data_BFK # _chem_comp.id BFK _chem_comp.name "[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-29 _chem_comp.pdbx_modified_date 2018-10-05 _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 482.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFK _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 6ELR _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 BFK C1 C1 C 0 1 Y N N 4.949 28.213 0.980 -3.001 -2.587 -1.161 C1 BFK 1 BFK C2 C2 C 0 1 Y N N 5.329 29.493 0.591 -1.643 -2.798 -1.303 C2 BFK 2 BFK C3 C3 C 0 1 Y N N 7.275 28.728 -0.293 -1.232 -0.752 -0.324 C3 BFK 3 BFK C7 C4 C 0 1 Y N N 7.523 23.306 -0.803 -4.864 1.626 2.004 C7 BFK 4 BFK C8 C5 C 0 1 Y N N 7.628 22.340 0.186 -6.033 2.265 1.633 C8 BFK 5 BFK C9 C6 C 0 1 Y N N 7.057 22.540 1.437 -6.789 1.777 0.583 C9 BFK 6 BFK C10 C7 C 0 1 Y N N 6.366 23.728 1.677 -6.378 0.650 -0.100 C10 BFK 7 BFK C11 C8 C 0 1 N N N 7.185 21.504 2.521 -8.063 2.477 0.184 C11 BFK 8 BFK C12 C9 C 0 1 Y N N 9.461 28.139 -1.433 1.054 -0.091 0.056 C12 BFK 9 BFK C13 C10 C 0 1 Y N N 9.622 26.826 -0.998 1.964 0.923 -0.210 C13 BFK 10 BFK C14 C11 C 0 1 Y N N 10.631 26.006 -1.500 3.322 0.637 -0.258 C14 BFK 11 BFK C15 C12 C 0 1 Y N N 11.465 26.515 -2.505 3.765 -0.662 -0.040 C15 BFK 12 BFK C16 C13 C 0 1 Y N N 11.259 27.806 -2.976 2.857 -1.668 0.224 C16 BFK 13 BFK C19 C14 C 0 1 N N N 10.955 24.605 0.476 5.244 1.752 0.544 C19 BFK 14 BFK C20 C15 C 0 1 N N N 10.989 23.155 0.945 6.276 2.821 0.176 C20 BFK 15 BFK C21 C16 C 0 1 N N N 11.769 22.432 -1.190 4.591 4.010 -1.091 C21 BFK 16 BFK C22 C17 C 0 1 N N N 11.793 23.853 -1.711 3.559 2.941 -0.723 C22 BFK 17 BFK O2 O1 O 0 1 N N N 11.713 29.614 -4.786 2.323 -4.131 0.123 O2 BFK 18 BFK S S1 S 0 1 N N N 12.307 28.424 -4.260 3.423 -3.314 0.499 S BFK 19 BFK O1 O2 O 0 1 N N N 12.589 27.347 -5.164 4.658 -3.381 -0.200 O1 BFK 20 BFK C18 C18 C 0 1 N N N 13.788 28.862 -3.429 3.700 -3.404 2.290 C18 BFK 21 BFK N4 N1 N 0 1 N N N 10.824 24.697 -0.989 4.241 1.654 -0.525 N4 BFK 22 BFK N5 N2 N 0 1 N N N 12.035 22.407 0.246 5.595 4.108 -0.022 N5 BFK 23 BFK C23 C19 C 0 1 N N N 12.111 21.030 0.739 6.561 5.177 -0.303 C23 BFK 24 BFK C17 C20 C 0 1 Y N N 10.276 28.630 -2.450 1.505 -1.387 0.278 C17 BFK 25 BFK N3 N3 N 0 1 N N N 8.453 28.990 -0.936 -0.314 0.192 0.105 N3 BFK 26 BFK N N4 N 0 1 Y N N 6.490 29.786 -0.018 -0.795 -1.872 -0.880 N BFK 27 BFK N1 N5 N 0 1 Y N N 6.993 27.435 -0.032 -2.526 -0.508 -0.175 N1 BFK 28 BFK C4 C21 C 0 1 Y N N 5.835 27.185 0.600 -3.432 -1.394 -0.578 C4 BFK 29 BFK C C22 C 0 1 N N N 3.637 27.941 1.676 -3.994 -3.618 -1.631 C BFK 30 BFK N2 N6 N 0 1 N N N 5.538 25.898 0.957 -4.785 -1.136 -0.421 N2 BFK 31 BFK C5 C23 C 0 1 Y N N 6.237 24.695 0.684 -5.204 0.006 0.269 C5 BFK 32 BFK O O3 O 0 1 N N N 8.471 21.531 3.132 -7.772 3.471 -0.800 O BFK 33 BFK C6 C24 C 0 1 Y N N 6.845 24.490 -0.554 -4.447 0.498 1.325 C6 BFK 34 BFK H1 H1 H 0 1 N N N 4.646 30.305 0.792 -1.276 -3.709 -1.754 H1 BFK 35 BFK H2 H2 H 0 1 N N N 7.971 23.136 -1.771 -4.274 2.012 2.822 H2 BFK 36 BFK H3 H3 H 0 1 N N N 8.159 21.422 -0.018 -6.357 3.147 2.166 H3 BFK 37 BFK H4 H4 H 0 1 N N N 5.925 23.900 2.648 -6.969 0.269 -0.920 H4 BFK 38 BFK H5 H5 H 0 1 N N N 6.422 21.697 3.289 -8.762 1.750 -0.229 H5 BFK 39 BFK H6 H6 H 0 1 N N N 7.020 20.509 2.083 -8.506 2.951 1.059 H6 BFK 40 BFK H7 H7 H 0 1 N N N 8.947 26.433 -0.252 1.617 1.931 -0.379 H7 BFK 41 BFK H8 H8 H 0 1 N N N 12.262 25.909 -2.910 4.821 -0.885 -0.078 H8 BFK 42 BFK H9 H9 H 0 1 N N N 11.887 25.102 0.783 5.744 0.790 0.663 H9 BFK 43 BFK H10 H10 H 0 1 N N N 10.098 25.112 0.944 4.755 2.025 1.479 H10 BFK 44 BFK H11 H11 H 0 1 N N N 10.014 22.687 0.742 7.005 2.915 0.980 H11 BFK 45 BFK H12 H12 H 0 1 N N N 11.189 23.130 2.026 6.785 2.533 -0.744 H12 BFK 46 BFK H13 H13 H 0 1 N N N 10.779 21.993 -1.382 5.081 3.737 -2.026 H13 BFK 47 BFK H14 H14 H 0 1 N N N 12.538 21.843 -1.711 4.092 4.972 -1.210 H14 BFK 48 BFK H15 H15 H 0 1 N N N 12.803 24.269 -1.576 3.051 3.228 0.197 H15 BFK 49 BFK H16 H16 H 0 1 N N N 11.538 23.848 -2.781 2.830 2.847 -1.528 H16 BFK 50 BFK H17 H17 H 0 1 N N N 13.587 29.688 -2.731 4.056 -4.400 2.553 H17 BFK 51 BFK H18 H18 H 0 1 N N N 14.165 27.993 -2.870 4.445 -2.663 2.580 H18 BFK 52 BFK H19 H19 H 0 1 N N N 14.541 29.179 -4.165 2.765 -3.203 2.812 H19 BFK 53 BFK H21 H21 H 0 1 N N N 12.312 21.038 1.821 6.037 6.130 -0.378 H21 BFK 54 BFK H22 H22 H 0 1 N N N 11.156 20.519 0.547 7.293 5.228 0.504 H22 BFK 55 BFK H23 H23 H 0 1 N N N 12.922 20.499 0.220 7.071 4.968 -1.243 H23 BFK 56 BFK H24 H24 H 0 1 N N N 10.145 29.635 -2.822 0.797 -2.176 0.485 H24 BFK 57 BFK H25 H25 H 0 1 N N N 8.632 29.963 -1.080 -0.620 1.049 0.441 H25 BFK 58 BFK H26 H26 H 0 1 N N N 2.852 27.769 0.925 -4.207 -4.314 -0.819 H26 BFK 59 BFK H27 H27 H 0 1 N N N 3.738 27.049 2.312 -4.916 -3.122 -1.935 H27 BFK 60 BFK H28 H28 H 0 1 N N N 3.366 28.807 2.298 -3.579 -4.164 -2.478 H28 BFK 61 BFK H29 H29 H 0 1 N N N 4.700 25.789 1.492 -5.441 -1.748 -0.789 H29 BFK 62 BFK H30 H30 H 0 1 N N N 8.515 20.866 3.809 -8.547 3.962 -1.105 H30 BFK 63 BFK H31 H31 H 0 1 N N N 6.788 25.252 -1.317 -3.534 -0.001 1.614 H31 BFK 64 # 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 BFK O1 S DOUB N N 1 BFK O2 S DOUB N N 2 BFK S C18 SING N N 3 BFK S C16 SING N N 4 BFK C16 C15 DOUB Y N 5 BFK C16 C17 SING Y N 6 BFK C15 C14 SING Y N 7 BFK C17 C12 DOUB Y N 8 BFK C22 C21 SING N N 9 BFK C22 N4 SING N N 10 BFK C14 C13 DOUB Y N 11 BFK C14 N4 SING N N 12 BFK C12 C13 SING Y N 13 BFK C12 N3 SING N N 14 BFK C21 N5 SING N N 15 BFK N4 C19 SING N N 16 BFK N3 C3 SING N N 17 BFK C7 C6 DOUB Y N 18 BFK C7 C8 SING Y N 19 BFK C6 C5 SING Y N 20 BFK C3 N1 DOUB Y N 21 BFK C3 N SING Y N 22 BFK N1 C4 SING Y N 23 BFK N C2 DOUB Y N 24 BFK C8 C9 DOUB Y N 25 BFK N5 C23 SING N N 26 BFK N5 C20 SING N N 27 BFK C19 C20 SING N N 28 BFK C2 C1 SING Y N 29 BFK C4 N2 SING N N 30 BFK C4 C1 DOUB Y N 31 BFK C5 N2 SING N N 32 BFK C5 C10 DOUB Y N 33 BFK C1 C SING N N 34 BFK C9 C10 SING Y N 35 BFK C9 C11 SING N N 36 BFK C11 O SING N N 37 BFK C2 H1 SING N N 38 BFK C7 H2 SING N N 39 BFK C8 H3 SING N N 40 BFK C10 H4 SING N N 41 BFK C11 H5 SING N N 42 BFK C11 H6 SING N N 43 BFK C13 H7 SING N N 44 BFK C15 H8 SING N N 45 BFK C19 H9 SING N N 46 BFK C19 H10 SING N N 47 BFK C20 H11 SING N N 48 BFK C20 H12 SING N N 49 BFK C21 H13 SING N N 50 BFK C21 H14 SING N N 51 BFK C22 H15 SING N N 52 BFK C22 H16 SING N N 53 BFK C18 H17 SING N N 54 BFK C18 H18 SING N N 55 BFK C18 H19 SING N N 56 BFK C23 H21 SING N N 57 BFK C23 H22 SING N N 58 BFK C23 H23 SING N N 59 BFK C17 H24 SING N N 60 BFK N3 H25 SING N N 61 BFK C H26 SING N N 62 BFK C H27 SING N N 63 BFK C H28 SING N N 64 BFK N2 H29 SING N N 65 BFK O H30 SING N N 66 BFK C6 H31 SING N N 67 # 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 BFK InChI InChI 1.03 "InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28)" BFK InChIKey InChI 1.03 WKJVLTJTBZVAKC-UHFFFAOYSA-N BFK SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O" BFK SMILES CACTVS 3.385 "CN1CCN(CC1)c2cc(Nc3ncc(C)c(Nc4cccc(CO)c4)n3)cc(c2)[S](C)(=O)=O" BFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C" BFK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(nc1Nc2cccc(c2)CO)Nc3cc(cc(c3)S(=O)(=O)C)N4CCN(CC4)C" # 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 BFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BFK "Create component" 2017-09-29 EBI BFK "Initial release" 2018-10-10 RCSB #