data_X0J # _chem_comp.id X0J _chem_comp.name "4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H46 N6 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-19 _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 778.982 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X0J _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 3INQ _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 X0J C1 C1 C 0 1 Y N N 15.627 12.922 -7.448 -12.499 -1.800 2.003 C1 X0J 1 X0J N1 N1 N 0 1 N N N 18.082 10.097 -12.859 -7.454 0.541 -1.970 N1 X0J 2 X0J O1 O1 O 0 1 N N N 12.759 5.693 -18.684 0.636 1.276 1.986 O1 X0J 3 X0J S1 S1 S 0 1 N N N 9.905 6.411 -18.616 2.187 3.526 1.331 S1 X0J 4 X0J C2 C2 C 0 1 Y N N 15.096 14.012 -6.769 -12.795 -2.873 2.818 C2 X0J 5 X0J N2 N2 N 0 1 N N N 16.160 9.114 -14.655 -4.710 0.275 -1.257 N2 X0J 6 X0J O2 O2 O 0 1 N N N 10.104 6.306 -20.029 1.986 3.490 2.737 O2 X0J 7 X0J S2 S2 S 0 1 N N N 12.180 0.363 -14.456 9.279 -0.466 0.193 S2 X0J 8 X0J C3 C3 C 0 1 Y N N 15.707 15.266 -6.836 -12.074 -4.049 2.707 C3 X0J 9 X0J N3 N3 N 0 1 N N N 11.101 7.043 -17.919 0.761 3.041 0.643 N3 X0J 10 X0J O3 O3 O 0 1 N N N 8.745 7.223 -18.332 2.591 4.696 0.633 O3 X0J 11 X0J C4 C4 C 0 1 Y N N 16.845 15.464 -7.597 -11.054 -4.155 1.780 C4 X0J 12 X0J N4 N4 N 1 1 N N N 8.362 3.390 -14.873 4.702 -0.880 2.481 N4 X0J 13 X0J O4 O4 O -1 1 N N N 7.664 4.310 -14.452 4.931 -1.993 2.042 O4 X0J 14 X0J C5 C5 C 0 1 Y N N 17.373 14.374 -8.280 -10.749 -3.088 0.959 C5 X0J 15 X0J N5 N5 N 0 1 N N N 9.569 1.226 -16.112 6.227 -0.632 0.109 N5 X0J 16 X0J O5 O5 O 0 1 N N N 8.451 2.353 -14.230 4.631 -0.703 3.684 O5 X0J 17 X0J C6 C6 C 0 1 Y N N 16.766 13.114 -8.222 -11.472 -1.902 1.066 C6 X0J 18 X0J N6 N6 N 0 1 N N N 9.405 -3.550 -15.522 3.953 -1.276 -3.455 N6 X0J 19 X0J C7 C7 C 0 1 Y N N 17.361 12.030 -8.923 -11.150 -0.751 0.186 C7 X0J 20 X0J C8 C8 C 0 1 Y N N 17.508 10.813 -8.256 -11.873 0.435 0.294 C8 X0J 21 X0J C9 C9 C 0 1 Y N N 18.114 9.734 -8.887 -11.569 1.502 -0.528 C9 X0J 22 X0J C10 C10 C 0 1 Y N N 18.571 9.886 -10.202 -10.549 1.395 -1.456 C10 X0J 23 X0J C11 C11 C 0 1 Y N N 18.447 11.107 -10.877 -9.828 0.220 -1.567 C11 X0J 24 X0J C12 C12 C 0 1 Y N N 17.829 12.186 -10.239 -10.119 -0.851 -0.746 C12 X0J 25 X0J C13 C13 C 0 1 N N N 18.930 11.176 -12.310 -8.719 0.111 -2.581 C13 X0J 26 X0J C14 C14 C 0 1 N N N 18.373 9.697 -14.226 -6.399 0.675 -2.985 C14 X0J 27 X0J C15 C15 C 0 1 N N N 17.481 8.518 -14.558 -5.122 1.200 -2.323 C15 X0J 28 X0J C16 C16 C 0 1 N N N 15.802 10.323 -13.925 -5.765 0.141 -0.243 C16 X0J 29 X0J C17 C17 C 0 1 N N N 16.642 10.406 -12.660 -7.042 -0.384 -0.905 C17 X0J 30 X0J C18 C18 C 0 1 Y N N 15.208 8.529 -15.482 -3.513 0.683 -0.680 C18 X0J 31 X0J C19 C19 C 0 1 Y N N 15.565 7.402 -16.201 -2.951 -0.062 0.353 C19 X0J 32 X0J C20 C20 C 0 1 Y N N 14.628 6.814 -17.038 -1.766 0.338 0.927 C20 X0J 33 X0J C21 C21 C 0 1 Y N N 13.366 7.363 -17.166 -1.126 1.494 0.471 C21 X0J 34 X0J C22 C22 C 0 1 Y N N 12.998 8.481 -16.429 -1.692 2.240 -0.567 C22 X0J 35 X0J C23 C23 C 0 1 Y N N 13.927 9.077 -15.595 -2.875 1.832 -1.140 C23 X0J 36 X0J C24 C24 C 0 1 N N N 12.380 6.651 -18.018 0.145 1.926 1.084 C24 X0J 37 X0J C25 C25 C 0 1 Y N N 9.796 4.950 -17.954 3.388 2.290 0.967 C25 X0J 38 X0J C26 C26 C 0 1 Y N N 10.393 3.845 -18.561 4.148 2.384 -0.184 C26 X0J 39 X0J C27 C27 C 0 1 Y N N 10.319 2.588 -17.951 5.091 1.416 -0.472 C27 X0J 40 X0J C28 C28 C 0 1 Y N N 9.654 2.431 -16.721 5.275 0.348 0.397 C28 X0J 41 X0J C29 C29 C 0 1 Y N N 9.052 3.531 -16.107 4.509 0.256 1.553 C29 X0J 42 X0J C30 C30 C 0 1 Y N N 9.126 4.787 -16.722 3.572 1.230 1.837 C30 X0J 43 X0J C31 C31 C 0 1 N N R 10.282 0.029 -16.537 6.920 -0.624 -1.182 C31 X0J 44 X0J C32 C32 C 0 1 N N N 9.530 -1.170 -15.969 6.068 -1.353 -2.223 C32 X0J 45 X0J C33 C33 C 0 1 N N N 9.990 -2.549 -16.429 4.771 -0.576 -2.455 C33 X0J 46 X0J C34 C34 C 0 1 N N N 9.895 -4.896 -15.880 2.605 -0.697 -3.532 C34 X0J 47 X0J C35 C35 C 0 1 N N N 7.944 -3.420 -15.599 4.606 -1.266 -4.770 C35 X0J 48 X0J C36 C36 C 0 1 N N N 11.771 -0.020 -16.143 8.269 -1.331 -1.041 C36 X0J 49 X0J C37 C37 C 0 1 Y N N 12.255 2.042 -14.366 10.768 -1.408 0.217 C37 X0J 50 X0J C38 C38 C 0 1 Y N N 11.513 2.718 -13.411 11.809 -1.044 1.062 C38 X0J 51 X0J C39 C39 C 0 1 Y N N 11.594 4.107 -13.348 12.974 -1.784 1.079 C39 X0J 52 X0J C40 C40 C 0 1 Y N N 12.392 4.801 -14.248 13.107 -2.887 0.255 C40 X0J 53 X0J C41 C41 C 0 1 Y N N 13.126 4.118 -15.223 12.073 -3.252 -0.589 C41 X0J 54 X0J C42 C42 C 0 1 Y N N 13.052 2.734 -15.290 10.902 -2.520 -0.605 C42 X0J 55 X0J H1 H1 H 0 1 N N N 15.166 11.948 -7.376 -13.065 -0.884 2.087 H1 X0J 56 X0J H2 H2 H 0 1 N N N 14.198 13.888 -6.181 -13.591 -2.795 3.544 H2 X0J 57 X0J H3 H3 H 0 1 N N N 15.285 16.094 -6.285 -12.309 -4.886 3.348 H3 X0J 58 X0J HN3 HN3 H 0 1 N N N 10.915 7.828 -17.329 0.368 3.559 -0.077 HN3 X0J 59 X0J H4 H4 H 0 1 N N N 17.310 16.437 -7.659 -10.494 -5.075 1.698 H4 X0J 60 X0J H5 H5 H 0 1 N N N 18.270 14.502 -8.867 -9.952 -3.172 0.236 H5 X0J 61 X0J HN5 HN5 H 0 1 N N N 9.886 1.391 -15.178 6.429 -1.319 0.763 HN5 X0J 62 X0J H8 H8 H 0 1 N N N 17.148 10.709 -7.243 -12.670 0.519 1.017 H8 X0J 63 X0J H9 H9 H 0 1 N N N 18.231 8.792 -8.371 -12.128 2.422 -0.445 H9 X0J 64 X0J H10 H10 H 0 1 N N N 19.027 9.046 -10.705 -10.314 2.233 -2.096 H10 X0J 65 X0J H12 H12 H 0 1 N N N 17.712 13.129 -10.752 -9.553 -1.767 -0.830 H12 X0J 66 X0J H13 H13 H 0 1 N N N 20.008 10.988 -12.420 -8.944 0.747 -3.436 H13 X0J 67 X0J H13A H13A H 0 0 N N N 18.760 12.154 -12.785 -8.629 -0.924 -2.911 H13A X0J 68 X0J H14 H14 H 0 1 N N N 18.170 10.530 -14.915 -6.201 -0.298 -3.435 H14 X0J 69 X0J H14A H14A H 0 0 N N N 19.431 9.409 -14.319 -6.722 1.374 -3.756 H14A X0J 70 X0J H15 H15 H 0 1 N N N 17.520 7.748 -13.774 -5.312 2.185 -1.896 H15 X0J 71 X0J H15A H15A H 0 0 N N N 17.779 8.039 -15.502 -4.330 1.273 -3.068 H15A X0J 72 X0J H16 H16 H 0 1 N N N 15.994 11.205 -14.554 -5.442 -0.558 0.528 H16 X0J 73 X0J H16A H16A H 0 0 N N N 14.735 10.291 -13.658 -5.963 1.114 0.207 H16A X0J 74 X0J H17 H17 H 0 1 N N N 16.238 9.681 -11.938 -7.834 -0.457 -0.160 H17 X0J 75 X0J H17A H17A H 0 0 N N N 16.567 11.433 -12.272 -6.851 -1.368 -1.332 H17A X0J 76 X0J H19 H19 H 0 1 N N N 16.558 6.987 -16.112 -3.446 -0.955 0.705 H19 X0J 77 X0J H20 H20 H 0 1 N N N 14.886 5.923 -17.592 -1.331 -0.241 1.728 H20 X0J 78 X0J H22 H22 H 0 1 N N N 11.998 8.881 -16.506 -1.201 3.134 -0.921 H22 X0J 79 X0J H23 H23 H 0 1 N N N 13.664 9.961 -15.034 -3.311 2.406 -1.944 H23 X0J 80 X0J H26 H26 H 0 1 N N N 10.912 3.960 -19.501 4.005 3.215 -0.859 H26 X0J 81 X0J H27 H27 H 0 1 N N N 10.775 1.733 -18.427 5.684 1.490 -1.371 H27 X0J 82 X0J H30 H30 H 0 1 N N N 8.665 5.641 -16.248 2.980 1.162 2.738 H30 X0J 83 X0J H31 H31 H 0 1 N N N 10.302 0.025 -17.637 7.081 0.406 -1.501 H31 X0J 84 X0J H32 H32 H 0 1 N N N 9.647 -1.138 -14.876 6.621 -1.424 -3.160 H32 X0J 85 X0J H32A H32A H 0 0 N N N 8.477 -1.063 -16.269 5.833 -2.354 -1.863 H32A X0J 86 X0J H33 H33 H 0 1 N N N 11.088 -2.609 -16.396 5.006 0.425 -2.815 H33 X0J 87 X0J H33A H33A H 0 0 N N N 9.652 -2.733 -17.460 4.217 -0.505 -1.518 H33A X0J 88 X0J H34 H34 H 0 1 N N N 9.455 -5.640 -15.200 2.677 0.354 -3.812 H34 X0J 89 X0J H34A H34A H 0 0 N N N 9.604 -5.129 -16.915 2.021 -1.234 -4.279 H34A X0J 90 X0J H34B H34B H 0 0 N N N 10.991 -4.922 -15.792 2.118 -0.781 -2.560 H34B X0J 91 X0J H35 H35 H 0 1 N N N 7.474 -4.157 -14.931 5.573 -1.763 -4.700 H35 X0J 92 X0J H35A H35A H 0 0 N N N 7.650 -2.406 -15.291 3.980 -1.791 -5.491 H35A X0J 93 X0J H35B H35B H 0 0 N N N 7.614 -3.600 -16.633 4.750 -0.236 -5.096 H35B X0J 94 X0J H36 H36 H 0 1 N N N 12.294 0.713 -16.774 8.785 -1.324 -2.002 H36 X0J 95 X0J H36A H36A H 0 0 N N N 12.119 -1.046 -16.332 8.108 -2.361 -0.723 H36A X0J 96 X0J H38 H38 H 0 1 N N N 10.880 2.175 -12.725 11.707 -0.182 1.706 H38 X0J 97 X0J H39 H39 H 0 1 N N N 11.035 4.646 -12.597 13.784 -1.502 1.735 H39 X0J 98 X0J H40 H40 H 0 1 N N N 12.446 5.878 -14.195 14.019 -3.464 0.269 H40 X0J 99 X0J H41 H41 H 0 1 N N N 13.746 4.664 -15.919 12.180 -4.114 -1.231 H41 X0J 100 X0J H42 H42 H 0 1 N N N 13.603 2.195 -16.046 10.093 -2.809 -1.260 H42 X0J 101 # 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 X0J C1 C2 DOUB Y N 1 X0J C1 C6 SING Y N 2 X0J N1 C13 SING N N 3 X0J N1 C14 SING N N 4 X0J N1 C17 SING N N 5 X0J O1 C24 DOUB N N 6 X0J S1 O2 DOUB N N 7 X0J S1 N3 SING N N 8 X0J S1 O3 DOUB N N 9 X0J S1 C25 SING N N 10 X0J C2 C3 SING Y N 11 X0J N2 C15 SING N N 12 X0J N2 C16 SING N N 13 X0J N2 C18 SING N N 14 X0J S2 C36 SING N N 15 X0J S2 C37 SING N N 16 X0J C3 C4 DOUB Y N 17 X0J N3 C24 SING N N 18 X0J C4 C5 SING Y N 19 X0J N4 O4 SING N N 20 X0J N4 O5 DOUB N N 21 X0J N4 C29 SING N N 22 X0J C5 C6 DOUB Y N 23 X0J N5 C28 SING N N 24 X0J N5 C31 SING N N 25 X0J C6 C7 SING Y N 26 X0J N6 C33 SING N N 27 X0J N6 C34 SING N N 28 X0J N6 C35 SING N N 29 X0J C7 C8 DOUB Y N 30 X0J C7 C12 SING Y N 31 X0J C8 C9 SING Y N 32 X0J C9 C10 DOUB Y N 33 X0J C10 C11 SING Y N 34 X0J C11 C12 DOUB Y N 35 X0J C11 C13 SING N N 36 X0J C14 C15 SING N N 37 X0J C16 C17 SING N N 38 X0J C18 C19 DOUB Y N 39 X0J C18 C23 SING Y N 40 X0J C19 C20 SING Y N 41 X0J C20 C21 DOUB Y N 42 X0J C21 C22 SING Y N 43 X0J C21 C24 SING N N 44 X0J C22 C23 DOUB Y N 45 X0J C25 C26 DOUB Y N 46 X0J C25 C30 SING Y N 47 X0J C26 C27 SING Y N 48 X0J C27 C28 DOUB Y N 49 X0J C28 C29 SING Y N 50 X0J C29 C30 DOUB Y N 51 X0J C31 C32 SING N N 52 X0J C31 C36 SING N N 53 X0J C32 C33 SING N N 54 X0J C37 C38 DOUB Y N 55 X0J C37 C42 SING Y N 56 X0J C38 C39 SING Y N 57 X0J C39 C40 DOUB Y N 58 X0J C40 C41 SING Y N 59 X0J C41 C42 DOUB Y N 60 X0J C1 H1 SING N N 61 X0J C2 H2 SING N N 62 X0J C3 H3 SING N N 63 X0J N3 HN3 SING N N 64 X0J C4 H4 SING N N 65 X0J C5 H5 SING N N 66 X0J N5 HN5 SING N N 67 X0J C8 H8 SING N N 68 X0J C9 H9 SING N N 69 X0J C10 H10 SING N N 70 X0J C12 H12 SING N N 71 X0J C13 H13 SING N N 72 X0J C13 H13A SING N N 73 X0J C14 H14 SING N N 74 X0J C14 H14A SING N N 75 X0J C15 H15 SING N N 76 X0J C15 H15A SING N N 77 X0J C16 H16 SING N N 78 X0J C16 H16A SING N N 79 X0J C17 H17 SING N N 80 X0J C17 H17A SING N N 81 X0J C19 H19 SING N N 82 X0J C20 H20 SING N N 83 X0J C22 H22 SING N N 84 X0J C23 H23 SING N N 85 X0J C26 H26 SING N N 86 X0J C27 H27 SING N N 87 X0J C30 H30 SING N N 88 X0J C31 H31 SING N N 89 X0J C32 H32 SING N N 90 X0J C32 H32A SING N N 91 X0J C33 H33 SING N N 92 X0J C33 H33A SING N N 93 X0J C34 H34 SING N N 94 X0J C34 H34A SING N N 95 X0J C34 H34B SING N N 96 X0J C35 H35 SING N N 97 X0J C35 H35A SING N N 98 X0J C35 H35B SING N N 99 X0J C36 H36 SING N N 100 X0J C36 H36A SING N N 101 X0J C38 H38 SING N N 102 X0J C39 H39 SING N N 103 X0J C40 H40 SING N N 104 X0J C41 H41 SING N N 105 X0J C42 H42 SING N N 106 # 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 X0J SMILES ACDLabs 11.02 "[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4cc(c3ccccc3)ccc4)CC5)cc6" X0J SMILES_CANONICAL CACTVS 3.352 "CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccccc6" X0J SMILES CACTVS 3.352 "CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccccc6" X0J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccccc6" X0J SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccccc6" X0J InChI InChI 1.03 ;InChI=1S/C42H46N6O5S2/c1-45(2)23-22-36(31-54-38-14-7-4-8-15-38)43-40-21-20-39(29-41(40)48(50)51)55(52,53)44-42(49)34-16-18-37(19-17-34)47-26-24-46(25-27-47)30-32-10-9-13-35(28-32)33-11-5-3-6-12-33/h3-21,28-29,36,43H,22-27,30-31H2,1-2H3,(H,44,49)/t36-/m1/s1 ; X0J InChIKey InChI 1.03 YVZYKXDSCCZVEP-PSXMRANNSA-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 X0J "SYSTEMATIC NAME" ACDLabs 11.02 "4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]benzamide" X0J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X0J "Create component" 2009-08-19 PDBJ X0J "Modify aromatic_flag" 2011-06-04 RCSB X0J "Modify descriptor" 2011-06-04 RCSB #