data_EVR # _chem_comp.id EVR _chem_comp.name "2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H52 N8 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-05 _chem_comp.pdbx_modified_date 2020-04-03 _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 744.946 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EVR _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 6LVM _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 EVR C39 C1 C 0 1 Y N N -4.525 0.358 9.591 -4.815 3.999 -2.879 C39 EVR 1 EVR C34 C2 C 0 1 Y N N -3.891 -0.298 8.551 -4.810 5.088 -2.027 C34 EVR 2 EVR C17 C3 C 0 1 Y N N -6.082 5.326 12.616 3.546 -0.012 -0.890 C17 EVR 3 EVR C38 C4 C 0 1 Y N N -4.167 0.065 10.896 -4.560 2.734 -2.387 C38 EVR 4 EVR C18 C5 C 0 1 Y N N -5.592 4.605 13.688 2.234 0.414 -0.968 C18 EVR 5 EVR C35 C6 C 0 1 Y N N -2.892 -1.221 8.830 -4.549 4.915 -0.681 C35 EVR 6 EVR C3 C7 C 0 1 Y N N 1.249 -3.858 14.742 -6.463 -2.450 -0.663 C3 EVR 7 EVR C7 C8 C 0 1 Y N N -0.960 -4.787 14.810 -5.019 -4.327 -0.312 C7 EVR 8 EVR C14 C9 C 0 1 Y N N -4.231 3.241 12.279 2.892 2.596 -0.200 C14 EVR 9 EVR C5 C10 C 0 1 Y N N 0.963 -6.229 14.891 -7.397 -4.592 -0.110 C5 EVR 10 EVR C50 C11 C 0 1 Y N N -2.815 -0.062 15.934 -1.137 -0.821 0.250 C50 EVR 11 EVR C2 C12 C 0 1 Y N N -0.115 -3.688 14.732 -5.192 -2.990 -0.614 C2 EVR 12 EVR C49 C13 C 0 1 Y N N -2.624 -0.854 14.837 -2.455 -0.441 0.090 C49 EVR 13 EVR C16 C14 C 0 1 Y N N -5.638 4.978 11.358 4.536 0.860 -0.462 C16 EVR 14 EVR C13 C15 C 0 1 Y N N -4.675 3.573 13.536 1.904 1.717 -0.624 C13 EVR 15 EVR C37 C16 C 0 1 Y N N -3.167 -0.848 11.185 -4.292 2.557 -1.036 C37 EVR 16 EVR C4 C17 C 0 1 Y N N 1.776 -5.118 14.819 -7.568 -3.249 -0.408 C4 EVR 17 EVR C6 C18 C 0 1 Y N N -0.412 -6.053 14.885 -6.121 -5.131 -0.056 C6 EVR 18 EVR C15 C19 C 0 1 Y N N -4.719 3.947 11.205 4.206 2.167 -0.111 C15 EVR 19 EVR C36 C20 C 0 1 Y N N -2.533 -1.488 10.136 -4.293 3.653 -0.182 C36 EVR 20 EVR C45 C21 C 0 1 Y N N -3.012 -0.328 13.626 -2.726 0.854 -0.359 C45 EVR 21 EVR C47 C22 C 0 1 Y N N -3.688 1.593 14.670 -0.460 1.271 -0.444 C47 EVR 22 EVR C21 C23 C 0 1 N N N -6.898 7.925 9.570 7.498 -0.981 0.783 C21 EVR 23 EVR C23 C24 C 0 1 N N N -6.779 5.963 7.930 7.850 -0.336 -1.602 C23 EVR 24 EVR C20 C25 C 0 1 N N N -7.089 6.778 10.556 6.016 -0.636 0.619 C20 EVR 25 EVR C24 C26 C 0 1 N N N -5.795 5.382 8.922 6.358 -0.009 -1.696 C24 EVR 26 EVR C26 C27 C 0 1 N N N -9.243 7.194 7.270 9.726 -2.927 0.376 C26 EVR 27 EVR C30 C28 C 0 1 N N N -7.534 8.510 5.938 10.203 -0.566 0.147 C30 EVR 28 EVR C27 C29 C 0 1 N N N -10.291 7.607 6.268 11.226 -3.226 0.428 C27 EVR 29 EVR C29 C30 C 0 1 N N N -8.626 8.814 4.927 11.703 -0.864 0.199 C29 EVR 30 EVR C22 C31 C 0 1 N N N -6.925 7.472 8.108 8.061 -1.442 -0.565 C22 EVR 31 EVR C52 C32 C 0 1 N N N 0.805 -0.480 8.135 -6.495 0.620 2.805 C52 EVR 32 EVR C31 C33 C 0 1 N N N -10.737 7.978 3.931 13.368 -2.349 1.140 C31 EVR 33 EVR C11 C34 C 0 1 N N N 3.438 -6.580 14.633 -9.909 -3.597 -0.178 C11 EVR 34 EVR C10 C35 C 0 1 N N N -0.531 -8.361 14.816 -7.128 -7.212 0.498 C10 EVR 35 EVR C33 C36 C 0 1 N N N -2.836 3.739 10.017 4.764 4.349 0.654 C33 EVR 36 EVR C1 C37 C 0 1 N N N -0.605 -2.279 14.655 -3.993 -2.120 -0.892 C1 EVR 37 EVR C53 C38 C 0 1 N N N -2.055 -2.216 15.012 -3.576 -1.402 0.393 C53 EVR 38 EVR C44 C39 C 0 1 N N N 0.781 -1.797 8.884 -5.544 1.257 1.789 C44 EVR 39 EVR N46 N1 N 0 1 Y N N -3.338 1.160 15.878 -0.175 0.048 -0.020 N46 EVR 40 EVR N48 N2 N 0 1 Y N N -3.538 0.896 13.540 -1.711 1.672 -0.616 N48 EVR 41 EVR N19 N3 N 0 1 N N N -6.153 5.704 10.292 5.867 0.427 -0.383 N19 EVR 42 EVR N25 N4 N 0 1 N N N -8.036 8.079 7.291 9.497 -1.719 -0.428 N25 EVR 43 EVR N28 N5 N 0 1 N N N -9.671 7.753 4.934 11.932 -2.072 1.004 N28 EVR 44 EVR N51 N6 N 0 1 N N N -2.819 -1.148 12.499 -4.034 1.278 -0.534 N51 EVR 45 EVR N12 N7 N 0 1 N N N -4.222 2.888 14.677 0.575 2.150 -0.715 N12 EVR 46 EVR N41 N8 N 0 1 N N N 0.178 -1.700 10.236 -5.256 2.637 2.188 N41 EVR 47 EVR O42 O1 O 0 1 N N N -1.257 -3.062 11.835 -2.856 2.542 1.618 O42 EVR 48 EVR O43 O2 O 0 1 N N N -1.313 -3.657 9.360 -3.954 4.732 2.111 O43 EVR 49 EVR O8 O3 O 0 1 N N N 3.154 -5.207 14.835 -8.817 -2.716 -0.451 O8 EVR 50 EVR O9 O4 O 0 1 N N N -1.275 -7.143 14.971 -5.949 -6.444 0.246 O9 EVR 51 EVR O32 O5 O 0 1 N N N -4.255 3.594 9.958 5.174 3.024 0.309 O32 EVR 52 EVR S40 S1 S 0 1 N N N -1.240 -2.685 10.428 -3.959 3.434 1.534 S40 EVR 53 EVR H1 H1 H 0 1 N N N -5.291 1.091 9.387 -5.024 4.136 -3.930 H1 EVR 54 EVR H2 H2 H 0 1 N N N -4.171 -0.093 7.528 -5.009 6.076 -2.415 H2 EVR 55 EVR H3 H3 H 0 1 N N N -6.787 6.132 12.758 3.801 -1.027 -1.159 H3 EVR 56 EVR H4 H4 H 0 1 N N N -4.680 0.560 11.707 -4.570 1.883 -3.052 H4 EVR 57 EVR H5 H5 H 0 1 N N N -5.935 4.853 14.682 1.464 -0.269 -1.298 H5 EVR 58 EVR H6 H6 H 0 1 N N N -2.393 -1.733 8.021 -4.544 5.768 -0.018 H6 EVR 59 EVR H7 H7 H 0 1 N N N 1.902 -3.000 14.689 -6.595 -1.404 -0.896 H7 EVR 60 EVR H8 H8 H 0 1 N N N -2.032 -4.654 14.812 -4.024 -4.747 -0.271 H8 EVR 61 EVR H9 H9 H 0 1 N N N -3.516 2.444 12.138 2.635 3.610 0.067 H9 EVR 62 EVR H10 H10 H 0 1 N N N 1.390 -7.219 14.951 -8.256 -5.216 0.089 H10 EVR 63 EVR H11 H11 H 0 1 N N N -2.525 -0.449 16.900 -0.894 -1.815 0.596 H11 EVR 64 EVR H12 H12 H 0 1 N N N -5.927 8.401 9.771 8.042 -0.099 1.122 H12 EVR 65 EVR H13 H13 H 0 1 N N N -7.704 8.657 9.724 7.607 -1.780 1.516 H13 EVR 66 EVR H14 H14 H 0 1 N N N -7.760 5.489 8.080 8.210 -0.675 -2.574 H14 EVR 67 EVR H15 H15 H 0 1 N N N -6.423 5.756 6.910 8.399 0.556 -1.301 H15 EVR 68 EVR H16 H16 H 0 1 N N N -6.928 7.152 11.578 5.470 -1.521 0.293 H16 EVR 69 EVR H17 H17 H 0 1 N N N -8.115 6.392 10.464 5.615 -0.293 1.574 H17 EVR 70 EVR H18 H18 H 0 1 N N N -5.778 4.288 8.807 6.205 0.788 -2.424 H18 EVR 71 EVR H19 H19 H 0 1 N N N -4.795 5.789 8.711 5.811 -0.898 -2.012 H19 EVR 72 EVR H20 H20 H 0 1 N N N -9.698 7.207 8.271 9.203 -3.770 -0.077 H20 EVR 73 EVR H21 H21 H 0 1 N N N -8.918 6.171 7.028 9.351 -2.768 1.387 H21 EVR 74 EVR H22 H22 H 0 1 N N N -6.905 7.704 5.532 9.834 -0.379 1.156 H22 EVR 75 EVR H23 H23 H 0 1 N N N -6.926 9.417 6.070 10.028 0.314 -0.472 H23 EVR 76 EVR H24 H24 H 0 1 N N N -10.732 8.567 6.574 11.401 -4.105 1.048 H24 EVR 77 EVR H25 H25 H 0 1 N N N -11.078 6.840 6.224 11.595 -3.412 -0.580 H25 EVR 78 EVR H26 H26 H 0 1 N N N -8.180 8.873 3.923 12.078 -1.023 -0.812 H26 EVR 79 EVR H27 H27 H 0 1 N N N -9.091 9.778 5.179 12.226 -0.021 0.652 H27 EVR 80 EVR H28 H28 H 0 1 N N N -6.003 7.889 7.676 7.543 -2.346 -0.886 H28 EVR 81 EVR H29 H29 H 0 1 N N N 1.264 -0.628 7.146 -6.639 -0.431 2.558 H29 EVR 82 EVR H30 H30 H 0 1 N N N -0.224 -0.110 8.010 -6.067 0.703 3.804 H30 EVR 83 EVR H31 H31 H 0 1 N N N 1.392 0.255 8.705 -7.455 1.135 2.777 H31 EVR 84 EVR H32 H32 H 0 1 N N N -11.473 7.163 3.988 13.856 -1.507 1.630 H32 EVR 85 EVR H33 H33 H 0 1 N N N -11.236 8.937 4.135 13.509 -3.249 1.740 H33 EVR 86 EVR H34 H34 H 0 1 N N N -10.294 8.002 2.924 13.806 -2.499 0.153 H34 EVR 87 EVR H35 H35 H 0 1 N N N 4.527 -6.734 14.633 -9.912 -4.408 -0.906 H35 EVR 88 EVR H36 H36 H 0 1 N N N 2.984 -7.171 15.442 -9.800 -4.010 0.825 H36 EVR 89 EVR H37 H37 H 0 1 N N N 3.022 -6.902 13.667 -10.847 -3.045 -0.244 H37 EVR 90 EVR H38 H38 H 0 1 N N N -1.215 -9.220 14.884 -7.666 -6.784 1.344 H38 EVR 91 EVR H39 H39 H 0 1 N N N -0.034 -8.365 13.834 -7.768 -7.195 -0.385 H39 EVR 92 EVR H40 H40 H 0 1 N N N 0.227 -8.431 15.610 -6.851 -8.241 0.726 H40 EVR 93 EVR H41 H41 H 0 1 N N N -2.399 3.470 9.044 5.631 4.927 0.971 H41 EVR 94 EVR H42 H42 H 0 1 N N N -2.584 4.783 10.257 4.308 4.825 -0.214 H42 EVR 95 EVR H43 H43 H 0 1 N N N -2.432 3.076 10.796 4.039 4.305 1.467 H43 EVR 96 EVR H44 H44 H 0 1 N N N -0.031 -1.656 15.356 -3.169 -2.739 -1.246 H44 EVR 97 EVR H45 H45 H 0 1 N N N -0.466 -1.902 13.631 -4.248 -1.383 -1.654 H45 EVR 98 EVR H46 H46 H 0 1 N N N -2.608 -2.915 14.367 -3.239 -2.135 1.126 H46 EVR 99 EVR H47 H47 H 0 1 N N N -2.173 -2.515 16.064 -4.427 -0.852 0.794 H47 EVR 100 EVR H48 H48 H 0 1 N N N 0.200 -2.522 8.295 -4.616 0.687 1.754 H48 EVR 101 EVR H49 H49 H 0 1 N N N 1.815 -2.156 8.989 -6.010 1.253 0.804 H49 EVR 102 EVR H52 H50 H 0 1 N N N -2.388 -2.036 12.658 -4.770 0.688 -0.309 H52 EVR 103 EVR H53 H51 H 0 1 N N N -4.286 3.359 15.557 0.379 3.066 -0.967 H53 EVR 104 EVR H54 H52 H 0 1 N N N 0.859 -1.989 10.909 -5.824 3.083 2.834 H54 EVR 105 # # 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 EVR C31 N28 SING N N 1 EVR C29 N28 SING N N 2 EVR C29 C30 SING N N 3 EVR N28 C27 SING N N 4 EVR C30 N25 SING N N 5 EVR C27 C26 SING N N 6 EVR C26 N25 SING N N 7 EVR N25 C22 SING N N 8 EVR C23 C22 SING N N 9 EVR C23 C24 SING N N 10 EVR C22 C21 SING N N 11 EVR C52 C44 SING N N 12 EVR C34 C35 DOUB Y N 13 EVR C34 C39 SING Y N 14 EVR C35 C36 SING Y N 15 EVR C44 N41 SING N N 16 EVR C24 N19 SING N N 17 EVR O43 S40 DOUB N N 18 EVR C21 C20 SING N N 19 EVR C39 C38 DOUB Y N 20 EVR O32 C33 SING N N 21 EVR O32 C15 SING N N 22 EVR C36 S40 SING N N 23 EVR C36 C37 DOUB Y N 24 EVR N41 S40 SING N N 25 EVR N19 C20 SING N N 26 EVR N19 C16 SING N N 27 EVR S40 O42 DOUB N N 28 EVR C38 C37 SING Y N 29 EVR C37 N51 SING N N 30 EVR C15 C16 DOUB Y N 31 EVR C15 C14 SING Y N 32 EVR C16 C17 SING Y N 33 EVR C14 C13 DOUB Y N 34 EVR N51 C45 SING N N 35 EVR C17 C18 DOUB Y N 36 EVR C13 C18 SING Y N 37 EVR C13 N12 SING N N 38 EVR N48 C45 DOUB Y N 39 EVR N48 C47 SING Y N 40 EVR C45 C49 SING Y N 41 EVR C11 O8 SING N N 42 EVR C1 C2 SING N N 43 EVR C1 C53 SING N N 44 EVR C47 N12 SING N N 45 EVR C47 N46 DOUB Y N 46 EVR C2 C3 DOUB Y N 47 EVR C2 C7 SING Y N 48 EVR C3 C4 SING Y N 49 EVR C7 C6 DOUB Y N 50 EVR C10 O9 SING N N 51 EVR C4 O8 SING N N 52 EVR C4 C5 DOUB Y N 53 EVR C49 C53 SING N N 54 EVR C49 C50 DOUB Y N 55 EVR C6 C5 SING Y N 56 EVR C6 O9 SING N N 57 EVR N46 C50 SING Y N 58 EVR C39 H1 SING N N 59 EVR C34 H2 SING N N 60 EVR C17 H3 SING N N 61 EVR C38 H4 SING N N 62 EVR C18 H5 SING N N 63 EVR C35 H6 SING N N 64 EVR C3 H7 SING N N 65 EVR C7 H8 SING N N 66 EVR C14 H9 SING N N 67 EVR C5 H10 SING N N 68 EVR C50 H11 SING N N 69 EVR C21 H12 SING N N 70 EVR C21 H13 SING N N 71 EVR C23 H14 SING N N 72 EVR C23 H15 SING N N 73 EVR C20 H16 SING N N 74 EVR C20 H17 SING N N 75 EVR C24 H18 SING N N 76 EVR C24 H19 SING N N 77 EVR C26 H20 SING N N 78 EVR C26 H21 SING N N 79 EVR C30 H22 SING N N 80 EVR C30 H23 SING N N 81 EVR C27 H24 SING N N 82 EVR C27 H25 SING N N 83 EVR C29 H26 SING N N 84 EVR C29 H27 SING N N 85 EVR C22 H28 SING N N 86 EVR C52 H29 SING N N 87 EVR C52 H30 SING N N 88 EVR C52 H31 SING N N 89 EVR C31 H32 SING N N 90 EVR C31 H33 SING N N 91 EVR C31 H34 SING N N 92 EVR C11 H35 SING N N 93 EVR C11 H36 SING N N 94 EVR C11 H37 SING N N 95 EVR C10 H38 SING N N 96 EVR C10 H39 SING N N 97 EVR C10 H40 SING N N 98 EVR C33 H41 SING N N 99 EVR C33 H42 SING N N 100 EVR C33 H43 SING N N 101 EVR C1 H44 SING N N 102 EVR C1 H45 SING N N 103 EVR C53 H46 SING N N 104 EVR C53 H47 SING N N 105 EVR C44 H48 SING N N 106 EVR C44 H49 SING N N 107 EVR N51 H52 SING N N 108 EVR N12 H53 SING N N 109 EVR N41 H54 SING N N 110 # # 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 EVR InChI InChI 1.03 "InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44)" EVR InChIKey InChI 1.03 WIMNUEGOKSDWHG-UHFFFAOYSA-N EVR SMILES_CANONICAL CACTVS 3.385 "CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6" EVR SMILES CACTVS 3.385 "CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6" EVR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c6)OC)OC" EVR SMILES "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c(c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c6)OC)OC" # _pdbx_chem_comp_identifier.comp_id EVR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EVR "Create component" 2020-02-05 PDBJ EVR "Initial release" 2020-04-08 RCSB ##