data_GBW # _chem_comp.id GBW _chem_comp.name ;(2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H64 N8 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2019-01-11 _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 953.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GBW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6HM0 _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 GBW C10 C1 C 0 1 N N N 8.724 -0.205 -4.692 -13.689 0.871 -0.958 C10 GBW 1 GBW C13 C2 C 0 1 Y N N 6.245 -0.819 -4.766 -11.531 0.351 0.118 C13 GBW 2 GBW C15 C3 C 0 1 Y N N 5.134 -2.173 -3.056 -9.520 -0.647 -0.747 C15 GBW 3 GBW C17 C4 C 0 1 N N N 6.295 -3.413 -1.288 -8.921 -0.160 -2.995 C17 GBW 4 GBW C21 C5 C 0 1 N N N 1.206 -0.194 -2.090 -5.858 -2.191 1.588 C21 GBW 5 GBW C22 C6 C 0 1 N N N 0.292 0.396 -0.998 -5.302 -2.941 0.376 C22 GBW 6 GBW C24 C7 C 0 1 N N N 1.417 -0.678 0.709 -5.984 -1.119 -1.064 C24 GBW 7 GBW C26 C8 C 0 1 N N N 0.141 1.142 1.134 -4.255 -2.652 -1.789 C26 GBW 8 GBW O01 O1 O 0 1 N N N 11.156 0.544 -7.216 -16.004 3.456 -0.724 O01 GBW 9 GBW C02 C9 C 0 1 N N N 10.109 0.270 -6.734 -15.002 2.798 -0.506 C02 GBW 10 GBW C03 C10 C 0 1 Y N N 8.849 0.029 -7.616 -14.014 3.256 0.475 C03 GBW 11 GBW C04 C11 C 0 1 Y N N 8.938 0.140 -9.016 -14.160 4.438 1.196 C04 GBW 12 GBW N05 N1 N 0 1 Y N N 7.864 -0.081 -9.793 -13.231 4.795 2.061 N05 GBW 13 GBW C06 C12 C 0 1 Y N N 6.639 -0.425 -9.293 -12.146 4.071 2.283 C06 GBW 14 GBW C07 C13 C 0 1 Y N N 6.478 -0.547 -7.923 -11.918 2.895 1.621 C07 GBW 15 GBW C08 C14 C 0 1 Y N N 7.616 -0.327 -7.048 -12.863 2.461 0.691 C08 GBW 16 GBW C09 C15 C 0 1 N N N 7.524 -0.440 -5.520 -12.719 1.217 -0.073 C09 GBW 17 GBW N11 N2 N 0 1 N N N 10.004 0.148 -5.278 -14.791 1.641 -1.166 N11 GBW 18 GBW C12 C16 C 0 1 N N N 11.166 0.378 -4.363 -15.787 1.197 -2.144 C12 GBW 19 GBW C14 C17 C 0 1 Y N N 6.297 -1.816 -3.760 -10.629 0.163 -0.928 C14 GBW 20 GBW O16 O2 O 0 1 N N N 5.134 -3.183 -2.049 -8.640 -0.831 -1.766 O16 GBW 21 GBW C18 C18 C 0 1 Y N N 3.886 -1.519 -3.365 -9.306 -1.270 0.475 C18 GBW 22 GBW C19 C19 C 0 1 N N N 2.583 -1.962 -2.574 -8.097 -2.149 0.669 C19 GBW 23 GBW N20 N3 N 0 1 N N N 2.191 -1.071 -1.647 -6.976 -1.339 1.163 N20 GBW 24 GBW N23 N4 N 0 1 N N N 0.917 0.504 0.239 -4.865 -1.972 -0.639 N23 GBW 25 GBW C25 C20 C 0 1 N N N 2.015 -1.627 -0.392 -6.540 -0.369 0.149 C25 GBW 26 GBW C27 C21 C 0 1 N N N 0.392 2.674 1.044 -3.593 -1.617 -2.701 C27 GBW 27 GBW O28 O3 O 0 1 N N N -0.810 3.402 0.757 -2.507 -0.997 -2.009 O28 GBW 28 GBW C29 C22 C 0 1 N N N -0.822 4.696 1.345 -1.818 -0.009 -2.777 C29 GBW 29 GBW C65 C23 C 0 1 Y N N 3.842 -0.534 -4.346 -10.196 -1.075 1.521 C65 GBW 30 GBW O66 O4 O 0 1 N N N 2.609 0.109 -4.670 -9.982 -1.687 2.716 O66 GBW 31 GBW C67 C24 C 0 1 N N N 2.472 0.625 -5.983 -10.938 -1.442 3.750 C67 GBW 32 GBW C68 C25 C 0 1 Y N N 5.025 -0.169 -5.052 -11.310 -0.271 1.345 C68 GBW 33 GBW H1 H1 H 0 1 N N N 8.647 -0.299 -3.619 -13.579 -0.045 -1.519 H1 GBW 34 GBW H2 H2 H 0 1 N N N 6.107 -4.222 -0.567 -8.143 -0.392 -3.722 H2 GBW 35 GBW H3 H3 H 0 1 N N N 7.120 -3.701 -1.956 -9.886 -0.492 -3.378 H3 GBW 36 GBW H4 H4 H 0 1 N N N 6.566 -2.495 -0.746 -8.949 0.916 -2.823 H4 GBW 37 GBW H5 H5 H 0 1 N N N 1.704 0.643 -2.601 -6.209 -2.909 2.330 H5 GBW 38 GBW H6 H6 H 0 1 N N N 0.570 -0.735 -2.806 -5.073 -1.572 2.024 H6 GBW 39 GBW H7 H7 H 0 1 N N N -0.030 1.399 -1.316 -4.453 -3.553 0.684 H7 GBW 40 GBW H8 H8 H 0 1 N N N -0.588 -0.255 -0.889 -6.078 -3.582 -0.043 H8 GBW 41 GBW H9 H9 H 0 1 N N N 0.603 -1.215 1.218 -5.633 -0.402 -1.806 H9 GBW 42 GBW H10 H10 H 0 1 N N N 2.214 -0.449 1.432 -6.768 -1.739 -1.500 H10 GBW 43 GBW H11 H11 H 0 1 N N N -0.917 0.931 0.918 -3.503 -3.359 -1.436 H11 GBW 44 GBW H12 H12 H 0 1 N N N 0.385 0.790 2.147 -5.024 -3.188 -2.345 H12 GBW 45 GBW H13 H13 H 0 1 N N N 9.880 0.406 -9.471 -15.030 5.060 1.047 H13 GBW 46 GBW H14 H14 H 0 1 N N N 5.807 -0.600 -9.959 -11.422 4.418 3.005 H14 GBW 47 GBW H15 H15 H 0 1 N N N 5.514 -0.804 -7.509 -11.027 2.317 1.814 H15 GBW 48 GBW H16 H16 H 0 1 N N N 10.847 0.230 -3.321 -16.601 1.921 -2.189 H16 GBW 49 GBW H17 H17 H 0 1 N N N 11.970 -0.333 -4.605 -15.320 1.112 -3.125 H17 GBW 50 GBW H18 H18 H 0 1 N N N 11.535 1.406 -4.491 -16.182 0.226 -1.845 H18 GBW 51 GBW H19 H19 H 0 1 N N N 7.234 -2.303 -3.533 -10.795 0.647 -1.879 H19 GBW 52 GBW H20 H20 H 0 1 N N N 1.765 -2.095 -3.297 -8.329 -2.930 1.393 H20 GBW 53 GBW H21 H21 H 0 1 N N N 2.788 -2.919 -2.072 -7.824 -2.606 -0.282 H21 GBW 54 GBW H24 H24 H 0 1 N N N 1.338 -2.487 -0.498 -5.763 0.271 0.568 H24 GBW 55 GBW H25 H25 H 0 1 N N N 2.997 -1.975 -0.038 -7.388 0.242 -0.159 H25 GBW 56 GBW H26 H26 H 0 1 N N N 1.123 2.867 0.245 -3.218 -2.111 -3.598 H26 GBW 57 GBW H27 H27 H 0 1 N N N 0.798 3.024 2.005 -4.325 -0.860 -2.982 H27 GBW 58 GBW H28 H28 H 0 1 N N N -0.270 5.568 0.964 -1.406 -0.469 -3.675 H28 GBW 59 GBW H29 H29 H 0 1 N N N -1.486 5.011 2.164 -2.513 0.782 -3.059 H29 GBW 60 GBW H31 H31 H 0 1 N N N 1.481 1.090 -6.093 -10.650 -1.989 4.648 H31 GBW 61 GBW H32 H32 H 0 1 N N N 3.252 1.379 -6.164 -10.972 -0.375 3.969 H32 GBW 62 GBW H33 H33 H 0 1 N N N 2.577 -0.193 -6.711 -11.922 -1.777 3.421 H33 GBW 63 GBW H34 H34 H 0 1 N N N 4.988 0.604 -5.805 -12.007 -0.127 2.157 H34 GBW 64 GBW C1 C26 C 0 1 N N N ? ? ? -0.682 0.585 -1.941 C1 GBW 65 GBW O1 O5 O 0 1 N N N ? ? ? 0.289 -0.428 -1.669 O1 GBW 66 GBW C2 C27 C 0 1 N N N ? ? ? 1.398 0.025 -0.890 C2 GBW 67 GBW C3 C28 C 0 1 N N N ? ? ? 2.353 -1.118 -0.664 C3 GBW 68 GBW N1 N5 N 0 1 N N N ? ? ? 3.480 -0.924 0.050 N1 GBW 69 GBW O2 O6 O 0 1 N N N ? ? ? 2.109 -2.213 -1.125 O2 GBW 70 GBW C4 C29 C 0 1 N N S ? ? ? 4.409 -2.036 0.269 C4 GBW 71 GBW C5 C30 C 0 1 N N N ? ? ? 5.792 -1.492 0.518 C5 GBW 72 GBW C6 C31 C 0 1 N N N ? ? ? 3.954 -2.849 1.483 C6 GBW 73 GBW C7 C32 C 0 1 N N N ? ? ? 2.617 -3.524 1.172 C7 GBW 74 GBW C8 C33 C 0 1 N N N ? ? ? 5.003 -3.916 1.804 C8 GBW 75 GBW C9 C34 C 0 1 N N N ? ? ? 3.788 -1.918 2.686 C9 GBW 76 GBW O3 O7 O 0 1 N N N ? ? ? 5.935 -0.447 1.115 O3 GBW 77 GBW N2 N6 N 0 1 N N N ? ? ? 6.871 -2.169 0.076 N2 GBW 78 GBW C11 C35 C 0 1 N N N ? ? ? 6.841 -3.388 -0.751 C11 GBW 79 GBW C16 C36 C 0 1 N N R ? ? ? 8.192 -4.092 -0.469 C16 GBW 80 GBW C20 C37 C 0 1 N N N ? ? ? 9.154 -2.881 -0.340 C20 GBW 81 GBW C23 C38 C 0 1 N N S ? ? ? 8.273 -1.808 0.335 C23 GBW 82 GBW O4 O8 O 0 1 N N N ? ? ? 8.138 -4.835 0.751 O4 GBW 83 GBW C28 C39 C 0 1 N N N ? ? ? 8.578 -0.453 -0.251 C28 GBW 84 GBW N3 N7 N 0 1 N N N ? ? ? 9.816 0.067 -0.138 N3 GBW 85 GBW O5 O9 O 0 1 N N N ? ? ? 7.708 0.169 -0.824 O5 GBW 86 GBW C30 C40 C 0 1 N N N ? ? ? 10.112 1.384 -0.707 C30 GBW 87 GBW C31 C41 C 0 1 Y N N ? ? ? 11.555 1.731 -0.446 C31 GBW 88 GBW C32 C42 C 0 1 Y N N ? ? ? 12.526 1.372 -1.363 C32 GBW 89 GBW C33 C43 C 0 1 Y N N ? ? ? 13.849 1.687 -1.130 C33 GBW 90 GBW C34 C44 C 0 1 Y N N ? ? ? 14.206 2.369 0.034 C34 GBW 91 GBW C35 C45 C 0 1 Y N N ? ? ? 13.221 2.729 0.955 C35 GBW 92 GBW C36 C46 C 0 1 Y N N ? ? ? 11.901 2.413 0.707 C36 GBW 93 GBW C41 C47 C 0 1 Y N N ? ? ? 15.622 2.710 0.290 C41 GBW 94 GBW S1 S1 S 0 1 Y N N ? ? ? 16.495 2.454 1.800 S1 GBW 95 GBW C38 C48 C 0 1 Y N N ? ? ? 17.908 3.121 1.107 C38 GBW 96 GBW N4 N8 N 0 1 Y N N ? ? ? 17.686 3.474 -0.115 N4 GBW 97 GBW C40 C49 C 0 1 Y N N ? ? ? 16.479 3.267 -0.592 C40 GBW 98 GBW C37 C50 C 0 1 N N N ? ? ? 16.082 3.631 -2.000 C37 GBW 99 GBW H22 H22 H 0 1 N N N ? ? ? -0.213 1.400 -2.493 H22 GBW 100 GBW H23 H23 H 0 1 N N N ? ? ? -1.083 0.966 -1.002 H23 GBW 101 GBW H30 H30 H 0 1 N N N ? ? ? 1.911 0.828 -1.419 H30 GBW 102 GBW H35 H35 H 0 1 N N N ? ? ? 1.040 0.394 0.072 H35 GBW 103 GBW H36 H36 H 0 1 N N N ? ? ? 3.676 -0.049 0.419 H36 GBW 104 GBW H37 H37 H 0 1 N N N ? ? ? 4.423 -2.676 -0.613 H37 GBW 105 GBW H38 H38 H 0 1 N N N ? ? ? 2.735 -4.187 0.315 H38 GBW 106 GBW H39 H39 H 0 1 N N N ? ? ? 2.293 -4.103 2.037 H39 GBW 107 GBW H40 H40 H 0 1 N N N ? ? ? 1.870 -2.764 0.944 H40 GBW 108 GBW H41 H41 H 0 1 N N N ? ? ? 5.972 -3.440 1.950 H41 GBW 109 GBW H42 H42 H 0 1 N N N ? ? ? 4.716 -4.444 2.713 H42 GBW 110 GBW H43 H43 H 0 1 N N N ? ? ? 5.066 -4.623 0.977 H43 GBW 111 GBW H44 H44 H 0 1 N N N ? ? ? 3.042 -1.158 2.458 H44 GBW 112 GBW H45 H45 H 0 1 N N N ? ? ? 3.464 -2.498 3.551 H45 GBW 113 GBW H46 H46 H 0 1 N N N ? ? ? 4.741 -1.437 2.908 H46 GBW 114 GBW H47 H47 H 0 1 N N N ? ? ? 6.011 -4.028 -0.454 H47 GBW 115 GBW H48 H48 H 0 1 N N N ? ? ? 6.762 -3.129 -1.807 H48 GBW 116 GBW H49 H49 H 0 1 N N N ? ? ? 8.480 -4.734 -1.302 H49 GBW 117 GBW H50 H50 H 0 1 N N N ? ? ? 10.009 -3.133 0.288 H50 GBW 118 GBW H51 H51 H 0 1 N N N ? ? ? 9.482 -2.544 -1.323 H51 GBW 119 GBW H52 H52 H 0 1 N N N ? ? ? 8.457 -1.800 1.409 H52 GBW 120 GBW H53 H53 H 0 1 N N N ? ? ? 7.478 -5.542 0.752 H53 GBW 121 GBW H54 H54 H 0 1 N N N ? ? ? 10.511 -0.431 0.320 H54 GBW 122 GBW H55 H55 H 0 1 N N N ? ? ? 9.931 1.364 -1.782 H55 GBW 123 GBW H56 H56 H 0 1 N N N ? ? ? 9.468 2.132 -0.244 H56 GBW 124 GBW H57 H57 H 0 1 N N N ? ? ? 12.249 0.844 -2.263 H57 GBW 125 GBW H58 H58 H 0 1 N N N ? ? ? 14.607 1.406 -1.846 H58 GBW 126 GBW H59 H59 H 0 1 N N N ? ? ? 13.491 3.257 1.858 H59 GBW 127 GBW H60 H60 H 0 1 N N N ? ? ? 11.138 2.690 1.419 H60 GBW 128 GBW H61 H61 H 0 1 N N N ? ? ? 18.853 3.230 1.619 H61 GBW 129 GBW H62 H62 H 0 1 N N N ? ? ? 16.187 2.757 -2.644 H62 GBW 130 GBW H63 H63 H 0 1 N N N ? ? ? 15.046 3.967 -2.010 H63 GBW 131 GBW H64 H64 H 0 1 N N N ? ? ? 16.727 4.430 -2.364 H64 GBW 132 # 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 GBW N05 C06 DOUB Y N 1 GBW N05 C04 SING Y N 2 GBW C06 C07 SING Y N 3 GBW C04 C03 DOUB Y N 4 GBW C07 C08 DOUB Y N 5 GBW C03 C08 SING Y N 6 GBW C03 C02 SING N N 7 GBW O01 C02 DOUB N N 8 GBW C08 C09 SING N N 9 GBW C02 N11 SING N N 10 GBW C67 O66 SING N N 11 GBW C09 C13 SING N N 12 GBW C09 C10 DOUB N N 13 GBW N11 C10 SING N N 14 GBW N11 C12 SING N N 15 GBW C68 C13 DOUB Y N 16 GBW C68 C65 SING Y N 17 GBW C13 C14 SING Y N 18 GBW O66 C65 SING N N 19 GBW C65 C18 DOUB Y N 20 GBW C14 C15 DOUB Y N 21 GBW C18 C15 SING Y N 22 GBW C18 C19 SING N N 23 GBW C15 O16 SING N N 24 GBW C19 N20 SING N N 25 GBW C21 N20 SING N N 26 GBW C21 C22 SING N N 27 GBW O16 C17 SING N N 28 GBW N20 C25 SING N N 29 GBW C22 N23 SING N N 30 GBW C25 C24 SING N N 31 GBW N23 C24 SING N N 32 GBW N23 C26 SING N N 33 GBW O28 C27 SING N N 34 GBW O28 C29 SING N N 35 GBW C27 C26 SING N N 36 GBW C10 H1 SING N N 37 GBW C17 H2 SING N N 38 GBW C17 H3 SING N N 39 GBW C17 H4 SING N N 40 GBW C21 H5 SING N N 41 GBW C21 H6 SING N N 42 GBW C22 H7 SING N N 43 GBW C22 H8 SING N N 44 GBW C24 H9 SING N N 45 GBW C24 H10 SING N N 46 GBW C26 H11 SING N N 47 GBW C26 H12 SING N N 48 GBW C04 H13 SING N N 49 GBW C06 H14 SING N N 50 GBW C07 H15 SING N N 51 GBW C12 H16 SING N N 52 GBW C12 H17 SING N N 53 GBW C12 H18 SING N N 54 GBW C14 H19 SING N N 55 GBW C19 H20 SING N N 56 GBW C19 H21 SING N N 57 GBW C25 H24 SING N N 58 GBW C25 H25 SING N N 59 GBW C27 H26 SING N N 60 GBW C27 H27 SING N N 61 GBW C29 H28 SING N N 62 GBW C29 H29 SING N N 63 GBW C67 H31 SING N N 64 GBW C67 H32 SING N N 65 GBW C67 H33 SING N N 66 GBW C68 H34 SING N N 67 GBW C29 C1 SING N N 68 GBW C1 O1 SING N N 69 GBW O1 C2 SING N N 70 GBW C2 C3 SING N N 71 GBW C3 N1 SING N N 72 GBW C3 O2 DOUB N N 73 GBW N1 C4 SING N N 74 GBW C4 C5 SING N N 75 GBW C4 C6 SING N N 76 GBW C6 C7 SING N N 77 GBW C6 C8 SING N N 78 GBW C6 C9 SING N N 79 GBW C5 O3 DOUB N N 80 GBW C5 N2 SING N N 81 GBW N2 C11 SING N N 82 GBW C11 C16 SING N N 83 GBW C16 C20 SING N N 84 GBW C20 C23 SING N N 85 GBW C23 N2 SING N N 86 GBW C16 O4 SING N N 87 GBW C23 C28 SING N N 88 GBW C28 N3 SING N N 89 GBW C28 O5 DOUB N N 90 GBW N3 C30 SING N N 91 GBW C30 C31 SING N N 92 GBW C31 C32 SING Y N 93 GBW C32 C33 DOUB Y N 94 GBW C33 C34 SING Y N 95 GBW C34 C35 DOUB Y N 96 GBW C35 C36 SING Y N 97 GBW C36 C31 DOUB Y N 98 GBW C34 C41 SING N N 99 GBW C41 S1 SING Y N 100 GBW S1 C38 SING Y N 101 GBW C38 N4 DOUB Y N 102 GBW N4 C40 SING Y N 103 GBW C40 C41 DOUB Y N 104 GBW C40 C37 SING N N 105 GBW C1 H22 SING N N 106 GBW C1 H23 SING N N 107 GBW C2 H30 SING N N 108 GBW C2 H35 SING N N 109 GBW N1 H36 SING N N 110 GBW C4 H37 SING N N 111 GBW C7 H38 SING N N 112 GBW C7 H39 SING N N 113 GBW C7 H40 SING N N 114 GBW C8 H41 SING N N 115 GBW C8 H42 SING N N 116 GBW C8 H43 SING N N 117 GBW C9 H44 SING N N 118 GBW C9 H45 SING N N 119 GBW C9 H46 SING N N 120 GBW C11 H47 SING N N 121 GBW C11 H48 SING N N 122 GBW C16 H49 SING N N 123 GBW C20 H50 SING N N 124 GBW C20 H51 SING N N 125 GBW C23 H52 SING N N 126 GBW O4 H53 SING N N 127 GBW N3 H54 SING N N 128 GBW C30 H55 SING N N 129 GBW C30 H56 SING N N 130 GBW C32 H57 SING N N 131 GBW C33 H58 SING N N 132 GBW C35 H59 SING N N 133 GBW C36 H60 SING N N 134 GBW C38 H61 SING N N 135 GBW C37 H62 SING N N 136 GBW C37 H63 SING N N 137 GBW C37 H64 SING N N 138 # 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 GBW InChI InChI 1.03 ;InChI=1S/C50H64N8O9S/c1-32-45(68-31-53-32)34-10-8-33(9-11-34)25-52-47(61)41-24-36(59)27-58(41)49(63)46(50(2,3)4)54-44(60)30-67-21-20-66-19-18-56-14-16-57(17-15-56)29-40-42(64-6)22-35(23-43(40)65-7)39-28-55(5)48(62)38-26-51-13-12-37(38)39/h8-13,22-23,26,28,31,36,41,46,59H,14-21,24-25,27,29-30H2,1-7H3,(H,52,61)(H,54,60) ; GBW InChIKey InChI 1.03 RPMQBLMPGMFXLD-UHFFFAOYSA-N GBW SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5scnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc67" GBW SMILES CACTVS 3.385 "COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5scnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc67" GBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)C)OC)O" GBW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCN4CCN(CC4)Cc5c(cc(cc5OC)C6=CN(C(=O)c7c6ccnc7)C)OC)O" # 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 GBW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GBW "Create component" 2018-09-11 EBI GBW "Initial release" 2019-01-16 RCSB #