data_2A4 # _chem_comp.id 2A4 _chem_comp.name "(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H58 N6 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-16 _chem_comp.pdbx_modified_date 2015-03-13 _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 847.010 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2A4 _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 4MPV _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 2A4 O8 O8 O 0 1 N N N 29.775 -17.958 20.065 9.013 -1.125 2.135 O8 2A4 1 2A4 C36 C36 C 0 1 N N N 29.783 -16.790 20.226 8.043 -0.758 1.500 C36 2A4 2 2A4 N5 N5 N 0 1 N N N 29.549 -16.270 21.409 7.736 0.553 1.437 N5 2A4 3 2A4 C41 C41 C 0 1 N N N 29.706 -14.869 21.683 6.619 1.020 0.604 C41 2A4 4 2A4 C40 C40 C 0 1 N N N 30.826 -14.772 22.697 7.131 2.115 -0.338 C40 2A4 5 2A4 C39 C39 C 0 1 N N N 30.511 -15.568 23.940 7.806 3.215 0.484 C39 2A4 6 2A4 C42 C42 C 0 1 Y N N 31.627 -15.383 24.885 8.280 4.310 -0.436 C42 2A4 7 2A4 C47 C47 C 0 1 Y N N 32.774 -16.158 24.993 7.799 5.597 -0.285 C47 2A4 8 2A4 C46 C46 C 0 1 Y N N 33.719 -15.784 25.938 8.235 6.601 -1.129 C46 2A4 9 2A4 C48 C48 C 0 1 N N N 35.010 -16.483 26.216 7.710 8.005 -0.965 C48 2A4 10 2A4 N6 N6 N 0 1 N N N 35.335 -17.473 25.255 8.575 8.745 -0.037 N6 2A4 11 2A4 C45 C45 C 0 1 Y N N 33.523 -14.692 26.742 9.152 6.319 -2.124 C45 2A4 12 2A4 C44 C44 C 0 1 Y N N 32.396 -13.934 26.626 9.633 5.032 -2.275 C44 2A4 13 2A4 C43 C43 C 0 1 Y N N 31.461 -14.289 25.698 9.201 4.029 -1.428 C43 2A4 14 2A4 C38 C38 C 0 1 N N N 30.211 -17.003 23.580 9.001 2.630 1.240 C38 2A4 15 2A4 C37 C37 C 0 1 N N N 29.115 -17.057 22.529 8.507 1.541 2.204 C37 2A4 16 2A4 C34 C34 C 0 1 Y N N 30.061 -15.969 19.030 7.204 -1.749 0.794 C34 2A4 17 2A4 C33 C33 C 0 1 Y N N 31.255 -16.086 18.357 7.791 -2.872 0.207 C33 2A4 18 2A4 C32 C32 C 0 1 Y N N 31.496 -15.320 17.225 7.005 -3.796 -0.452 C32 2A4 19 2A4 C31 C31 C 0 1 Y N N 30.539 -14.438 16.773 5.637 -3.613 -0.535 C31 2A4 20 2A4 C35 C35 C 0 1 Y N N 29.108 -15.106 18.564 5.823 -1.569 0.716 C35 2A4 21 2A4 C30 C30 C 0 1 Y N N 29.340 -14.333 17.452 5.044 -2.499 0.046 C30 2A4 22 2A4 N4 N4 N 0 1 N N N 28.349 -13.511 17.083 3.659 -2.319 -0.040 N4 2A4 23 2A4 C29 C29 C 0 1 N N N 28.372 -12.738 16.021 2.847 -3.388 -0.162 C29 2A4 24 2A4 O7 O7 O 0 1 N N N 29.167 -12.791 15.134 3.311 -4.508 -0.136 O7 2A4 25 2A4 C1 C1 C 0 1 N N S 27.297 -11.718 15.948 1.362 -3.191 -0.333 C1 2A4 26 2A4 O6 O6 O 0 1 N N N 27.003 -11.415 14.598 1.102 -2.291 -1.412 O6 2A4 27 2A4 C2 C2 C 0 1 N N N 27.529 -10.466 16.801 0.739 -2.659 0.973 C2 2A4 28 2A4 C28 C28 C 0 1 N N N 27.211 -9.166 16.082 0.030 -1.327 0.721 C28 2A4 29 2A4 C3 C3 C 0 1 N N N 28.920 -10.293 17.383 1.816 -2.492 2.047 C3 2A4 30 2A4 O3 O3 O 0 1 N N N 26.188 -12.376 16.506 0.712 -4.457 -0.567 O3 2A4 31 2A4 C4 C4 C 0 1 N N R 25.665 -11.686 17.612 -0.541 -4.360 0.145 C4 2A4 32 2A4 O1 O1 O 0 1 N N N 26.630 -10.688 17.869 -0.213 -3.669 1.369 O1 2A4 33 2A4 C5 C5 C 0 1 N N N 25.537 -12.577 18.838 -1.090 -5.755 0.450 C5 2A4 34 2A4 C7 C7 C 0 1 N N N 25.363 -14.034 18.471 -0.119 -6.494 1.374 C7 2A4 35 2A4 O2 O2 O 0 1 N N N 26.762 -12.446 19.558 -2.361 -5.637 1.092 O2 2A4 36 2A4 C6 C6 C 0 1 N N N 24.393 -12.155 19.744 -1.249 -6.538 -0.855 C6 2A4 37 2A4 C8 C8 C 0 1 N N N 24.460 -10.919 17.176 -1.540 -3.565 -0.656 C8 2A4 38 2A4 O4 O4 O 0 1 N N N 23.380 -11.414 16.921 -1.408 -3.459 -1.857 O4 2A4 39 2A4 N1 N1 N 0 1 N N N 24.736 -9.630 17.120 -2.580 -2.972 -0.037 N1 2A4 40 2A4 C9 C9 C 0 1 Y N N 24.097 -8.746 16.358 -3.560 -2.315 -0.790 C9 2A4 41 2A4 C14 C14 C 0 1 Y N N 22.743 -8.821 16.293 -4.863 -2.246 -0.322 C14 2A4 42 2A4 C13 C13 C 0 1 Y N N 22.039 -7.935 15.542 -5.836 -1.590 -1.076 C13 2A4 43 2A4 C12 C12 C 0 1 Y N N 22.673 -6.934 14.855 -5.490 -1.007 -2.297 C12 2A4 44 2A4 C11 C11 C 0 1 Y N N 24.041 -6.851 14.934 -4.191 -1.082 -2.754 C11 2A4 45 2A4 C10 C10 C 0 1 Y N N 24.764 -7.753 15.683 -3.225 -1.727 -2.004 C10 2A4 46 2A4 C15 C15 C 0 1 N N N 20.581 -8.150 15.550 -7.228 -1.512 -0.585 C15 2A4 47 2A4 O5 O5 O 0 1 N N N 19.922 -7.369 16.174 -7.709 -2.445 0.029 O5 2A4 48 2A4 N2 N2 N 0 1 N N N 20.068 -9.196 14.925 -7.964 -0.407 -0.817 N2 2A4 49 2A4 C20 C20 C 0 1 N N N 18.672 -9.505 14.970 -9.376 -0.350 -0.414 C20 2A4 50 2A4 C19 C19 C 0 1 N N N 18.196 -9.269 13.567 -9.592 0.897 0.449 C19 2A4 51 2A4 C18 C18 C 0 1 N N N 18.958 -10.155 12.616 -9.106 2.131 -0.314 C18 2A4 52 2A4 C17 C17 C 0 1 N N N 20.430 -9.855 12.722 -7.609 1.997 -0.603 C17 2A4 53 2A4 C16 C16 C 0 1 N N N 20.857 -10.122 14.147 -7.368 0.765 -1.473 C16 2A4 54 2A4 C21 C21 C 0 1 Y N N 18.535 -9.991 11.222 -9.348 3.365 0.516 C21 2A4 55 2A4 C26 C26 C 0 1 Y N N 18.307 -8.769 10.643 -10.163 4.373 0.035 C26 2A4 56 2A4 C25 C25 C 0 1 Y N N 17.932 -8.696 9.327 -10.386 5.505 0.796 C25 2A4 57 2A4 C27 C27 C 0 1 N N N 17.676 -7.396 8.647 -11.274 6.603 0.271 C27 2A4 58 2A4 N3 N3 N 0 1 N N N 16.465 -6.853 9.179 -12.661 6.352 0.685 N3 2A4 59 2A4 C24 C24 C 0 1 Y N N 17.773 -9.828 8.591 -9.793 5.630 2.039 C24 2A4 60 2A4 C23 C23 C 0 1 Y N N 18.001 -11.030 9.173 -8.979 4.622 2.520 C23 2A4 61 2A4 C22 C22 C 0 1 Y N N 18.377 -11.122 10.481 -8.760 3.488 1.761 C22 2A4 62 2A4 H1 H1 H 0 1 N N N 29.973 -14.326 20.764 6.227 0.189 0.019 H1 2A4 63 2A4 H2 H2 H 0 1 N N N 28.776 -14.453 22.098 5.833 1.425 1.241 H2 2A4 64 2A4 H3 H3 H 0 1 N N N 31.751 -15.161 22.247 7.852 1.687 -1.035 H3 2A4 65 2A4 H4 H4 H 0 1 N N N 30.968 -13.717 22.974 6.294 2.537 -0.894 H4 2A4 66 2A4 H5 H5 H 0 1 N N N 29.604 -15.139 24.392 7.091 3.625 1.198 H5 2A4 67 2A4 H6 H6 H 0 1 N N N 32.926 -17.022 24.363 7.083 5.818 0.493 H6 2A4 68 2A4 H7 H7 H 0 1 N N N 34.940 -16.965 27.202 7.702 8.505 -1.933 H7 2A4 69 2A4 H8 H8 H 0 1 N N N 35.815 -15.734 26.230 6.696 7.969 -0.565 H8 2A4 70 2A4 H9 H9 H 0 1 N N N 36.206 -17.901 25.498 8.244 9.690 0.090 H9 2A4 71 2A4 H10 H10 H 0 1 N N N 34.616 -18.168 25.236 8.651 8.267 0.848 H10 2A4 72 2A4 H12 H12 H 0 1 N N N 34.270 -14.429 27.476 9.492 7.104 -2.783 H12 2A4 73 2A4 H13 H13 H 0 1 N N N 32.246 -13.070 27.256 10.350 4.811 -3.052 H13 2A4 74 2A4 H14 H14 H 0 1 N N N 30.566 -13.693 25.600 9.581 3.024 -1.543 H14 2A4 75 2A4 H15 H15 H 0 1 N N N 29.880 -17.543 24.480 9.705 2.198 0.528 H15 2A4 76 2A4 H16 H16 H 0 1 N N N 31.121 -17.477 23.182 9.495 3.419 1.806 H16 2A4 77 2A4 H17 H17 H 0 1 N N N 28.182 -16.644 22.939 7.871 1.987 2.968 H17 2A4 78 2A4 H18 H18 H 0 1 N N N 28.948 -18.098 22.214 9.360 1.053 2.674 H18 2A4 79 2A4 H19 H19 H 0 1 N N N 32.007 -16.776 18.710 8.859 -3.017 0.269 H19 2A4 80 2A4 H20 H20 H 0 1 N N N 32.434 -15.415 16.698 7.460 -4.664 -0.905 H20 2A4 81 2A4 H21 H21 H 0 1 N N N 30.724 -13.835 15.897 5.028 -4.339 -1.052 H21 2A4 82 2A4 H22 H22 H 0 1 N N N 28.160 -15.031 19.077 5.363 -0.704 1.172 H22 2A4 83 2A4 H23 H23 H 0 1 N N N 27.531 -13.484 17.658 3.283 -1.425 -0.011 H23 2A4 84 2A4 H24 H24 H 0 1 N N N 27.678 -11.778 14.037 1.451 -2.587 -2.264 H24 2A4 85 2A4 H25 H25 H 0 1 N N N 27.402 -8.318 16.756 -0.795 -1.481 0.025 H25 2A4 86 2A4 H26 H26 H 0 1 N N N 27.848 -9.075 15.190 -0.356 -0.937 1.662 H26 2A4 87 2A4 H27 H27 H 0 1 N N N 26.153 -9.164 15.780 0.736 -0.615 0.294 H27 2A4 88 2A4 H28 H28 H 0 1 N N N 28.959 -9.364 17.971 2.499 -1.694 1.756 H28 2A4 89 2A4 H29 H29 H 0 1 N N N 29.154 -11.148 18.034 1.345 -2.239 2.997 H29 2A4 90 2A4 H30 H30 H 0 1 N N N 29.655 -10.242 16.566 2.370 -3.425 2.154 H30 2A4 91 2A4 H31 H31 H 0 1 N N N 25.275 -14.636 19.388 -0.006 -5.937 2.303 H31 2A4 92 2A4 H32 H32 H 0 1 N N N 24.452 -14.153 17.866 -0.511 -7.488 1.592 H32 2A4 93 2A4 H33 H33 H 0 1 N N N 26.235 -14.373 17.892 0.850 -6.585 0.884 H33 2A4 94 2A4 H34 H34 H 0 1 N N N 26.731 -12.988 20.338 -2.770 -6.484 1.316 H34 2A4 95 2A4 H35 H35 H 0 1 N N N 24.344 -12.829 20.612 -0.268 -6.699 -1.304 H35 2A4 96 2A4 H36 H36 H 0 1 N N N 24.560 -11.124 20.089 -1.715 -7.501 -0.646 H36 2A4 97 2A4 H37 H37 H 0 1 N N N 23.446 -12.206 19.187 -1.876 -5.972 -1.544 H37 2A4 98 2A4 H38 H38 H 0 1 N N N 25.482 -9.292 17.694 -2.649 -3.000 0.930 H38 2A4 99 2A4 H39 H39 H 0 1 N N N 22.222 -9.591 16.843 -5.124 -2.698 0.623 H39 2A4 100 2A4 H40 H40 H 0 1 N N N 22.110 -6.226 14.265 -6.242 -0.502 -2.886 H40 2A4 101 2A4 H41 H41 H 0 1 N N N 24.558 -6.067 14.401 -3.926 -0.631 -3.699 H41 2A4 102 2A4 H42 H42 H 0 1 N N N 25.840 -7.680 15.739 -2.209 -1.782 -2.367 H42 2A4 103 2A4 H43 H43 H 0 1 N N N 18.149 -8.843 15.676 -10.007 -0.294 -1.301 H43 2A4 104 2A4 H44 H44 H 0 1 N N N 18.514 -10.553 15.264 -9.629 -1.242 0.159 H44 2A4 105 2A4 H45 H45 H 0 1 N N N 18.361 -8.216 13.297 -10.653 1.004 0.675 H45 2A4 106 2A4 H46 H46 H 0 1 N N N 17.123 -9.500 13.501 -9.031 0.798 1.378 H46 2A4 107 2A4 H47 H47 H 0 1 N N N 18.797 -11.201 12.915 -9.651 2.213 -1.254 H47 2A4 108 2A4 H48 H48 H 0 1 N N N 20.994 -10.503 12.035 -7.258 2.887 -1.125 H48 2A4 109 2A4 H49 H49 H 0 1 N N N 20.616 -8.801 12.467 -7.065 1.888 0.336 H49 2A4 110 2A4 H50 H50 H 0 1 N N N 20.637 -11.161 14.434 -6.297 0.609 -1.599 H50 2A4 111 2A4 H51 H51 H 0 1 N N N 21.932 -9.926 14.277 -7.836 0.909 -2.447 H51 2A4 112 2A4 H52 H52 H 0 1 N N N 18.423 -7.866 11.223 -10.626 4.275 -0.936 H52 2A4 113 2A4 H53 H53 H 0 1 N N N 17.570 -7.555 7.564 -10.943 7.561 0.672 H53 2A4 114 2A4 H54 H54 H 0 1 N N N 18.510 -6.705 8.836 -11.218 6.627 -0.818 H54 2A4 115 2A4 H55 H55 H 0 1 N N N 16.270 -5.977 8.738 -12.728 6.261 1.688 H55 2A4 116 2A4 H56 H56 H 0 1 N N N 15.712 -7.488 9.008 -13.276 7.075 0.345 H56 2A4 117 2A4 H58 H58 H 0 1 N N N 17.469 -9.770 7.556 -9.964 6.516 2.632 H58 2A4 118 2A4 H59 H59 H 0 1 N N N 17.883 -11.932 8.591 -8.516 4.720 3.491 H59 2A4 119 2A4 H60 H60 H 0 1 N N N 18.549 -12.090 10.928 -8.124 2.701 2.137 H60 2A4 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 2A4 C24 C23 DOUB Y N 1 2A4 C24 C25 SING Y N 2 2A4 C27 N3 SING N N 3 2A4 C27 C25 SING N N 4 2A4 C23 C22 SING Y N 5 2A4 C25 C26 DOUB Y N 6 2A4 C22 C21 DOUB Y N 7 2A4 C26 C21 SING Y N 8 2A4 C21 C18 SING N N 9 2A4 C18 C17 SING N N 10 2A4 C18 C19 SING N N 11 2A4 C17 C16 SING N N 12 2A4 C19 C20 SING N N 13 2A4 C16 N2 SING N N 14 2A4 O6 C1 SING N N 15 2A4 C12 C11 DOUB Y N 16 2A4 C12 C13 SING Y N 17 2A4 N2 C20 SING N N 18 2A4 N2 C15 SING N N 19 2A4 C11 C10 SING Y N 20 2A4 O7 C29 DOUB N N 21 2A4 C13 C15 SING N N 22 2A4 C13 C14 DOUB Y N 23 2A4 C15 O5 DOUB N N 24 2A4 C10 C9 DOUB Y N 25 2A4 C1 C29 SING N N 26 2A4 C1 O3 SING N N 27 2A4 C1 C2 SING N N 28 2A4 C29 N4 SING N N 29 2A4 C28 C2 SING N N 30 2A4 C14 C9 SING Y N 31 2A4 C9 N1 SING N N 32 2A4 O3 C4 SING N N 33 2A4 C31 C32 DOUB Y N 34 2A4 C31 C30 SING Y N 35 2A4 C2 C3 SING N N 36 2A4 C2 O1 SING N N 37 2A4 O4 C8 DOUB N N 38 2A4 N4 C30 SING N N 39 2A4 N1 C8 SING N N 40 2A4 C8 C4 SING N N 41 2A4 C32 C33 SING Y N 42 2A4 C30 C35 DOUB Y N 43 2A4 C4 O1 SING N N 44 2A4 C4 C5 SING N N 45 2A4 C33 C34 DOUB Y N 46 2A4 C7 C5 SING N N 47 2A4 C35 C34 SING Y N 48 2A4 C5 O2 SING N N 49 2A4 C5 C6 SING N N 50 2A4 C34 C36 SING N N 51 2A4 O8 C36 DOUB N N 52 2A4 C36 N5 SING N N 53 2A4 N5 C41 SING N N 54 2A4 N5 C37 SING N N 55 2A4 C41 C40 SING N N 56 2A4 C37 C38 SING N N 57 2A4 C40 C39 SING N N 58 2A4 C38 C39 SING N N 59 2A4 C39 C42 SING N N 60 2A4 C42 C47 DOUB Y N 61 2A4 C42 C43 SING Y N 62 2A4 C47 C46 SING Y N 63 2A4 N6 C48 SING N N 64 2A4 C43 C44 DOUB Y N 65 2A4 C46 C48 SING N N 66 2A4 C46 C45 DOUB Y N 67 2A4 C44 C45 SING Y N 68 2A4 C41 H1 SING N N 69 2A4 C41 H2 SING N N 70 2A4 C40 H3 SING N N 71 2A4 C40 H4 SING N N 72 2A4 C39 H5 SING N N 73 2A4 C47 H6 SING N N 74 2A4 C48 H7 SING N N 75 2A4 C48 H8 SING N N 76 2A4 N6 H9 SING N N 77 2A4 N6 H10 SING N N 78 2A4 C45 H12 SING N N 79 2A4 C44 H13 SING N N 80 2A4 C43 H14 SING N N 81 2A4 C38 H15 SING N N 82 2A4 C38 H16 SING N N 83 2A4 C37 H17 SING N N 84 2A4 C37 H18 SING N N 85 2A4 C33 H19 SING N N 86 2A4 C32 H20 SING N N 87 2A4 C31 H21 SING N N 88 2A4 C35 H22 SING N N 89 2A4 N4 H23 SING N N 90 2A4 O6 H24 SING N N 91 2A4 C28 H25 SING N N 92 2A4 C28 H26 SING N N 93 2A4 C28 H27 SING N N 94 2A4 C3 H28 SING N N 95 2A4 C3 H29 SING N N 96 2A4 C3 H30 SING N N 97 2A4 C7 H31 SING N N 98 2A4 C7 H32 SING N N 99 2A4 C7 H33 SING N N 100 2A4 O2 H34 SING N N 101 2A4 C6 H35 SING N N 102 2A4 C6 H36 SING N N 103 2A4 C6 H37 SING N N 104 2A4 N1 H38 SING N N 105 2A4 C14 H39 SING N N 106 2A4 C12 H40 SING N N 107 2A4 C11 H41 SING N N 108 2A4 C10 H42 SING N N 109 2A4 C20 H43 SING N N 110 2A4 C20 H44 SING N N 111 2A4 C19 H45 SING N N 112 2A4 C19 H46 SING N N 113 2A4 C18 H47 SING N N 114 2A4 C17 H48 SING N N 115 2A4 C17 H49 SING N N 116 2A4 C16 H50 SING N N 117 2A4 C16 H51 SING N N 118 2A4 C26 H52 SING N N 119 2A4 C27 H53 SING N N 120 2A4 C27 H54 SING N N 121 2A4 N3 H55 SING N N 122 2A4 N3 H56 SING N N 123 2A4 C24 H58 SING N N 124 2A4 C23 H59 SING N N 125 2A4 C22 H60 SING N N 126 # 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 2A4 SMILES ACDLabs 12.01 "O=C(Nc3cc(C(=O)N2CCC(c1cccc(c1)CN)CC2)ccc3)C4(OC(C(O)(O4)C(=O)Nc7cc(C(=O)N6CCC(c5cccc(c5)CN)CC6)ccc7)(C)C)C(O)(C)C" 2A4 InChI InChI 1.03 ;InChI=1S/C48H58N6O8/c1-45(2,59)48(44(58)52-40-16-8-14-38(28-40)42(56)54-23-19-34(20-24-54)36-12-6-10-32(26-36)30-50)61-46(3,4)47(60,62-48)43(57)51-39-15-7-13-37(27-39)41(55)53-21-17-33(18-22-53)35-11-5-9-31(25-35)29-49/h5-16,25-28,33-34,59-60H,17-24,29-30,49-50H2,1-4H3,(H,51,57)(H,52,58)/t47-,48+/m1/s1 ; 2A4 InChIKey InChI 1.03 UQBHGHYHMDIPAL-QGSYYBFSSA-N 2A4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)[C@]1(OC(C)(C)[C@](O)(O1)C(=O)Nc2cccc(c2)C(=O)N3CC[C@@H](CC3)c4cccc(CN)c4)C(=O)Nc5cccc(c5)C(=O)N6CC[C@H](CC6)c7cccc(CN)c7" 2A4 SMILES CACTVS 3.385 "CC(C)(O)[C]1(OC(C)(C)[C](O)(O1)C(=O)Nc2cccc(c2)C(=O)N3CC[CH](CC3)c4cccc(CN)c4)C(=O)Nc5cccc(c5)C(=O)N6CC[CH](CC6)c7cccc(CN)c7" 2A4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@](O[C@@](O1)(C(=O)Nc2cccc(c2)C(=O)N3CCC(CC3)c4cccc(c4)CN)C(C)(C)O)(C(=O)Nc5cccc(c5)C(=O)N6CCC(CC6)c7cccc(c7)CN)O)C" 2A4 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(OC(O1)(C(=O)Nc2cccc(c2)C(=O)N3CCC(CC3)c4cccc(c4)CN)C(C)(C)O)(C(=O)Nc5cccc(c5)C(=O)N6CCC(CC6)c7cccc(c7)CN)O)C" # 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 2A4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide" 2A4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,4S)-N2,N4-bis[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonylphenyl]-5,5-dimethyl-4-oxidanyl-2-(2-oxidanylpropan-2-yl)-1,3-dioxolane-2,4-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2A4 "Create component" 2013-09-16 RCSB 2A4 "Initial release" 2015-03-18 RCSB #