data_BYU # _chem_comp.id BYU _chem_comp.name "N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 Cl2 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-29 _chem_comp.pdbx_modified_date 2020-05-01 _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 551.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BYU _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 6JPE _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 BYU C4 C1 C 0 1 Y N N 45.177 -0.436 82.379 -0.835 -0.522 0.374 C4 BYU 1 BYU C5 C2 C 0 1 Y N N 44.283 0.183 83.255 -2.210 -0.606 0.585 C5 BYU 2 BYU C6 C3 C 0 1 Y N N 44.624 1.351 83.980 -2.818 -1.855 0.477 C6 BYU 3 BYU N1 N1 N 0 1 Y N N 45.840 1.869 83.800 -2.068 -2.915 0.179 N1 BYU 4 BYU N3 N2 N 0 1 Y N N 46.381 0.112 82.241 -0.157 -1.633 0.079 N3 BYU 5 BYU CAX C4 C 0 1 N N N 46.318 1.989 88.431 -4.918 4.179 1.947 CAX BYU 6 BYU CAW C5 C 0 1 N N N 45.133 1.520 89.298 -4.571 2.897 1.879 CAW BYU 7 BYU CAV C6 C 0 1 N N N 43.868 1.046 88.529 -5.261 1.997 0.942 CAV BYU 8 BYU OAY O1 O 0 1 N N N 43.211 0.130 88.995 -6.209 2.402 0.297 OAY BYU 9 BYU NAU N3 N 0 1 N N N 43.579 1.674 87.375 -4.843 0.724 0.800 NAU BYU 10 BYU CAN C7 C 0 1 Y N N 42.477 1.423 86.625 -5.416 -0.095 -0.181 CAN BYU 11 BYU CAO C8 C 0 1 Y N N 41.248 1.035 87.158 -6.310 0.439 -1.098 CAO BYU 12 BYU CAP C9 C 0 1 Y N N 40.152 0.854 86.302 -6.873 -0.371 -2.066 CAP BYU 13 BYU CAQ C10 C 0 1 Y N N 40.285 1.096 84.949 -6.549 -1.714 -2.124 CAQ BYU 14 BYU CAR C11 C 0 1 Y N N 41.499 1.495 84.387 -5.659 -2.255 -1.215 CAR BYU 15 BYU CAT C12 C 0 1 N N N 41.554 1.751 82.979 -5.309 -3.719 -1.283 CAT BYU 16 BYU CAM C13 C 0 1 Y N N 42.602 1.651 85.257 -5.084 -1.448 -0.244 CAM BYU 17 BYU NAS N4 N 0 1 N N N 43.825 2.062 84.822 -4.183 -1.993 0.678 NAS BYU 18 BYU C2 C14 C 0 1 Y N N 46.740 1.259 82.949 -0.770 -2.794 -0.013 C2 BYU 19 BYU CAD C15 C 0 1 Y N N 44.837 -1.550 81.566 -0.138 0.782 0.469 CAD BYU 20 BYU CAE C16 C 0 1 Y N N 43.558 -2.082 81.690 -0.860 1.961 0.661 CAE BYU 21 BYU CAF C17 C 0 1 Y N N 43.152 -3.141 80.877 -0.162 3.155 0.744 CAF BYU 22 BYU CAA C18 C 0 1 Y N N 44.025 -3.633 79.920 1.216 3.145 0.636 CAA BYU 23 BYU NAB N5 N 0 1 Y N N 45.308 -3.076 79.772 1.879 2.019 0.455 NAB BYU 24 BYU CAC C19 C 0 1 Y N N 45.689 -2.068 80.565 1.260 0.852 0.375 CAC BYU 25 BYU NBF N6 N 0 1 N N N 46.937 -1.556 80.429 1.997 -0.307 0.185 NBF BYU 26 BYU CBE C20 C 0 1 Y N N 47.805 -1.787 79.405 3.379 -0.232 -0.021 CBE BYU 27 BYU CAZ C21 C 0 1 Y N N 48.640 -2.890 79.314 4.243 -0.953 0.792 CAZ BYU 28 BYU CLH CL1 CL 0 0 N N N 48.558 -4.108 80.528 3.610 -1.950 2.065 CLH BYU 29 BYU CBD C22 C 0 1 Y N N 48.001 -0.827 78.458 3.887 0.560 -1.043 CBD BYU 30 BYU CLG CL2 CL 0 0 N N N 47.004 0.573 78.491 2.808 1.457 -2.065 CLG BYU 31 BYU CBC C23 C 0 1 Y N N 48.949 -0.965 77.456 5.257 0.634 -1.246 CBC BYU 32 BYU OBK O2 O 0 1 N N N 48.998 0.095 76.600 5.754 1.409 -2.246 OBK BYU 33 BYU CBL C24 C 0 1 N N N 50.313 0.447 76.164 7.175 1.439 -2.398 CBL BYU 34 BYU CBB C25 C 0 1 Y N N 49.777 -2.052 77.332 6.119 -0.082 -0.430 CBB BYU 35 BYU CBA C26 C 0 1 Y N N 49.600 -3.036 78.288 5.613 -0.878 0.587 CBA BYU 36 BYU OBI O3 O 0 1 N N N 50.326 -4.210 78.349 6.459 -1.579 1.387 OBI BYU 37 BYU CBJ C27 C 0 1 N N N 51.333 -4.380 77.337 7.858 -1.449 1.123 CBJ BYU 38 BYU H1 H1 H 0 1 N N N 43.299 -0.243 83.384 -2.789 0.273 0.825 H1 BYU 39 BYU H2 H2 H 0 1 N N N 46.238 1.975 87.354 -4.358 4.857 2.575 H2 BYU 40 BYU H3 H3 H 0 1 N N N 47.228 2.331 88.900 -5.759 4.542 1.375 H3 BYU 41 BYU H5 H5 H 0 1 N N N 45.179 1.521 90.377 -3.782 2.516 2.511 H5 BYU 42 BYU H7 H7 H 0 1 N N N 44.218 2.371 87.049 -4.147 0.374 1.377 H7 BYU 43 BYU H8 H8 H 0 1 N N N 41.141 0.875 88.221 -6.565 1.487 -1.055 H8 BYU 44 BYU H9 H9 H 0 1 N N N 39.204 0.525 86.701 -7.569 0.046 -2.779 H9 BYU 45 BYU H10 H10 H 0 1 N N N 39.425 0.973 84.307 -6.992 -2.343 -2.882 H10 BYU 46 BYU H11 H11 H 0 1 N N N 41.310 2.806 82.788 -5.034 -3.980 -2.305 H11 BYU 47 BYU H12 H12 H 0 1 N N N 42.566 1.536 82.607 -4.470 -3.923 -0.617 H12 BYU 48 BYU H13 H13 H 0 1 N N N 40.828 1.107 82.461 -6.170 -4.313 -0.975 H13 BYU 49 BYU H14 H14 H 0 1 N N N 44.160 2.948 85.143 -4.513 -2.468 1.457 H14 BYU 50 BYU H15 H15 H 0 1 N N N 47.730 1.673 82.830 -0.192 -3.674 -0.254 H15 BYU 51 BYU H16 H16 H 0 1 N N N 42.875 -1.673 82.420 -1.937 1.943 0.742 H16 BYU 52 BYU H17 H17 H 0 1 N N N 42.169 -3.572 80.992 -0.690 4.085 0.891 H17 BYU 53 BYU H18 H18 H 0 1 N N N 43.718 -4.450 79.283 1.760 4.076 0.701 H18 BYU 54 BYU H19 H19 H 0 1 N N N 47.253 -0.946 81.155 1.555 -1.171 0.194 H19 BYU 55 BYU H20 H20 H 0 1 N N N 50.255 1.307 75.481 7.631 1.814 -1.482 H20 BYU 56 BYU H21 H21 H 0 1 N N N 50.930 0.712 77.036 7.540 0.431 -2.599 H21 BYU 57 BYU H22 H22 H 0 1 N N N 50.766 -0.407 75.640 7.438 2.093 -3.230 H22 BYU 58 BYU H23 H23 H 0 1 N N N 50.513 -2.133 76.546 7.186 -0.023 -0.589 H23 BYU 59 BYU H24 H24 H 0 1 N N N 51.843 -5.344 77.484 8.152 -0.404 1.229 H24 BYU 60 BYU H25 H25 H 0 1 N N N 50.861 -4.363 76.344 8.419 -2.058 1.831 H25 BYU 61 BYU H26 H26 H 0 1 N N N 52.066 -3.563 77.408 8.069 -1.784 0.108 H26 BYU 62 # # 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 BYU CBL OBK SING N N 1 BYU OBK CBC SING N N 2 BYU CBB CBC DOUB Y N 3 BYU CBB CBA SING Y N 4 BYU CBJ OBI SING N N 5 BYU CBC CBD SING Y N 6 BYU CBA OBI SING N N 7 BYU CBA CAZ DOUB Y N 8 BYU CBD CLG SING N N 9 BYU CBD CBE DOUB Y N 10 BYU CAZ CBE SING Y N 11 BYU CAZ CLH SING N N 12 BYU CBE NBF SING N N 13 BYU NAB CAA DOUB Y N 14 BYU NAB CAC SING Y N 15 BYU CAA CAF SING Y N 16 BYU NBF CAC SING N N 17 BYU CAC CAD DOUB Y N 18 BYU CAF CAE DOUB Y N 19 BYU CAD CAE SING Y N 20 BYU CAD C4 SING N N 21 BYU N3 C4 DOUB Y N 22 BYU N3 C2 SING Y N 23 BYU C4 C5 SING Y N 24 BYU C2 N1 DOUB Y N 25 BYU CAT CAR SING N N 26 BYU C5 C6 DOUB Y N 27 BYU N1 C6 SING Y N 28 BYU C6 NAS SING N N 29 BYU CAR CAQ DOUB Y N 30 BYU CAR CAM SING Y N 31 BYU NAS CAM SING N N 32 BYU CAQ CAP SING Y N 33 BYU CAM CAN DOUB Y N 34 BYU CAP CAO DOUB Y N 35 BYU CAN CAO SING Y N 36 BYU CAN NAU SING N N 37 BYU NAU CAV SING N N 38 BYU CAX CAW DOUB N N 39 BYU CAV OAY DOUB N N 40 BYU CAV CAW SING N N 41 BYU C5 H1 SING N N 42 BYU CAX H2 SING N N 43 BYU CAX H3 SING N N 44 BYU CAW H5 SING N N 45 BYU NAU H7 SING N N 46 BYU CAO H8 SING N N 47 BYU CAP H9 SING N N 48 BYU CAQ H10 SING N N 49 BYU CAT H11 SING N N 50 BYU CAT H12 SING N N 51 BYU CAT H13 SING N N 52 BYU NAS H14 SING N N 53 BYU C2 H15 SING N N 54 BYU CAE H16 SING N N 55 BYU CAF H17 SING N N 56 BYU CAA H18 SING N N 57 BYU NBF H19 SING N N 58 BYU CBL H20 SING N N 59 BYU CBL H21 SING N N 60 BYU CBL H22 SING N N 61 BYU CBB H23 SING N N 62 BYU CBJ H24 SING N N 63 BYU CBJ H25 SING N N 64 BYU CBJ H26 SING N N 65 # # 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 BYU InChI InChI 1.03 "InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34)" BYU InChIKey InChI 1.03 ZQYUWUUBHKOFPC-UHFFFAOYSA-N BYU SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl" BYU SMILES CACTVS 3.385 "COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl" BYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C" BYU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C" # _pdbx_chem_comp_identifier.comp_id BYU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BYU "Create component" 2019-03-29 PDBJ BYU "Initial release" 2020-05-06 RCSB ##