data_4B7 # _chem_comp.id 4B7 _chem_comp.name "2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-24 _chem_comp.pdbx_modified_date 2016-02-26 _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 531.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4B7 _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 4YBK _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 4B7 O1 O1 O 0 1 N N N 62.250 60.777 109.941 3.382 1.920 -0.075 O1 4B7 1 4B7 C1 C1 C 0 1 N N N 62.914 61.292 109.062 2.912 0.798 -0.137 C1 4B7 2 4B7 N1 N1 N 0 1 N N N 62.410 61.815 107.883 3.724 -0.263 -0.316 N1 4B7 3 4B7 C2 C2 C 0 1 Y N N 61.052 62.027 107.546 5.097 -0.069 -0.508 C2 4B7 4 4B7 C13 C3 C 0 1 Y N N 60.779 62.267 106.177 5.841 -1.011 -1.207 C13 4B7 5 4B7 C12 C4 C 0 1 Y N N 59.499 62.558 105.758 7.195 -0.819 -1.395 C12 4B7 6 4B7 C5 C5 C 0 1 Y N N 58.465 62.577 106.715 7.813 0.314 -0.887 C5 4B7 7 4B7 O2 O2 O 0 1 N N N 57.236 62.971 106.309 9.147 0.502 -1.073 O2 4B7 8 4B7 C6 C6 C 0 1 Y N N 56.729 64.224 106.654 10.005 -0.161 -0.255 C6 4B7 9 4B7 C11 C7 C 0 1 Y N N 57.588 65.300 107.071 9.522 -1.103 0.642 C11 4B7 10 4B7 C10 C8 C 0 1 Y N N 57.004 66.533 107.375 10.397 -1.776 1.472 C10 4B7 11 4B7 C9 C9 C 0 1 Y N N 55.621 66.718 107.262 11.753 -1.512 1.411 C9 4B7 12 4B7 C8 C10 C 0 1 Y N N 54.802 65.660 106.840 12.237 -0.573 0.518 C8 4B7 13 4B7 C7 C11 C 0 1 Y N N 55.352 64.413 106.539 11.367 0.099 -0.319 C7 4B7 14 4B7 C4 C12 C 0 1 Y N N 58.704 62.277 108.023 7.071 1.256 -0.189 C4 4B7 15 4B7 C3 C13 C 0 1 Y N N 59.979 62.002 108.461 5.715 1.068 -0.004 C3 4B7 16 4B7 C14 C14 C 0 1 Y N N 64.347 61.248 109.207 1.469 0.601 -0.009 C14 4B7 17 4B7 C15 C15 C 0 1 Y N N 65.261 62.210 108.876 0.535 1.583 0.175 C15 4B7 18 4B7 N2 N2 N 0 1 Y N N 66.551 61.923 109.283 -0.694 1.140 0.258 N2 4B7 19 4B7 C16 C16 C 0 1 Y N N 66.535 60.727 109.916 -0.873 -0.146 0.157 C16 4B7 20 4B7 S S1 S 0 1 Y N N 65.022 59.974 110.001 0.622 -0.942 -0.075 S 4B7 21 4B7 N3 N3 N 0 1 N N N 67.731 60.181 110.408 -2.099 -0.777 0.223 N3 4B7 22 4B7 C17 C17 C 0 1 Y N N 67.866 58.981 111.128 -3.264 -0.025 0.302 C17 4B7 23 4B7 C27 C18 C 0 1 Y N N 69.180 58.575 111.531 -4.498 -0.649 0.451 C27 4B7 24 4B7 C20 C19 C 0 1 Y N N 69.272 57.426 112.377 -5.636 0.150 0.526 C20 4B7 25 4B7 N5 N4 N 0 1 Y N N 68.131 56.733 112.813 -5.503 1.472 0.453 N5 4B7 26 4B7 C18 C20 C 0 1 Y N N 66.911 57.218 112.359 -4.315 2.026 0.312 C18 4B7 27 4B7 C19 C21 C 0 1 N N N 65.660 56.564 112.877 -4.212 3.527 0.234 C19 4B7 28 4B7 N4 N5 N 0 1 Y N N 66.727 58.284 111.533 -3.215 1.305 0.242 N4 4B7 29 4B7 N6 N6 N 0 1 N N N 70.535 56.880 112.820 -6.889 -0.424 0.674 N6 4B7 30 4B7 C26 C22 C 0 1 N N N 70.728 55.510 113.360 -7.936 0.606 0.730 C26 4B7 31 4B7 C25 C23 C 0 1 N N N 71.143 55.674 114.816 -9.292 -0.062 0.973 C25 4B7 32 4B7 N7 N7 N 0 1 N N N 72.442 56.417 114.872 -9.561 -1.025 -0.104 N7 4B7 33 4B7 C22 C24 C 0 1 N N N 72.287 57.768 114.250 -8.514 -2.055 -0.159 C22 4B7 34 4B7 C21 C25 C 0 1 N N N 71.828 57.597 112.806 -7.158 -1.387 -0.402 C21 4B7 35 4B7 C23 C26 C 0 1 N N N 73.083 56.439 116.238 -10.889 -1.633 0.054 C23 4B7 36 4B7 C24 C27 C 0 1 N N N 72.299 57.214 117.279 -11.961 -0.642 -0.404 C24 4B7 37 4B7 O3 O3 O 0 1 N N N 72.633 58.591 117.232 -11.677 -0.216 -1.738 O3 4B7 38 4B7 H2 H1 H 0 1 N N N 63.083 62.073 107.190 3.356 -1.160 -0.313 H2 4B7 39 4B7 H11 H2 H 0 1 N N N 61.581 62.222 105.455 5.360 -1.894 -1.602 H11 4B7 40 4B7 H10 H3 H 0 1 N N N 59.293 62.767 104.719 7.774 -1.552 -1.939 H10 4B7 41 4B7 H9 H4 H 0 1 N N N 58.656 65.159 107.147 8.463 -1.310 0.691 H9 4B7 42 4B7 H8 H5 H 0 1 N N N 57.627 67.353 107.701 10.022 -2.509 2.171 H8 4B7 43 4B7 H7 H6 H 0 1 N N N 55.184 67.676 107.500 12.435 -2.039 2.061 H7 4B7 44 4B7 H6 H7 H 0 1 N N N 53.737 65.812 106.747 13.296 -0.368 0.472 H6 4B7 45 4B7 H5 H8 H 0 1 N N N 54.716 63.601 106.219 11.746 0.829 -1.019 H5 4B7 46 4B7 H4 H9 H 0 1 N N N 57.883 62.255 108.724 7.553 2.138 0.207 H4 4B7 47 4B7 H3 H10 H 0 1 N N N 60.157 61.768 109.500 5.137 1.803 0.535 H3 4B7 48 4B7 H12 H11 H 0 1 N N N 64.999 63.113 108.344 0.789 2.630 0.247 H12 4B7 49 4B7 H13 H12 H 0 1 N N N 68.569 60.696 110.229 -2.147 -1.746 0.214 H13 4B7 50 4B7 H30 H13 H 0 1 N N N 70.060 59.112 111.210 -4.572 -1.725 0.507 H30 4B7 51 4B7 H14 H14 H 0 1 N N N 64.779 57.088 112.477 -4.087 3.935 1.237 H14 4B7 52 4B7 H15 H15 H 0 1 N N N 65.637 55.512 112.557 -3.354 3.801 -0.379 H15 4B7 53 4B7 H16 H16 H 0 1 N N N 65.649 56.613 113.976 -5.121 3.931 -0.212 H16 4B7 54 4B7 H28 H17 H 0 1 N N N 69.790 54.940 113.294 -7.722 1.299 1.543 H28 4B7 55 4B7 H29 H18 H 0 1 N N N 71.515 54.987 112.797 -7.963 1.149 -0.214 H29 4B7 56 4B7 H27 H19 H 0 1 N N N 70.371 56.240 115.358 -9.274 -0.583 1.931 H27 4B7 57 4B7 H26 H20 H 0 1 N N N 71.264 54.683 115.279 -10.074 0.697 0.986 H26 4B7 58 4B7 H19 H22 H 0 1 N N N 73.251 58.297 114.271 -8.487 -2.598 0.785 H19 4B7 59 4B7 H20 H23 H 0 1 N N N 71.538 58.348 114.809 -8.729 -2.749 -0.972 H20 4B7 60 4B7 H17 H24 H 0 1 N N N 72.572 57.014 112.244 -7.176 -0.866 -1.360 H17 4B7 61 4B7 H18 H25 H 0 1 N N N 71.703 58.583 112.335 -6.376 -2.146 -0.415 H18 4B7 62 4B7 H22 H26 H 0 1 N N N 73.188 55.401 116.587 -10.948 -2.538 -0.552 H22 4B7 63 4B7 H21 H27 H 0 1 N N N 74.079 56.897 116.145 -11.052 -1.885 1.101 H21 4B7 64 4B7 H23 H28 H 0 1 N N N 71.223 57.096 117.083 -12.938 -1.125 -0.377 H23 4B7 65 4B7 H24 H29 H 0 1 N N N 72.535 56.819 118.278 -11.965 0.222 0.260 H24 4B7 66 4B7 H25 H30 H 0 1 N N N 72.134 59.061 117.889 -12.317 0.415 -2.094 H25 4B7 67 # 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 4B7 C12 C13 DOUB Y N 1 4B7 C12 C5 SING Y N 2 4B7 C13 C2 SING Y N 3 4B7 O2 C6 SING N N 4 4B7 O2 C5 SING N N 5 4B7 C7 C6 DOUB Y N 6 4B7 C7 C8 SING Y N 7 4B7 C6 C11 SING Y N 8 4B7 C5 C4 DOUB Y N 9 4B7 C8 C9 DOUB Y N 10 4B7 C11 C10 DOUB Y N 11 4B7 C9 C10 SING Y N 12 4B7 C2 N1 SING N N 13 4B7 C2 C3 DOUB Y N 14 4B7 N1 C1 SING N N 15 4B7 C4 C3 SING Y N 16 4B7 C15 C14 DOUB Y N 17 4B7 C15 N2 SING Y N 18 4B7 C1 C14 SING N N 19 4B7 C1 O1 DOUB N N 20 4B7 C14 S SING Y N 21 4B7 N2 C16 DOUB Y N 22 4B7 C16 S SING Y N 23 4B7 C16 N3 SING N N 24 4B7 N3 C17 SING N N 25 4B7 C17 C27 DOUB Y N 26 4B7 C17 N4 SING Y N 27 4B7 C27 C20 SING Y N 28 4B7 N4 C18 DOUB Y N 29 4B7 C18 N5 SING Y N 30 4B7 C18 C19 SING N N 31 4B7 C20 N5 DOUB Y N 32 4B7 C20 N6 SING N N 33 4B7 C21 N6 SING N N 34 4B7 C21 C22 SING N N 35 4B7 N6 C26 SING N N 36 4B7 C26 C25 SING N N 37 4B7 C22 N7 SING N N 38 4B7 C25 N7 SING N N 39 4B7 N7 C23 SING N N 40 4B7 C23 C24 SING N N 41 4B7 O3 C24 SING N N 42 4B7 N1 H2 SING N N 43 4B7 C13 H11 SING N N 44 4B7 C12 H10 SING N N 45 4B7 C11 H9 SING N N 46 4B7 C10 H8 SING N N 47 4B7 C9 H7 SING N N 48 4B7 C8 H6 SING N N 49 4B7 C7 H5 SING N N 50 4B7 C4 H4 SING N N 51 4B7 C3 H3 SING N N 52 4B7 C15 H12 SING N N 53 4B7 N3 H13 SING N N 54 4B7 C27 H30 SING N N 55 4B7 C19 H14 SING N N 56 4B7 C19 H15 SING N N 57 4B7 C19 H16 SING N N 58 4B7 C26 H28 SING N N 59 4B7 C26 H29 SING N N 60 4B7 C25 H27 SING N N 61 4B7 C25 H26 SING N N 62 4B7 C22 H19 SING N N 63 4B7 C22 H20 SING N N 64 4B7 C21 H17 SING N N 65 4B7 C21 H18 SING N N 66 4B7 C23 H22 SING N N 67 4B7 C23 H21 SING N N 68 4B7 C24 H23 SING N N 69 4B7 C24 H24 SING N N 70 4B7 O3 H25 SING N N 71 # 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 4B7 SMILES ACDLabs 12.01 "O=C(c1sc(nc1)Nc3nc(nc(N2CCN(CCO)CC2)c3)C)Nc5ccc(Oc4ccccc4)cc5" 4B7 InChI InChI 1.03 "InChI=1S/C27H29N7O3S/c1-19-29-24(17-25(30-19)34-13-11-33(12-14-34)15-16-35)32-27-28-18-23(38-27)26(36)31-20-7-9-22(10-8-20)37-21-5-3-2-4-6-21/h2-10,17-18,35H,11-16H2,1H3,(H,31,36)(H,28,29,30,32)" 4B7 InChIKey InChI 1.03 QUFCHHSHOLSVOT-UHFFFAOYSA-N 4B7 SMILES_CANONICAL CACTVS 3.385 "Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5" 4B7 SMILES CACTVS 3.385 "Cc1nc(Nc2sc(cn2)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc(n1)N5CCN(CCO)CC5" 4B7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5" 4B7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc(cc(n1)N2CCN(CC2)CCO)Nc3ncc(s3)C(=O)Nc4ccc(cc4)Oc5ccccc5" # 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 4B7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide" 4B7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-N-(4-phenoxyphenyl)-1,3-thiazole-5-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 4B7 "Create component" 2015-02-24 RCSB 4B7 "Initial release" 2016-03-02 RCSB #