data_X00 # _chem_comp.id X00 _chem_comp.name "{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H58 N4 O3 S2 Si2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-17 _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 811.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X00 _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 4MQA _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 X00 O2 O2 O 0 1 N N N 16.426 -13.590 -15.926 5.679 4.172 0.955 O2 X00 1 X00 C33 C33 C 0 1 N N N 17.607 -13.730 -15.608 5.034 3.310 0.389 C33 X00 2 X00 N2 N2 N 0 1 N N N 18.264 -12.707 -14.964 5.618 2.142 0.055 N2 X00 3 X00 C38 C38 C 0 1 N N N 19.458 -12.874 -14.122 4.823 1.041 -0.507 C38 X00 4 X00 C37 C37 C 0 1 N N N 18.964 -12.659 -12.677 5.068 -0.220 0.328 C37 X00 5 X00 C36 C36 C 0 1 N N N 18.313 -11.294 -12.578 6.571 -0.500 0.393 C36 X00 6 X00 C39 C39 C 0 1 Y N N 17.832 -11.077 -11.169 6.813 -1.759 1.185 C39 X00 7 X00 C45 C45 C 0 1 Y N N 16.580 -11.520 -10.757 7.447 -2.836 0.594 C45 X00 8 X00 C43 C43 C 0 1 Y N N 16.200 -11.326 -9.433 7.669 -3.991 1.320 C43 X00 9 X00 C44 C44 C 0 1 N N N 14.871 -11.771 -8.937 8.360 -5.165 0.676 C44 X00 10 X00 N3 N3 N 0 1 N N N 13.812 -10.924 -9.437 9.810 -5.051 0.878 N3 X00 11 X00 C42 C42 C 0 1 Y N N 17.052 -10.695 -8.554 7.258 -4.068 2.638 C42 X00 12 X00 C41 C41 C 0 1 Y N N 18.275 -10.261 -8.951 6.624 -2.991 3.229 C41 X00 13 X00 C40 C40 C 0 1 Y N N 18.693 -10.464 -10.238 6.406 -1.835 2.504 C40 X00 14 X00 C35 C35 C 0 1 N N N 17.205 -11.063 -13.637 7.281 0.674 1.071 C35 X00 15 X00 C34 C34 C 0 1 N N N 17.796 -11.345 -15.005 7.062 1.947 0.240 C34 X00 16 X00 C3 C3 C 0 1 Y N N 18.303 -15.058 -15.914 3.609 3.541 0.072 C3 X00 17 X00 C2 C2 C 0 1 Y N N 17.843 -16.275 -15.406 2.809 4.278 0.946 C2 X00 18 X00 C4 C4 C 0 1 Y N N 19.467 -15.064 -16.679 3.060 3.027 -1.104 C4 X00 19 X00 C5 C5 C 0 1 Y N N 20.158 -16.270 -16.945 1.729 3.245 -1.398 C5 X00 20 X00 C6 C6 C 0 1 Y N N 19.679 -17.473 -16.438 0.935 3.970 -0.530 C6 X00 21 X00 C1 C1 C 0 1 Y N N 18.536 -17.488 -15.662 1.472 4.491 0.642 C1 X00 22 X00 S S S 0 1 N N N 17.981 -19.009 -15.090 0.454 5.415 1.744 S X00 23 X00 C C C 0 1 N N N 16.243 -18.891 -15.283 1.597 5.857 3.081 C X00 24 X00 SI1 SI1 SI 0 0 N N N 21.679 -16.267 -18.008 0.999 2.556 -2.973 SI1 X00 25 X00 C8 C8 C 0 1 N N N 21.371 -17.392 -19.427 -0.472 3.582 -3.477 C8 X00 26 X00 C9 C9 C 0 1 N N N 21.610 -14.513 -18.560 2.281 2.603 -4.324 C9 X00 27 X00 O O O 0 1 N N N 23.240 -16.589 -17.389 0.527 1.015 -2.726 O X00 28 X00 SI2 SI2 SI 0 0 N N N 24.766 -15.898 -17.354 -0.152 0.755 -1.265 SI2 X00 29 X00 C11 C11 C 0 1 N N N 25.130 -15.292 -15.638 1.140 0.948 0.063 C11 X00 30 X00 C12 C12 C 0 1 N N N 24.777 -14.493 -18.561 -1.518 1.991 -0.988 C12 X00 31 X00 C13 C13 C 0 1 Y N N 26.329 -16.811 -17.882 -0.855 -0.974 -1.204 C13 X00 32 X00 C19 C19 C 0 1 Y N N 27.015 -16.443 -19.070 -2.157 -1.202 -1.600 C19 X00 33 X00 C18 C18 C 0 1 Y N N 28.171 -17.104 -19.451 -2.685 -2.493 -1.556 C18 X00 34 X00 C17 C17 C 0 1 Y N N 28.644 -18.122 -18.629 -1.893 -3.551 -1.110 C17 X00 35 X00 C15 C15 C 0 1 Y N N 27.955 -18.480 -17.455 -0.585 -3.312 -0.714 C15 X00 36 X00 S1 S1 S 0 1 N N N 28.475 -19.668 -16.356 0.421 -4.644 -0.150 S1 X00 37 X00 C16 C16 C 0 1 N N N 30.197 -19.379 -16.340 -0.686 -6.075 -0.276 C16 X00 38 X00 C14 C14 C 0 1 Y N N 26.800 -17.830 -17.109 -0.067 -2.023 -0.767 C14 X00 39 X00 C20 C20 C 0 1 N N N 28.898 -16.728 -20.732 -4.081 -2.739 -1.980 C20 X00 40 X00 O1 O1 O 0 1 N N N 30.051 -16.292 -20.637 -4.357 -3.740 -2.612 O1 X00 41 X00 N N N 0 1 N N N 28.310 -16.920 -21.934 -5.047 -1.853 -1.664 N X00 42 X00 C25 C25 C 0 1 N N N 27.204 -17.869 -22.166 -4.720 -0.612 -0.949 C25 X00 43 X00 C24 C24 C 0 1 N N N 27.816 -19.048 -22.968 -5.607 -0.513 0.296 C24 X00 44 X00 C23 C23 C 0 1 N N N 28.306 -18.506 -24.305 -7.075 -0.632 -0.118 C23 X00 45 X00 C22 C22 C 0 1 N N N 29.341 -17.360 -24.107 -7.314 -1.994 -0.773 C22 X00 46 X00 C21 C21 C 0 1 N N N 28.758 -16.274 -23.170 -6.445 -2.108 -2.036 C21 X00 47 X00 C26 C26 C 0 1 Y N N 28.771 -19.605 -25.185 -7.951 -0.501 1.102 C26 X00 48 X00 C32 C32 C 0 1 Y N N 30.098 -20.138 -25.050 -8.882 0.517 1.179 C32 X00 49 X00 C30 C30 C 0 1 Y N N 30.502 -21.150 -25.893 -9.684 0.637 2.298 C30 X00 50 X00 C31 C31 C 0 1 N N N 31.871 -21.778 -25.766 -10.699 1.748 2.382 C31 X00 51 X00 N1 N1 N 0 1 N N N 32.962 -20.879 -25.996 -11.976 1.289 1.819 N1 X00 52 X00 C29 C29 C 0 1 Y N N 29.600 -21.668 -26.842 -9.556 -0.262 3.340 C29 X00 53 X00 C28 C28 C 0 1 Y N N 28.305 -21.163 -26.974 -8.625 -1.281 3.263 C28 X00 54 X00 C27 C27 C 0 1 Y N N 27.887 -20.138 -26.146 -7.826 -1.404 2.141 C27 X00 55 X00 H1 H1 H 0 1 N N N 19.876 -13.884 -14.241 3.765 1.302 -0.474 H1 X00 56 X00 H2 H2 H 0 1 N N N 20.223 -12.128 -14.384 5.125 0.861 -1.538 H2 X00 57 X00 H3 H3 H 0 1 N N N 18.231 -13.437 -12.418 4.681 -0.069 1.336 H3 X00 58 X00 H4 H4 H 0 1 N N N 19.816 -12.713 -11.984 4.559 -1.066 -0.134 H4 X00 59 X00 H5 H5 H 0 1 N N N 19.097 -10.547 -12.773 6.961 -0.625 -0.617 H5 X00 60 X00 H6 H6 H 0 1 N N N 15.913 -12.007 -11.454 7.768 -2.775 -0.435 H6 X00 61 X00 H7 H7 H 0 1 N N N 14.869 -11.736 -7.838 8.001 -6.090 1.127 H7 X00 62 X00 H8 H8 H 0 1 N N N 14.692 -12.804 -9.271 8.142 -5.174 -0.392 H8 X00 63 X00 H9 H9 H 0 1 N N N 12.933 -11.247 -9.087 10.296 -5.828 0.455 H9 X00 64 X00 H10 H10 H 0 1 N N N 13.966 -9.984 -9.133 10.157 -4.172 0.526 H10 X00 65 X00 H12 H12 H 0 1 N N N 16.741 -10.543 -7.531 7.432 -4.971 3.205 H12 X00 66 X00 H13 H13 H 0 1 N N N 18.920 -9.754 -8.249 6.303 -3.052 4.258 H13 X00 67 X00 H14 H14 H 0 1 N N N 19.683 -10.154 -10.540 5.915 -0.992 2.967 H14 X00 68 X00 H15 H15 H 0 1 N N N 16.855 -10.021 -13.589 6.874 0.816 2.072 H15 X00 69 X00 H16 H16 H 0 1 N N N 16.361 -11.743 -13.448 8.348 0.463 1.139 H16 X00 70 X00 H17 H17 H 0 1 N N N 18.632 -10.660 -15.208 7.544 1.839 -0.732 H17 X00 71 X00 H18 H18 H 0 1 N N N 17.028 -11.228 -15.784 7.483 2.805 0.765 H18 X00 72 X00 H19 H19 H 0 1 N N N 16.944 -16.294 -14.808 3.229 4.681 1.855 H19 X00 73 X00 H20 H20 H 0 1 N N N 19.848 -14.134 -17.075 3.678 2.460 -1.785 H20 X00 74 X00 H21 H21 H 0 1 N N N 20.200 -18.395 -16.651 -0.106 4.137 -0.766 H21 X00 75 X00 H22 H22 H 0 1 N N N 15.772 -19.825 -14.943 1.992 4.949 3.537 H22 X00 76 X00 H23 H23 H 0 1 N N N 15.864 -18.050 -14.684 2.420 6.447 2.676 H23 X00 77 X00 H24 H24 H 0 1 N N N 16.002 -18.724 -16.343 1.067 6.441 3.833 H24 X00 78 X00 H25 H25 H 0 1 N N N 21.415 -18.436 -19.084 -1.099 3.770 -2.606 H25 X00 79 X00 H26 H26 H 0 1 N N N 20.376 -17.186 -19.849 -0.128 4.532 -3.888 H26 X00 80 X00 H27 H27 H 0 1 N N N 22.137 -17.227 -20.199 -1.048 3.046 -4.231 H27 X00 81 X00 H28 H28 H 0 1 N N N 21.796 -13.850 -17.702 1.831 2.285 -5.264 H28 X00 82 X00 H29 H29 H 0 1 N N N 22.377 -14.340 -19.329 2.661 3.619 -4.429 H29 X00 83 X00 H30 H30 H 0 1 N N N 20.616 -14.300 -18.979 3.102 1.933 -4.070 H30 X00 84 X00 H31 H31 H 0 1 N N N 25.119 -16.141 -14.939 1.420 1.998 0.147 H31 X00 85 X00 H32 H32 H 0 1 N N N 26.121 -14.816 -15.620 0.736 0.603 1.015 H32 X00 86 X00 H33 H33 H 0 1 N N N 24.366 -14.560 -15.338 2.018 0.357 -0.195 H33 X00 87 X00 H34 H34 H 0 1 N N N 23.904 -13.848 -18.382 -2.224 1.945 -1.817 H34 X00 88 X00 H35 H35 H 0 1 N N N 25.699 -13.907 -18.433 -2.035 1.758 -0.057 H35 X00 89 X00 H36 H36 H 0 1 N N N 24.735 -14.890 -19.586 -1.094 2.994 -0.927 H36 X00 90 X00 H37 H37 H 0 1 N N N 26.632 -15.640 -19.682 -2.768 -0.380 -1.944 H37 X00 91 X00 H38 H38 H 0 1 N N N 29.551 -18.644 -18.895 -2.296 -4.552 -1.074 H38 X00 92 X00 H39 H39 H 0 1 N N N 30.682 -20.090 -15.655 -1.560 -5.914 0.355 H39 X00 93 X00 H40 H40 H 0 1 N N N 30.601 -19.513 -17.354 -1.004 -6.199 -1.311 H40 X00 94 X00 H41 H41 H 0 1 N N N 30.393 -18.351 -16.000 -0.161 -6.971 0.053 H41 X00 95 X00 H42 H42 H 0 1 N N N 26.261 -18.126 -16.221 0.952 -1.839 -0.463 H42 X00 96 X00 H43 H43 H 0 1 N N N 26.402 -17.388 -22.745 -3.672 -0.628 -0.650 H43 X00 97 X00 H44 H44 H 0 1 N N N 26.800 -18.227 -21.208 -4.902 0.243 -1.599 H44 X00 98 X00 H45 H45 H 0 1 N N N 27.052 -19.821 -23.136 -5.357 -1.319 0.986 H45 X00 99 X00 H46 H46 H 0 1 N N N 28.659 -19.481 -22.410 -5.443 0.448 0.784 H46 X00 100 X00 H47 H47 H 0 1 N N N 27.434 -18.049 -24.795 -7.320 0.160 -0.826 H47 X00 101 X00 H48 H48 H 0 1 N N N 30.259 -17.771 -23.661 -7.048 -2.786 -0.073 H48 X00 102 X00 H49 H49 H 0 1 N N N 29.577 -16.910 -25.083 -8.365 -2.087 -1.047 H49 X00 103 X00 H50 H50 H 0 1 N N N 29.533 -15.528 -22.939 -6.773 -1.374 -2.772 H50 X00 104 X00 H51 H51 H 0 1 N N N 27.907 -15.779 -23.660 -6.535 -3.111 -2.452 H51 X00 105 X00 H52 H52 H 0 1 N N N 30.770 -19.751 -24.298 -8.982 1.220 0.364 H52 X00 106 X00 H53 H53 H 0 1 N N N 31.942 -22.598 -26.496 -10.843 2.031 3.425 H53 X00 107 X00 H54 H54 H 0 1 N N N 31.969 -22.184 -24.748 -10.342 2.610 1.818 H54 X00 108 X00 H55 H55 H 0 1 N N N 33.827 -21.370 -25.893 -12.673 2.016 1.863 H55 X00 109 X00 H56 H56 H 0 1 N N N 32.898 -20.507 -26.922 -11.856 0.961 0.872 H56 X00 110 X00 H58 H58 H 0 1 N N N 29.918 -22.476 -27.484 -10.183 -0.169 4.214 H58 X00 111 X00 H59 H59 H 0 1 N N N 27.635 -21.570 -27.717 -8.524 -1.983 4.077 H59 X00 112 X00 H60 H60 H 0 1 N N N 26.885 -19.746 -26.235 -7.098 -2.200 2.081 H60 X00 113 # 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 X00 C28 C29 DOUB Y N 1 X00 C28 C27 SING Y N 2 X00 C29 C30 SING Y N 3 X00 C27 C26 DOUB Y N 4 X00 N1 C31 SING N N 5 X00 C30 C31 SING N N 6 X00 C30 C32 DOUB Y N 7 X00 C26 C32 SING Y N 8 X00 C26 C23 SING N N 9 X00 C23 C22 SING N N 10 X00 C23 C24 SING N N 11 X00 C22 C21 SING N N 12 X00 C21 N SING N N 13 X00 C24 C25 SING N N 14 X00 C25 N SING N N 15 X00 N C20 SING N N 16 X00 C20 O1 DOUB N N 17 X00 C20 C18 SING N N 18 X00 C18 C19 DOUB Y N 19 X00 C18 C17 SING Y N 20 X00 C8 SI1 SING N N 21 X00 C19 C13 SING Y N 22 X00 C17 C15 DOUB Y N 23 X00 C12 SI2 SING N N 24 X00 C9 SI1 SING N N 25 X00 SI1 O SING N N 26 X00 SI1 C5 SING N N 27 X00 C13 SI2 SING N N 28 X00 C13 C14 DOUB Y N 29 X00 C15 C14 SING Y N 30 X00 C15 S1 SING N N 31 X00 O SI2 SING N N 32 X00 SI2 C11 SING N N 33 X00 C5 C4 DOUB Y N 34 X00 C5 C6 SING Y N 35 X00 C4 C3 SING Y N 36 X00 C6 C1 DOUB Y N 37 X00 S1 C16 SING N N 38 X00 O2 C33 DOUB N N 39 X00 C3 C33 SING N N 40 X00 C3 C2 DOUB Y N 41 X00 C1 C2 SING Y N 42 X00 C1 S SING N N 43 X00 C33 N2 SING N N 44 X00 C S SING N N 45 X00 C34 N2 SING N N 46 X00 C34 C35 SING N N 47 X00 N2 C38 SING N N 48 X00 C38 C37 SING N N 49 X00 C35 C36 SING N N 50 X00 C37 C36 SING N N 51 X00 C36 C39 SING N N 52 X00 C39 C45 DOUB Y N 53 X00 C39 C40 SING Y N 54 X00 C45 C43 SING Y N 55 X00 C40 C41 DOUB Y N 56 X00 N3 C44 SING N N 57 X00 C43 C44 SING N N 58 X00 C43 C42 DOUB Y N 59 X00 C41 C42 SING Y N 60 X00 C38 H1 SING N N 61 X00 C38 H2 SING N N 62 X00 C37 H3 SING N N 63 X00 C37 H4 SING N N 64 X00 C36 H5 SING N N 65 X00 C45 H6 SING N N 66 X00 C44 H7 SING N N 67 X00 C44 H8 SING N N 68 X00 N3 H9 SING N N 69 X00 N3 H10 SING N N 70 X00 C42 H12 SING N N 71 X00 C41 H13 SING N N 72 X00 C40 H14 SING N N 73 X00 C35 H15 SING N N 74 X00 C35 H16 SING N N 75 X00 C34 H17 SING N N 76 X00 C34 H18 SING N N 77 X00 C2 H19 SING N N 78 X00 C4 H20 SING N N 79 X00 C6 H21 SING N N 80 X00 C H22 SING N N 81 X00 C H23 SING N N 82 X00 C H24 SING N N 83 X00 C8 H25 SING N N 84 X00 C8 H26 SING N N 85 X00 C8 H27 SING N N 86 X00 C9 H28 SING N N 87 X00 C9 H29 SING N N 88 X00 C9 H30 SING N N 89 X00 C11 H31 SING N N 90 X00 C11 H32 SING N N 91 X00 C11 H33 SING N N 92 X00 C12 H34 SING N N 93 X00 C12 H35 SING N N 94 X00 C12 H36 SING N N 95 X00 C19 H37 SING N N 96 X00 C17 H38 SING N N 97 X00 C16 H39 SING N N 98 X00 C16 H40 SING N N 99 X00 C16 H41 SING N N 100 X00 C14 H42 SING N N 101 X00 C25 H43 SING N N 102 X00 C25 H44 SING N N 103 X00 C24 H45 SING N N 104 X00 C24 H46 SING N N 105 X00 C23 H47 SING N N 106 X00 C22 H48 SING N N 107 X00 C22 H49 SING N N 108 X00 C21 H50 SING N N 109 X00 C21 H51 SING N N 110 X00 C32 H52 SING N N 111 X00 C31 H53 SING N N 112 X00 C31 H54 SING N N 113 X00 N1 H55 SING N N 114 X00 N1 H56 SING N N 115 X00 C29 H58 SING N N 116 X00 C28 H59 SING N N 117 X00 C27 H60 SING N N 118 # 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 X00 SMILES ACDLabs 12.01 "O=C(c1cc(cc(SC)c1)[Si](O[Si](c4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4)(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6" X00 InChI InChI 1.03 "InChI=1S/C44H58N4O3S2Si2/c1-52-39-23-37(43(49)47-17-13-33(14-18-47)35-11-7-9-31(21-35)29-45)25-41(27-39)54(3,4)51-55(5,6)42-26-38(24-40(28-42)53-2)44(50)48-19-15-34(16-20-48)36-12-8-10-32(22-36)30-46/h7-12,21-28,33-34H,13-20,29-30,45-46H2,1-6H3" X00 InChIKey InChI 1.03 MOGPKFKDWOMWNP-UHFFFAOYSA-N X00 SMILES_CANONICAL CACTVS 3.385 "CSc1cc(cc(c1)[Si](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cccc(CN)c6" X00 SMILES CACTVS 3.385 "CSc1cc(cc(c1)[Si](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cccc(CN)c6" X00 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O)N5CCC(CC5)c6cccc(c6)CN" X00 SMILES "OpenEye OEToolkits" 1.7.6 "C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O)N5CCC(CC5)c6cccc(c6)CN" # 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 X00 "SYSTEMATIC NAME" ACDLabs 12.01 "{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)" X00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonyl-5-methylsulfanyl-phenyl]-dimethyl-silyl]oxy-dimethyl-silyl]-5-methylsulfanyl-phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X00 "Create component" 2013-09-17 RCSB X00 "Initial release" 2015-03-18 RCSB #