data_P06 # _chem_comp.id P06 _chem_comp.name Dabrafenib _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 F3 N5 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 519.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P06 _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 4K1A _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 P06 C1 C1 C 0 1 Y N N 0.357 -5.140 5.577 0.333 -3.488 -0.295 C1 P06 1 P06 C2 C2 C 0 1 Y N N -1.167 -3.610 6.430 2.220 -2.210 0.071 C2 P06 2 P06 N3 N3 N 0 1 Y N N -0.086 -4.404 6.627 0.944 -2.314 -0.305 N3 P06 3 P06 C4 C4 C 0 1 Y N N -1.812 -3.530 5.209 2.903 -3.364 0.479 C4 P06 4 P06 N6 N6 N 0 1 Y N N -0.221 -5.120 4.357 0.955 -4.593 0.090 N6 P06 5 P06 C7 C7 C 0 1 Y N N -1.292 -4.316 4.206 2.222 -4.566 0.477 C7 P06 6 P06 N9 N9 N 0 1 N N N 1.460 -5.959 5.760 -0.991 -3.562 -0.691 N9 P06 7 P06 C12 C12 C 0 1 Y N N -1.577 -2.840 7.608 2.900 -0.902 0.059 C12 P06 8 P06 S13 S13 S 0 1 Y N N -0.502 -2.791 8.958 4.526 -0.570 0.650 S13 P06 9 P06 C14 C14 C 0 1 Y N N -1.591 -1.782 9.832 4.364 1.075 0.218 C14 P06 10 P06 N15 N15 N 0 1 Y N N -2.691 -1.489 9.173 3.208 1.301 -0.306 N15 P06 11 P06 C16 C16 C 0 1 Y N N -2.697 -2.077 7.922 2.382 0.277 -0.422 C16 P06 12 P06 C17 C17 C 0 1 N N N -1.290 -1.279 11.243 5.430 2.121 0.421 C17 P06 13 P06 C18 C18 C 0 1 N N N -0.012 -1.915 11.817 6.659 1.478 1.067 C18 P06 14 P06 C22 C22 C 0 1 N N N -2.457 -1.650 12.183 5.820 2.722 -0.931 C22 P06 15 P06 C26 C26 C 0 1 N N N -1.142 0.253 11.243 4.893 3.225 1.334 C26 P06 16 P06 C30 C30 C 0 1 Y N N -3.865 -1.828 7.097 1.027 0.389 -1.010 C30 P06 17 P06 C31 C31 C 0 1 Y N N -5.273 -0.191 5.969 -1.172 1.367 -1.016 C31 P06 18 P06 C32 C32 C 0 1 Y N N -4.161 -0.512 6.742 0.096 1.268 -0.459 C32 P06 19 P06 C33 C33 C 0 1 Y N N -6.121 -1.212 5.533 -1.508 0.592 -2.119 C33 P06 20 P06 C35 C35 C 0 1 Y N N -4.724 -2.846 6.664 0.681 -0.381 -2.121 C35 P06 21 P06 C37 C37 C 0 1 Y N N -5.843 -2.536 5.884 -0.582 -0.275 -2.668 C37 P06 22 P06 F39 F39 F 0 1 N N N -3.357 0.484 7.146 0.426 2.021 0.613 F39 P06 23 P06 N40 N40 N 0 1 N N N -5.456 1.203 5.665 -2.111 2.247 -0.468 N40 P06 24 P06 S42 S42 S 0 1 N N N -6.975 1.862 5.216 -3.714 1.834 -0.437 S42 P06 25 P06 C43 C43 C 0 1 Y N N -7.041 1.517 3.475 -3.853 0.352 0.506 C43 P06 26 P06 C44 C44 C 0 1 Y N N -7.993 0.364 1.571 -4.166 -0.748 2.613 C44 P06 27 P06 C46 C46 C 0 1 Y N N -7.957 0.613 2.942 -4.056 0.418 1.873 C46 P06 28 P06 C47 C47 C 0 1 Y N N -7.102 1.017 0.717 -4.073 -1.976 1.986 C47 P06 29 P06 C49 C49 C 0 1 Y N N -6.155 2.169 2.616 -3.766 -0.878 -0.122 C49 P06 30 P06 C50 C50 C 0 1 Y N N -6.182 1.923 1.244 -3.875 -2.043 0.620 C50 P06 31 P06 F52 F52 F 0 1 N N N -5.260 3.045 3.094 -3.573 -0.944 -1.457 F52 P06 32 P06 F53 F53 F 0 1 N N N -8.827 -0.033 3.727 -4.147 1.618 2.486 F53 P06 33 P06 O54 O54 O 0 1 N N N -8.054 1.158 5.884 -4.376 2.847 0.308 O54 P06 34 P06 O55 O55 O 0 1 N N N -6.902 3.307 5.324 -4.067 1.496 -1.771 O55 P06 35 P06 H1 H1 H 0 1 N N N -2.669 -2.892 5.053 3.936 -3.314 0.789 H1 P06 36 P06 H2 H2 H 0 1 N N N -1.772 -4.287 3.239 2.717 -5.473 0.789 H2 P06 37 P06 H3 H3 H 0 1 N N N 1.667 -6.436 4.906 -1.480 -2.752 -0.902 H3 P06 38 P06 H4 H4 H 0 1 N N N 2.246 -5.403 6.030 -1.429 -4.425 -0.758 H4 P06 39 P06 H5 H5 H 0 1 N N N 0.168 -1.527 12.831 7.041 0.691 0.417 H5 P06 40 P06 H6 H6 H 0 1 N N N -0.133 -3.008 11.859 7.429 2.235 1.215 H6 P06 41 P06 H7 H7 H 0 1 N N N 0.843 -1.665 11.172 6.380 1.050 2.031 H7 P06 42 P06 H8 H8 H 0 1 N N N -2.240 -1.288 13.199 4.944 3.180 -1.391 H8 P06 43 P06 H9 H9 H 0 1 N N N -3.384 -1.184 11.818 6.591 3.478 -0.783 H9 P06 44 P06 H10 H10 H 0 1 N N N -2.579 -2.743 12.202 6.203 1.935 -1.581 H10 P06 45 P06 H11 H11 H 0 1 N N N -0.926 0.601 12.264 4.615 2.797 2.297 H11 P06 46 P06 H12 H12 H 0 1 N N N -0.317 0.542 10.575 5.663 3.982 1.481 H12 P06 47 P06 H13 H13 H 0 1 N N N -2.077 0.712 10.890 4.017 3.683 0.873 H13 P06 48 P06 H14 H14 H 0 1 N N N -6.986 -0.980 4.929 -2.495 0.670 -2.551 H14 P06 49 P06 H15 H15 H 0 1 N N N -4.522 -3.872 6.933 1.401 -1.060 -2.553 H15 P06 50 P06 H16 H16 H 0 1 N N N -6.498 -3.327 5.550 -0.849 -0.876 -3.525 H16 P06 51 P06 H17 H17 H 0 1 N N N -4.832 1.406 4.910 -1.823 3.100 -0.105 H17 P06 52 P06 H18 H18 H 0 1 N N N -8.711 -0.335 1.169 -4.324 -0.697 3.680 H18 P06 53 P06 H19 H19 H 0 1 N N N -7.125 0.822 -0.345 -4.158 -2.884 2.564 H19 P06 54 P06 H20 H20 H 0 1 N N N -5.491 2.434 0.590 -3.803 -3.003 0.131 H20 P06 55 # # 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 P06 C47 C50 DOUB Y N 1 P06 C47 C44 SING Y N 2 P06 C50 C49 SING Y N 3 P06 C44 C46 DOUB Y N 4 P06 C49 F52 SING N N 5 P06 C49 C43 DOUB Y N 6 P06 C46 C43 SING Y N 7 P06 C46 F53 SING N N 8 P06 C43 S42 SING N N 9 P06 C7 N6 DOUB Y N 10 P06 C7 C4 SING Y N 11 P06 N6 C1 SING Y N 12 P06 C4 C2 DOUB Y N 13 P06 S42 O55 DOUB N N 14 P06 S42 N40 SING N N 15 P06 S42 O54 DOUB N N 16 P06 C33 C37 DOUB Y N 17 P06 C33 C31 SING Y N 18 P06 C1 N9 SING N N 19 P06 C1 N3 DOUB Y N 20 P06 N40 C31 SING N N 21 P06 C37 C35 SING Y N 22 P06 C31 C32 DOUB Y N 23 P06 C2 N3 SING Y N 24 P06 C2 C12 SING N N 25 P06 C35 C30 DOUB Y N 26 P06 C32 C30 SING Y N 27 P06 C32 F39 SING N N 28 P06 C30 C16 SING N N 29 P06 C12 C16 DOUB Y N 30 P06 C12 S13 SING Y N 31 P06 C16 N15 SING Y N 32 P06 S13 C14 SING Y N 33 P06 N15 C14 DOUB Y N 34 P06 C14 C17 SING N N 35 P06 C17 C26 SING N N 36 P06 C17 C18 SING N N 37 P06 C17 C22 SING N N 38 P06 C4 H1 SING N N 39 P06 C7 H2 SING N N 40 P06 N9 H3 SING N N 41 P06 N9 H4 SING N N 42 P06 C18 H5 SING N N 43 P06 C18 H6 SING N N 44 P06 C18 H7 SING N N 45 P06 C22 H8 SING N N 46 P06 C22 H9 SING N N 47 P06 C22 H10 SING N N 48 P06 C26 H11 SING N N 49 P06 C26 H12 SING N N 50 P06 C26 H13 SING N N 51 P06 C33 H14 SING N N 52 P06 C35 H15 SING N N 53 P06 C37 H16 SING N N 54 P06 N40 H17 SING N N 55 P06 C44 H18 SING N N 56 P06 C47 H19 SING N N 57 P06 C50 H20 SING N N 58 # # 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 P06 SMILES ACDLabs 12.01 "c4(N)nc(c1c(nc(s1)C(C)(C)C)c2c(c(ccc2)NS(=O)(=O)c3c(cccc3F)F)F)ccn4" P06 InChI InChI 1.03 "InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)" P06 InChIKey InChI 1.03 BFSMGDJOXZAERB-UHFFFAOYSA-N P06 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F" P06 SMILES CACTVS 3.385 "CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F" P06 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F" P06 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F" # # 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 P06 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide" P06 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[5-(2-azanylpyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,6-bis(fluoranyl)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 P06 "Create component" 2013-04-11 RCSB P06 "Modify name" 2015-05-20 RCSB P06 "Initial release" 2015-10-28 RCSB P06 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P06 _pdbx_chem_comp_synonyms.name "N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##