data_KDW # _chem_comp.id KDW _chem_comp.name "~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C54 H58 N8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-14 _chem_comp.pdbx_modified_date 2019-07-19 _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 915.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDW _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 6RPG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 KDW N1 N1 N 0 1 N N N -1.752 -28.100 -5.309 -9.068 -1.232 0.817 N1 KDW 1 KDW N3 N2 N 0 1 N N N 4.009 -32.415 -8.505 -4.481 -6.195 -2.548 N3 KDW 2 KDW C4 C1 C 0 1 N N N -2.170 -26.708 -5.371 -9.307 -0.010 0.037 C4 KDW 3 KDW C5 C2 C 0 1 Y N N -2.395 -26.227 -6.778 -8.175 0.959 0.263 C5 KDW 4 KDW C6 C3 C 0 1 Y N N -1.528 -26.593 -7.800 -6.978 0.799 -0.420 C6 KDW 5 KDW C7 C4 C 0 1 N N N 0.603 -27.478 -8.349 -5.566 -0.337 -1.959 C7 KDW 6 KDW C8 C5 C 0 1 Y N N 1.709 -28.253 -7.707 -5.582 -1.532 -2.878 C8 KDW 7 KDW C10 C6 C 0 1 Y N N 3.762 -29.571 -6.481 -5.647 -3.635 -4.617 C10 KDW 8 KDW C13 C7 C 0 1 N N N 3.646 -31.400 -8.131 -4.805 -5.159 -2.885 C13 KDW 9 KDW C15 C8 C 0 1 Y N N -2.820 -25.362 -9.372 -6.096 2.742 0.678 C15 KDW 10 KDW C1 C9 C 0 1 N N N -4.817 -30.223 -3.477 -10.915 -5.615 1.887 C1 KDW 11 KDW C11 C10 C 0 1 Y N N 3.207 -30.126 -7.623 -5.214 -3.854 -3.308 C11 KDW 12 KDW C12 C11 C 0 1 Y N N 2.167 -29.446 -8.243 -5.182 -2.773 -2.417 C12 KDW 13 KDW C14 C12 C 0 1 Y N N -1.742 -26.171 -9.092 -5.938 1.691 -0.212 C14 KDW 14 KDW C16 C13 C 0 1 N N N -2.200 -25.074 -11.645 -3.873 3.397 0.149 C16 KDW 15 KDW C2 C14 C 0 1 N N N -4.127 -28.649 -5.204 -9.870 -3.458 1.448 C2 KDW 16 KDW C3 C15 C 0 1 N N N -2.748 -28.953 -4.670 -10.153 -2.202 0.622 C3 KDW 17 KDW C9 C16 C 0 1 Y N N 2.330 -27.803 -6.558 -6.002 -1.399 -4.189 C9 KDW 18 KDW N2 N3 N 0 1 Y N N 3.337 -28.431 -5.945 -6.023 -2.435 -5.006 N2 KDW 19 KDW O1 O1 O 0 1 N N N -0.466 -27.356 -7.420 -6.825 -0.233 -1.291 O1 KDW 20 KDW O2 O2 O 0 1 N N N -3.143 -24.887 -10.605 -5.078 3.619 0.883 O2 KDW 21 KDW O3 O3 O 0 1 N N N -1.488 -25.691 -21.027 5.021 3.560 -1.056 O3 KDW 22 KDW N N4 N 0 1 N N N -5.135 -29.342 -4.422 -10.952 -4.426 1.253 N KDW 23 KDW C C17 C 0 1 N N N -5.489 -30.040 -2.152 -12.029 -6.610 1.686 C KDW 24 KDW O O4 O 0 1 N N N -4.012 -31.124 -3.678 -9.986 -5.883 2.619 O KDW 25 KDW C17 C18 C 0 1 Y N N -2.751 -24.482 -12.910 -2.865 4.460 0.504 C17 KDW 26 KDW C18 C19 C 0 1 Y N N -3.350 -23.231 -12.889 -3.193 5.443 1.420 C18 KDW 27 KDW C19 C20 C 0 1 Y N N -3.827 -22.660 -14.047 -2.273 6.422 1.751 C19 KDW 28 KDW C20 C21 C 0 1 Y N N -3.718 -23.330 -15.245 -1.022 6.422 1.167 C20 KDW 29 KDW C21 C22 C 0 1 Y N N -3.126 -24.587 -15.286 -0.687 5.434 0.244 C21 KDW 30 KDW C22 C23 C 0 1 Y N N -2.638 -25.180 -14.115 -1.615 4.447 -0.081 C22 KDW 31 KDW C23 C24 C 0 1 N N N -2.005 -26.545 -14.142 -1.260 3.375 -1.078 C23 KDW 32 KDW C24 C25 C 0 1 Y N N -3.023 -25.292 -16.595 0.656 5.429 -0.387 C24 KDW 33 KDW C25 C26 C 0 1 Y N N -4.000 -26.224 -16.914 1.006 6.426 -1.294 C25 KDW 34 KDW C26 C27 C 0 1 Y N N -3.959 -26.879 -18.124 2.257 6.417 -1.878 C26 KDW 35 KDW C27 C28 C 0 1 Y N N -2.954 -26.606 -19.023 3.162 5.420 -1.563 C27 KDW 36 KDW C28 C29 C 0 1 Y N N -1.968 -25.677 -18.726 2.820 4.428 -0.662 C28 KDW 37 KDW C29 C30 C 0 1 Y N N -1.982 -25.015 -17.495 1.574 4.430 -0.069 C29 KDW 38 KDW C30 C31 C 0 1 N N N -0.878 -24.055 -17.140 1.203 3.348 0.913 C30 KDW 39 KDW C31 C32 C 0 1 N N N -0.920 -25.380 -19.759 3.812 3.344 -0.325 C31 KDW 40 KDW C32 C33 C 0 1 Y N N -0.836 -25.219 -22.123 6.025 2.665 -0.865 C32 KDW 41 KDW C33 C34 C 0 1 Y N N 0.486 -24.851 -22.111 5.852 1.603 0.008 C33 KDW 42 KDW C34 C35 C 0 1 Y N N 1.075 -24.383 -23.260 6.878 0.691 0.201 C34 KDW 43 KDW C35 C36 C 0 1 Y N N 0.351 -24.274 -24.442 8.078 0.845 -0.481 C35 KDW 44 KDW C36 C37 C 0 1 N N N 0.995 -23.745 -25.697 9.196 -0.142 -0.267 C36 KDW 45 KDW C37 C38 C 0 1 N N N 0.190 -21.453 -25.597 10.017 -2.335 -0.884 C37 KDW 46 KDW C38 C39 C 0 1 N N N -0.561 -21.509 -26.907 9.720 -3.575 -1.730 C38 KDW 47 KDW C39 C40 C 0 1 N N N 0.985 -19.855 -27.817 10.740 -5.737 -2.200 C39 KDW 48 KDW C40 C41 C 0 1 N N N 0.728 -18.711 -28.747 11.840 -6.749 -2.012 C40 KDW 49 KDW C41 C42 C 0 1 Y N N -0.980 -24.657 -24.425 8.248 1.905 -1.350 C41 KDW 50 KDW C42 C43 C 0 1 Y N N -1.598 -25.130 -23.278 7.225 2.811 -1.548 C42 KDW 51 KDW C43 C44 C 0 1 N N N -3.046 -25.525 -23.288 7.414 3.966 -2.497 C43 KDW 52 KDW C44 C45 C 0 1 N N N 2.767 -22.937 -22.454 5.451 -0.446 1.724 C44 KDW 53 KDW C45 C46 C 0 1 Y N N 4.258 -22.955 -22.392 5.450 -1.655 2.625 C45 KDW 54 KDW C46 C47 C 0 1 Y N N 4.989 -23.984 -22.956 5.031 -2.883 2.146 C46 KDW 55 KDW C47 C48 C 0 1 Y N N 6.985 -23.074 -22.343 5.412 -3.899 4.179 C47 KDW 56 KDW C48 C49 C 0 1 Y N N 6.357 -21.988 -21.748 5.855 -2.698 4.737 C48 KDW 57 KDW C49 C50 C 0 1 Y N N 4.971 -21.939 -21.777 5.874 -1.548 3.938 C49 KDW 58 KDW C50 C51 C 0 1 N N N 7.105 -20.930 -21.125 6.282 -2.644 6.102 C50 KDW 59 KDW C51 C52 C 0 1 Y N N -3.697 -24.961 -8.382 -7.298 2.902 1.354 C51 KDW 60 KDW C52 C53 C 0 1 Y N N -3.468 -25.413 -7.093 -8.333 2.011 1.145 C52 KDW 61 KDW C53 C54 C 0 1 N N N -4.847 -24.048 -8.689 -7.471 4.044 2.322 C53 KDW 62 KDW N4 N5 N 0 1 N N N 1.357 -22.332 -25.627 8.944 -1.348 -1.067 N4 KDW 63 KDW N5 N6 N 0 1 N N N 0.219 -20.929 -27.986 10.789 -4.559 -1.548 N5 KDW 64 KDW N6 N7 N 0 1 Y N N 6.322 -24.061 -22.943 5.024 -3.950 2.921 N6 KDW 65 KDW N7 N8 N 0 1 N N N 7.670 -20.077 -20.621 6.621 -2.601 7.186 N7 KDW 66 KDW O4 O5 O 0 1 N N N 1.850 -19.805 -26.950 9.809 -5.983 -2.938 O4 KDW 67 KDW O5 O6 O 0 1 N N N 2.375 -23.992 -23.324 6.711 -0.351 1.057 O5 KDW 68 KDW H1 H1 H 0 1 N N N -1.597 -28.430 -6.240 -8.173 -1.638 0.588 H1 KDW 69 KDW H3 H3 H 0 1 N N N -1.390 -26.086 -4.908 -9.365 -0.261 -1.022 H3 KDW 70 KDW H4 H4 H 0 1 N N N -3.109 -26.598 -4.808 -10.245 0.446 0.354 H4 KDW 71 KDW H5 H5 H 0 1 N N N 0.966 -26.478 -8.629 -4.773 -0.457 -1.222 H5 KDW 72 KDW H6 H6 H 0 1 N N N 0.254 -28.007 -9.248 -5.388 0.567 -2.542 H6 KDW 73 KDW H7 H7 H 0 1 N N N 4.580 -30.090 -6.003 -5.678 -4.459 -5.315 H7 KDW 74 KDW H8 H8 H 0 1 N N N 1.717 -29.845 -9.140 -4.853 -2.906 -1.397 H8 KDW 75 KDW H9 H9 H 0 1 N N N -1.069 -26.472 -9.881 -5.005 1.567 -0.743 H9 KDW 76 KDW H10 H10 H 0 1 N N N -2.017 -26.149 -11.789 -3.470 2.416 0.400 H10 KDW 77 KDW H11 H11 H 0 1 N N N -1.256 -24.573 -11.383 -4.085 3.440 -0.919 H11 KDW 78 KDW H12 H12 H 0 1 N N N -4.307 -27.565 -5.149 -8.926 -3.899 1.127 H12 KDW 79 KDW H13 H13 H 0 1 N N N -4.191 -28.978 -6.252 -9.806 -3.192 2.503 H13 KDW 80 KDW H14 H14 H 0 1 N N N -2.506 -30.007 -4.873 -11.097 -1.762 0.943 H14 KDW 81 KDW H15 H15 H 0 1 N N N -2.733 -28.776 -3.584 -10.217 -2.468 -0.433 H15 KDW 82 KDW H16 H16 H 0 1 N N N 1.977 -26.879 -6.125 -6.319 -0.432 -4.550 H16 KDW 83 KDW H17 H17 H 0 1 N N N -6.100 -29.151 -4.600 -11.695 -4.211 0.668 H17 KDW 84 KDW H18 H18 H 0 1 N N N -5.141 -30.815 -1.454 -12.092 -6.876 0.631 H18 KDW 85 KDW H19 H19 H 0 1 N N N -5.241 -29.047 -1.750 -11.827 -7.505 2.275 H19 KDW 86 KDW H20 H20 H 0 1 N N N -6.578 -30.123 -2.279 -12.973 -6.169 2.007 H20 KDW 87 KDW H21 H21 H 0 1 N N N -3.443 -22.699 -11.954 -4.171 5.447 1.878 H21 KDW 88 KDW H22 H22 H 0 1 N N N -4.288 -21.684 -14.016 -2.534 7.187 2.467 H22 KDW 89 KDW H23 H23 H 0 1 N N N -4.092 -22.879 -16.152 -0.305 7.187 1.426 H23 KDW 90 KDW H24 H24 H 0 1 N N N -0.923 -26.445 -14.314 -0.900 2.492 -0.550 H24 KDW 91 KDW H25 H25 H 0 1 N N N -2.178 -27.048 -13.179 -2.142 3.114 -1.662 H25 KDW 92 KDW H26 H26 H 0 1 N N N -2.451 -27.140 -14.952 -0.479 3.743 -1.744 H26 KDW 93 KDW H27 H27 H 0 1 N N N -4.793 -26.436 -16.212 0.300 7.205 -1.541 H27 KDW 94 KDW H28 H28 H 0 1 N N N -4.717 -27.608 -18.368 2.529 7.189 -2.582 H28 KDW 95 KDW H29 H29 H 0 1 N N N -2.933 -27.122 -19.972 4.138 5.414 -2.025 H29 KDW 96 KDW H30 H30 H 0 1 N N N -1.155 -23.041 -17.465 1.404 3.693 1.927 H30 KDW 97 KDW H31 H31 H 0 1 N N N -0.723 -24.061 -16.051 0.144 3.114 0.812 H31 KDW 98 KDW H32 H32 H 0 1 N N N 0.050 -24.361 -17.645 1.794 2.455 0.709 H32 KDW 99 KDW H33 H33 H 0 1 N N N -0.028 -25.999 -19.582 3.395 2.373 -0.591 H33 KDW 100 KDW H34 H34 H 0 1 N N N -0.641 -24.317 -19.720 4.025 3.367 0.744 H34 KDW 101 KDW H35 H35 H 0 1 N N N 1.062 -24.929 -21.201 4.918 1.485 0.538 H35 KDW 102 KDW H36 H36 H 0 1 N N N 0.291 -23.881 -26.531 10.141 0.307 -0.575 H36 KDW 103 KDW H37 H37 H 0 1 N N N 1.908 -24.327 -25.889 9.248 -0.410 0.788 H37 KDW 104 KDW H38 H38 H 0 1 N N N 0.522 -20.420 -25.416 10.074 -2.618 0.167 H38 KDW 105 KDW H39 H39 H 0 1 N N N -0.480 -21.771 -24.784 10.967 -1.901 -1.196 H39 KDW 106 KDW H40 H40 H 0 1 N N N -1.503 -20.950 -26.805 8.770 -4.009 -1.418 H40 KDW 107 KDW H41 H41 H 0 1 N N N -0.782 -22.559 -27.149 9.662 -3.291 -2.781 H41 KDW 108 KDW H42 H42 H 0 1 N N N 1.416 -17.886 -28.513 12.621 -6.579 -2.754 H42 KDW 109 KDW H43 H43 H 0 1 N N N 0.889 -19.039 -29.785 12.261 -6.647 -1.012 H43 KDW 110 KDW H44 H44 H 0 1 N N N -0.310 -18.368 -28.627 11.435 -7.754 -2.135 H44 KDW 111 KDW H45 H45 H 0 1 N N N -1.556 -24.585 -25.336 9.183 2.022 -1.880 H45 KDW 112 KDW H46 H46 H 0 1 N N N -3.134 -26.591 -23.544 7.100 3.669 -3.498 H46 KDW 113 KDW H47 H47 H 0 1 N N N -3.481 -25.350 -22.293 6.814 4.813 -2.164 H47 KDW 114 KDW H48 H48 H 0 1 N N N -3.585 -24.923 -24.035 8.466 4.251 -2.517 H48 KDW 115 KDW H49 H49 H 0 1 N N N 2.417 -21.972 -22.849 4.655 -0.543 0.986 H49 KDW 116 KDW H50 H50 H 0 1 N N N 2.345 -23.098 -21.451 5.287 0.451 2.321 H50 KDW 117 KDW H51 H51 H 0 1 N N N 4.444 -24.781 -23.441 4.704 -2.970 1.120 H51 KDW 118 KDW H52 H52 H 0 1 N N N 8.064 -23.121 -22.318 5.392 -4.794 4.782 H52 KDW 119 KDW H53 H53 H 0 1 N N N 4.449 -21.111 -21.321 6.210 -0.603 4.336 H53 KDW 120 KDW H54 H54 H 0 1 N N N -4.150 -25.120 -6.308 -9.267 2.137 1.673 H54 KDW 121 KDW H55 H55 H 0 1 N N N -5.731 -24.647 -8.954 -7.863 4.912 1.792 H55 KDW 122 KDW H56 H56 H 0 1 N N N -5.073 -23.433 -7.805 -8.168 3.752 3.107 H56 KDW 123 KDW H57 H57 H 0 1 N N N -4.581 -23.394 -9.533 -6.507 4.294 2.765 H57 KDW 124 KDW H58 H58 H 0 1 N N N 1.894 -22.180 -24.797 8.044 -1.747 -0.846 H58 KDW 125 KDW H60 H60 H 0 1 N N N 0.179 -21.353 -28.891 11.533 -4.362 -0.957 H60 KDW 126 # # 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 KDW C40 C39 SING N N 1 KDW N5 C39 SING N N 2 KDW N5 C38 SING N N 3 KDW C39 O4 DOUB N N 4 KDW C38 C37 SING N N 5 KDW C36 N4 SING N N 6 KDW C36 C35 SING N N 7 KDW N4 C37 SING N N 8 KDW C35 C41 DOUB Y N 9 KDW C35 C34 SING Y N 10 KDW C41 C42 SING Y N 11 KDW O5 C34 SING N N 12 KDW O5 C44 SING N N 13 KDW C43 C42 SING N N 14 KDW C42 C32 DOUB Y N 15 KDW C34 C33 DOUB Y N 16 KDW C46 N6 DOUB Y N 17 KDW C46 C45 SING Y N 18 KDW N6 C47 SING Y N 19 KDW C44 C45 SING N N 20 KDW C45 C49 DOUB Y N 21 KDW C47 C48 DOUB Y N 22 KDW C32 C33 SING Y N 23 KDW C32 O3 SING N N 24 KDW C49 C48 SING Y N 25 KDW C48 C50 SING N N 26 KDW C50 N7 TRIP N N 27 KDW O3 C31 SING N N 28 KDW C31 C28 SING N N 29 KDW C27 C28 DOUB Y N 30 KDW C27 C26 SING Y N 31 KDW C28 C29 SING Y N 32 KDW C26 C25 DOUB Y N 33 KDW C29 C30 SING N N 34 KDW C29 C24 DOUB Y N 35 KDW C25 C24 SING Y N 36 KDW C24 C21 SING N N 37 KDW C21 C20 DOUB Y N 38 KDW C21 C22 SING Y N 39 KDW C20 C19 SING Y N 40 KDW C23 C22 SING N N 41 KDW C22 C17 DOUB Y N 42 KDW C19 C18 DOUB Y N 43 KDW C17 C18 SING Y N 44 KDW C17 C16 SING N N 45 KDW C16 O2 SING N N 46 KDW O2 C15 SING N N 47 KDW C15 C14 DOUB Y N 48 KDW C15 C51 SING Y N 49 KDW C14 C6 SING Y N 50 KDW C53 C51 SING N N 51 KDW N3 C13 TRIP N N 52 KDW C51 C52 DOUB Y N 53 KDW C7 C8 SING N N 54 KDW C7 O1 SING N N 55 KDW C12 C8 DOUB Y N 56 KDW C12 C11 SING Y N 57 KDW C13 C11 SING N N 58 KDW C6 O1 SING N N 59 KDW C6 C5 DOUB Y N 60 KDW C8 C9 SING Y N 61 KDW C11 C10 DOUB Y N 62 KDW C52 C5 SING Y N 63 KDW C5 C4 SING N N 64 KDW C9 N2 DOUB Y N 65 KDW C10 N2 SING Y N 66 KDW C4 N1 SING N N 67 KDW N1 C3 SING N N 68 KDW C2 C3 SING N N 69 KDW C2 N SING N N 70 KDW N C1 SING N N 71 KDW O C1 DOUB N N 72 KDW C1 C SING N N 73 KDW N1 H1 SING N N 74 KDW C4 H3 SING N N 75 KDW C4 H4 SING N N 76 KDW C7 H5 SING N N 77 KDW C7 H6 SING N N 78 KDW C10 H7 SING N N 79 KDW C12 H8 SING N N 80 KDW C14 H9 SING N N 81 KDW C16 H10 SING N N 82 KDW C16 H11 SING N N 83 KDW C2 H12 SING N N 84 KDW C2 H13 SING N N 85 KDW C3 H14 SING N N 86 KDW C3 H15 SING N N 87 KDW C9 H16 SING N N 88 KDW N H17 SING N N 89 KDW C H18 SING N N 90 KDW C H19 SING N N 91 KDW C H20 SING N N 92 KDW C18 H21 SING N N 93 KDW C19 H22 SING N N 94 KDW C20 H23 SING N N 95 KDW C23 H24 SING N N 96 KDW C23 H25 SING N N 97 KDW C23 H26 SING N N 98 KDW C25 H27 SING N N 99 KDW C26 H28 SING N N 100 KDW C27 H29 SING N N 101 KDW C30 H30 SING N N 102 KDW C30 H31 SING N N 103 KDW C30 H32 SING N N 104 KDW C31 H33 SING N N 105 KDW C31 H34 SING N N 106 KDW C33 H35 SING N N 107 KDW C36 H36 SING N N 108 KDW C36 H37 SING N N 109 KDW C37 H38 SING N N 110 KDW C37 H39 SING N N 111 KDW C38 H40 SING N N 112 KDW C38 H41 SING N N 113 KDW C40 H42 SING N N 114 KDW C40 H43 SING N N 115 KDW C40 H44 SING N N 116 KDW C41 H45 SING N N 117 KDW C43 H46 SING N N 118 KDW C43 H47 SING N N 119 KDW C43 H48 SING N N 120 KDW C44 H49 SING N N 121 KDW C44 H50 SING N N 122 KDW C46 H51 SING N N 123 KDW C47 H52 SING N N 124 KDW C49 H53 SING N N 125 KDW C52 H54 SING N N 126 KDW C53 H55 SING N N 127 KDW C53 H56 SING N N 128 KDW C53 H57 SING N N 129 KDW N4 H58 SING N N 130 KDW N5 H60 SING N N 131 # # 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 KDW InChI InChI 1.03 "InChI=1S/C54H58N8O6/c1-35-17-47(29-57-13-15-61-39(5)63)53(65-31-43-19-41(23-55)25-59-27-43)21-51(35)67-33-45-9-7-11-49(37(45)3)50-12-8-10-46(38(50)4)34-68-52-22-54(66-32-44-20-42(24-56)26-60-28-44)48(18-36(52)2)30-58-14-16-62-40(6)64/h7-12,17-22,25-28,57-58H,13-16,29-34H2,1-6H3,(H,61,63)(H,62,64)" KDW InChIKey InChI 1.03 RNCINFJGGSQEHN-UHFFFAOYSA-N KDW SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N" KDW SMILES CACTVS 3.385 "CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N" KDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C" KDW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C" # _pdbx_chem_comp_identifier.comp_id KDW _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 "~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KDW "Create component" 2019-05-14 EBI KDW "Initial release" 2019-07-24 RCSB ##