1 N N N 11.692 51.998 9.362 11.006 -1.384 -0.913 H57 L44 99 L44 H58 H58 H 0 1 N N N 10.280 50.703 10.596 12.759 0.368 -0.828 H58 L44 100 L44 H59 H59 H 0 1 N N N 11.605 49.680 11.247 12.747 0.294 0.950 H59 L44 101 L44 H60 H60 H 0 1 N N N 10.913 49.458 8.319 13.411 -2.093 0.855 H60 L44 102 L44 H61 H61 H 0 1 N N N 9.789 48.737 9.521 13.423 -2.019 -0.923 H61 L44 103 L44 H62 H62 H 0 1 N N N 11.038 46.895 9.238 15.175 -0.267 -0.838 H62 L44 104 L44 H63 H63 H 0 1 N N N 12.160 47.708 10.382 15.163 -0.341 0.940 H63 L44 105 L44 H64 H64 H 0 1 N N N 12.668 48.396 7.553 15.827 -2.728 0.846 H64 L44 106 L44 H65 H65 H 0 1 N N N 12.814 46.640 7.901 15.839 -2.654 -0.933 H65 L44 107 L44 H66 H66 H 0 1 N N N 14.311 47.399 9.895 17.592 -0.902 -0.848 H66 L44 108 L44 H67 H67 H 0 1 N N N 14.405 48.965 9.020 17.580 -0.975 0.930 H67 L44 109 L44 H68 H68 H 0 1 N N N 16.081 48.224 7.810 18.244 -3.363 0.836 H68 L44 110 L44 H69 H69 H 0 1 N N N 15.065 46.882 7.183 18.256 -3.289 -0.943 H69 L44 111 L44 H70 H70 H 0 1 N N N 16.173 46.226 9.807 20.008 -1.537 -0.858 H70 L44 112 L44 H71 H71 H 0 1 N N N 17.463 46.692 8.647 19.996 -1.610 0.920 H71 L44 113 L44 H72 H72 H 0 1 N N N 15.277 44.696 7.932 20.660 -3.998 0.826 H72 L44 114 L44 H73 H73 H 0 1 N N N 16.843 44.988 7.104 20.672 -3.924 -0.952 H73 L44 115 L44 H74 H74 H 0 1 N N N 17.934 43.492 8.372 22.424 -2.172 -0.868 H74 L44 116 L44 H75 H75 H 0 1 N N N 17.116 44.017 9.882 22.412 -2.245 0.910 H75 L44 117 L44 H76 H76 H 0 1 N N N 16.597 41.666 9.351 23.089 -4.559 -0.962 H76 L44 118 L44 H77 H77 H 0 1 N N N 15.123 42.689 9.265 24.263 -3.606 -0.024 H77 L44 119 L44 H78 H78 H 0 1 N N N 15.941 42.163 7.754 23.076 -4.633 0.816 H78 L44 120 # 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 L44 C37 C36 SING N N 1 L44 C37 C38 SING N N 2 L44 C35 C36 SING N N 3 L44 C35 C34 SING N N 4 L44 C33 C34 SING N N 5 L44 C33 C32 SING N N 6 L44 C39 C38 SING N N 7 L44 C31 C32 SING N N 8 L44 C31 C30 SING N N 9 L44 C29 C30 SING N N 10 L44 C29 C28 SING N N 11 L44 C27 C28 SING N N 12 L44 C27 C26 SING N N 13 L44 C25 C26 SING N N 14 L44 C25 C24 SING N N 15 L44 C23 C24 SING N N 16 L44 C23 C22 SING N N 17 L44 C21 C22 SING N N 18 L44 C21 C20 SING N N 19 L44 C20 C19 SING N N 20 L44 C19 C18 SING N N 21 L44 O1 C1 SING N N 22 L44 C18 O2 SING N N 23 L44 C18 O18 DOUB N N 24 L44 C1 C2 SING N N 25 L44 O2 C2 SING N N 26 L44 C2 C3 SING N N 27 L44 C3 O3 SING N N 28 L44 O3 C4 SING N N 29 L44 O4 C4 DOUB N N 30 L44 C4 C5 SING N N 31 L44 C5 C6 SING N N 32 L44 C6 C7 SING N N 33 L44 C7 C8 SING N N 34 L44 C8 C9 SING N N 35 L44 C9 C10 SING N N 36 L44 C10 C11 SING N N 37 L44 C17 C16 SING N N 38 L44 C11 C12 SING N N 39 L44 C16 C15 SING N N 40 L44 C12 C13 SING N N 41 L44 C15 C14 SING N N 42 L44 C14 C13 SING N N 43 L44 C1 H1 SING N N 44 L44 C1 H2 SING N N 45 L44 O1 H3 SING N N 46 L44 C2 H4 SING N N 47 L44 C3 H5 SING N N 48 L44 C3 H6 SING N N 49 L44 C5 H9 SING N N 50 L44 C5 H10 SING N N 51 L44 C6 H11 SING N N 52 L44 C6 H12 SING N N 53 L44 C7 H13 SING N N 54 L44 C7 H14 SING N N 55 L44 C8 H15 SING N N 56 L44 C8 H16 SING N N 57 L44 C9 H17 SING N N 58 L44 C9 H18 SING N N 59 L44 C10 H19 SING N N 60 L44 C10 H20 SING N N 61 L44 C11 H21 SING N N 62 L44 C11 H22 SING N N 63 L44 C12 H23 SING N N 64 L44 C12 H24 SING N N 65 L44 C13 H25 SING N N 66 L44 C13 H26 SING N N 67 L44 C14 H27 SING N N 68 L44 C14 H28 SING N N 69 L44 C15 H29 SING N N 70 L44 C15 H30 SING N N 71 L44 C16 H31 SING N N 72 L44 C16 H32 SING N N 73 L44 C17 H33 SING N N 74 L44 C17 H34 SING N N 75 L44 C17 H35 SING N N 76 L44 C19 H36 SING N N 77 L44 C19 H37 SING N N 78 L44 C20 H38 SING N N 79 L44 C20 H39 SING N N 80 L44 C21 H40 SING N N 81 L44 C21 H41 SING N N 82 L44 C22 H42 SING N N 83 L44 C22 H43 SING N N 84 L44 C23 H44 SING N N 85 L44 C23 H45 SING N N 86 L44 C24 H46 SING N N 87 L44 C24 H47 SING N N 88 L44 C25 H48 SING N N 89 L44 C25 H49 SING N N 90 L44 C26 H50 SING N N 91 L44 C26 H51 SING N N 92 L44 C27 H52 SING N N 93 L44 C27 H53 SING N N 94 L44 C28 H54 SING N N 95 L44 C28 H55 SING N N 96 L44 C29 H56 SING N N 97 L44 C29 H57 SING N N 98 L44 C30 H58 SING N N 99 L44 C30 H59 SING N N 100 L44 C31 H60 SING N N 101 L44 C31 H61 SING N N 102 L44 C32 H62 SING N N 103 L44 C32 H63 SING N N 104 L44 C33 H64 SING N N 105 L44 C33 H65 SING N N 106 L44 C34 H66 SING N N 107 L44 C34 H67 SING N N 108 L44 C35 H68 SING N N 109 L44 C35 H69 SING N N 110 L44 C36 H70 SING N N 111 L44 C36 H71 SING N N 112 L44 C37 H72 SING N N 113 L44 C37 H73 SING N N 114 L44 C38 H74 SING N N 115 L44 C38 H75 SING N N 116 L44 C39 H76 SING N N 117 L44 C39 H77 SING N N 118 L44 C39 H78 SING N N 119 # 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 L44 SMILES ACDLabs 12.01 "O=C(OC(CO)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC" L44 InChI InChI 1.03 "InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1" L44 InChIKey InChI 1.03 DINFAYNBAABMIP-QNGWXLTQSA-N L44 SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC" L44 SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCC" L44 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC" L44 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC" # 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 L44 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate" L44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-1-oxidanyl-3-tetradecanoyloxy-propan-2-yl] docosanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L44 "Create component" 2012-04-11 PDBJ L44 "Initial release" 2012-09-07 RCSB #