data_5W0 # _chem_comp.id 5W0 _chem_comp.name "~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 F N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _chem_comp.pdbx_modified_date 2017-02-03 _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 527.657 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5W0 _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 5F61 _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 5W0 C10 C1 C 0 1 Y N N -4.222 -14.025 -8.678 -3.328 0.298 -0.529 C10 5W0 1 5W0 N12 N1 N 0 1 N N N -3.999 -12.525 -6.882 -1.274 0.059 0.721 N12 5W0 2 5W0 C13 C2 C 0 1 Y N N -3.559 -11.560 -6.053 -0.730 1.245 0.256 C13 5W0 3 5W0 C15 C3 C 0 1 Y N N -4.009 -10.071 -4.272 -1.053 3.330 -0.672 C15 5W0 4 5W0 C17 C4 C 0 1 N N N -2.231 -8.570 -3.348 0.896 4.839 -1.155 C17 5W0 5 5W0 C20 C5 C 0 1 Y N N 0.431 -10.257 -6.261 3.316 1.749 0.517 C20 5W0 6 5W0 C21 C6 C 0 1 Y N N 0.579 -11.635 -6.488 2.849 1.049 1.623 C21 5W0 7 5W0 C22 C7 C 0 1 Y N N 1.545 -12.092 -7.382 3.645 0.096 2.227 C22 5W0 8 5W0 C24 C8 C 0 1 Y N N 2.266 -9.825 -7.844 5.384 0.531 0.629 C24 5W0 9 5W0 C01 C9 C 0 1 N N N -0.582 -16.887 -15.058 -10.711 -0.966 -1.263 C01 5W0 10 5W0 N02 N2 N 0 1 N N N -1.304 -16.148 -13.985 -9.271 -0.713 -1.116 N02 5W0 11 5W0 C03 C10 C 0 1 N N N -0.527 -15.027 -13.385 -8.510 -1.970 -1.144 C03 5W0 12 5W0 C04 C11 C 0 1 N N N -1.312 -14.349 -12.247 -7.014 -1.658 -1.068 C04 5W0 13 5W0 N05 N3 N 0 1 N N N -1.825 -15.270 -11.252 -6.735 -0.904 0.162 N05 5W0 14 5W0 C06 C12 C 0 1 N N N -2.608 -16.336 -11.833 -7.496 0.352 0.190 C06 5W0 15 5W0 C07 C13 C 0 1 N N N -1.814 -17.060 -12.931 -8.993 0.041 0.114 C07 5W0 16 5W0 C08 C14 C 0 1 Y N N -2.356 -14.625 -10.153 -5.362 -0.663 0.303 C08 5W0 17 5W0 C09 C15 C 0 1 Y N N -3.707 -14.733 -9.778 -4.681 0.060 -0.668 C09 5W0 18 5W0 C11 C16 C 0 1 Y N N -3.390 -13.186 -7.909 -2.647 -0.184 0.581 C11 5W0 19 5W0 N14 N4 N 0 1 Y N N -4.402 -11.029 -5.136 -1.536 2.183 -0.218 N14 5W0 20 5W0 C16 C17 C 0 1 Y N N -2.678 -9.615 -4.303 0.311 3.546 -0.648 C16 5W0 21 5W0 C18 C18 C 0 1 Y N N -1.808 -10.171 -5.281 1.135 2.541 -0.138 C18 5W0 22 5W0 N19 N5 N 0 1 N N N -0.508 -9.786 -5.375 2.510 2.713 -0.094 N19 5W0 23 5W0 C23 C19 C 0 1 Y N N 2.379 -11.202 -8.066 4.909 -0.165 1.735 C23 5W0 24 5W0 N25 N6 N 0 1 N N N 3.130 -9.015 -8.523 6.662 0.266 0.132 N25 5W0 25 5W0 S26 S1 S 0 1 N N N 2.942 -7.394 -8.920 7.171 -1.299 -0.052 S26 5W0 26 5W0 O27 O1 O 0 1 N N N 1.460 -7.015 -8.724 8.499 -1.179 -0.544 O27 5W0 27 5W0 O28 O2 O 0 1 N N N 3.529 -7.230 -10.340 6.908 -1.903 1.207 O28 5W0 28 5W0 C29 C20 C 0 1 N N N 3.969 -6.415 -7.781 6.079 -1.984 -1.327 C29 5W0 29 5W0 C30 C21 C 0 1 N N N 3.875 -4.940 -8.243 6.234 -1.177 -2.618 C30 5W0 30 5W0 C31 C22 C 0 1 N N N 3.447 -6.584 -6.330 6.454 -3.443 -1.590 C31 5W0 31 5W0 C32 C23 C 0 1 N N N 5.415 -6.958 -7.947 4.627 -1.908 -0.850 C32 5W0 32 5W0 C33 C24 C 0 1 Y N N 1.292 -9.377 -6.949 4.588 1.492 0.023 C33 5W0 33 5W0 N34 N7 N 0 1 Y N N -2.274 -11.115 -6.129 0.583 1.414 0.301 N34 5W0 34 5W0 C35 C25 C 0 1 Y N N -2.043 -13.071 -8.279 -3.326 -0.908 1.552 C35 5W0 35 5W0 C36 C26 C 0 1 Y N N -1.536 -13.783 -9.376 -4.681 -1.147 1.414 C36 5W0 36 5W0 F37 F1 F 0 1 N N N -0.267 -13.657 -9.647 -5.343 -1.850 2.359 F37 5W0 37 5W0 H101 H1 H 0 0 N N N -5.266 -14.125 -8.419 -2.798 0.857 -1.286 H101 5W0 38 5W0 H121 H2 H 0 0 N N N -4.943 -12.809 -6.715 -0.705 -0.603 1.143 H121 5W0 39 5W0 H151 H3 H 0 0 N N N -4.710 -9.657 -3.562 -1.719 4.089 -1.057 H151 5W0 40 5W0 H171 H4 H 0 0 N N N -1.844 -9.048 -2.436 0.956 5.556 -0.336 H171 5W0 41 5W0 H172 H5 H 0 0 N N N -1.436 -7.966 -3.811 1.894 4.655 -1.551 H172 5W0 42 5W0 H173 H6 H 0 0 N N N -3.081 -7.921 -3.090 0.260 5.241 -1.944 H173 5W0 43 5W0 H211 H7 H 0 0 N N N -0.055 -12.339 -5.970 1.861 1.252 2.011 H211 5W0 44 5W0 H221 H8 H 0 0 N N N 1.652 -13.154 -7.550 3.279 -0.446 3.087 H221 5W0 45 5W0 H011 H9 H 0 0 N N N -1.223 -17.693 -15.444 -11.054 -1.601 -0.446 H011 5W0 46 5W0 H012 H10 H 0 0 N N N -0.332 -16.195 -15.875 -11.251 -0.019 -1.239 H012 5W0 47 5W0 H013 H11 H 0 0 N N N 0.342 -17.319 -14.647 -10.897 -1.466 -2.214 H013 5W0 48 5W0 H031 H13 H 0 0 N N N 0.418 -15.421 -12.983 -8.797 -2.588 -0.293 H031 5W0 49 5W0 H032 H14 H 0 0 N N N -0.312 -14.282 -14.165 -8.724 -2.504 -2.070 H032 5W0 50 5W0 H041 H15 H 0 0 N N N -0.644 -13.634 -11.744 -6.448 -2.590 -1.060 H041 5W0 51 5W0 H042 H16 H 0 0 N N N -2.162 -13.808 -12.688 -6.722 -1.063 -1.934 H042 5W0 52 5W0 H061 H17 H 0 0 N N N -2.875 -17.057 -11.046 -7.282 0.886 1.116 H061 5W0 53 5W0 H062 H18 H 0 0 N N N -3.525 -15.913 -12.270 -7.209 0.970 -0.661 H062 5W0 54 5W0 H071 H19 H 0 0 N N N -2.471 -17.806 -13.403 -9.558 0.973 0.106 H071 5W0 55 5W0 H072 H20 H 0 0 N N N -0.957 -17.568 -12.465 -9.285 -0.554 0.979 H072 5W0 56 5W0 H091 H21 H 0 0 N N N -4.363 -15.374 -10.348 -5.210 0.435 -1.531 H091 5W0 57 5W0 H191 H22 H 0 0 N N N -0.202 -9.085 -4.731 2.912 3.504 -0.486 H191 5W0 58 5W0 H231 H23 H 0 0 N N N 3.111 -11.578 -8.766 5.530 -0.911 2.210 H231 5W0 59 5W0 H251 H24 H 0 0 N N N 3.976 -9.048 -7.991 7.251 0.999 -0.105 H251 5W0 60 5W0 H301 H27 H 0 0 N N N 4.484 -4.308 -7.580 7.268 -1.231 -2.958 H301 5W0 61 5W0 H302 H28 H 0 0 N N N 4.248 -4.854 -9.274 5.577 -1.588 -3.385 H302 5W0 62 5W0 H303 H29 H 0 0 N N N 2.827 -4.610 -8.203 5.966 -0.137 -2.431 H303 5W0 63 5W0 H311 H30 H 0 0 N N N 4.070 -5.991 -5.644 6.343 -4.018 -0.670 H311 5W0 64 5W0 H312 H31 H 0 0 N N N 2.405 -6.236 -6.272 5.797 -3.855 -2.357 H312 5W0 65 5W0 H313 H32 H 0 0 N N N 3.495 -7.645 -6.044 7.488 -3.497 -1.930 H313 5W0 66 5W0 H321 H33 H 0 0 N N N 6.094 -6.405 -7.281 4.360 -0.868 -0.663 H321 5W0 67 5W0 H322 H34 H 0 0 N N N 5.437 -8.027 -7.688 3.970 -2.319 -1.616 H322 5W0 68 5W0 H323 H35 H 0 0 N N N 5.738 -6.827 -8.990 4.517 -2.482 0.070 H323 5W0 69 5W0 H331 H36 H 0 0 N N N 1.194 -8.315 -6.777 4.954 2.034 -0.837 H331 5W0 70 5W0 H351 H37 H 0 0 N N N -1.387 -12.426 -7.712 -2.796 -1.283 2.415 H351 5W0 71 # 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 5W0 C10 C09 DOUB Y N 1 5W0 C10 C11 SING Y N 2 5W0 N12 C13 SING N N 3 5W0 N12 C11 SING N N 4 5W0 C13 N14 DOUB Y N 5 5W0 C13 N34 SING Y N 6 5W0 C15 N14 SING Y N 7 5W0 C15 C16 DOUB Y N 8 5W0 C17 C16 SING N N 9 5W0 C20 C21 DOUB Y N 10 5W0 C20 N19 SING N N 11 5W0 C20 C33 SING Y N 12 5W0 C21 C22 SING Y N 13 5W0 C22 C23 DOUB Y N 14 5W0 C24 C23 SING Y N 15 5W0 C24 N25 SING N N 16 5W0 C24 C33 DOUB Y N 17 5W0 C01 N02 SING N N 18 5W0 N02 C03 SING N N 19 5W0 N02 C07 SING N N 20 5W0 C03 C04 SING N N 21 5W0 C04 N05 SING N N 22 5W0 N05 C06 SING N N 23 5W0 N05 C08 SING N N 24 5W0 C06 C07 SING N N 25 5W0 C08 C09 SING Y N 26 5W0 C08 C36 DOUB Y N 27 5W0 C11 C35 DOUB Y N 28 5W0 C16 C18 SING Y N 29 5W0 C18 N19 SING N N 30 5W0 C18 N34 DOUB Y N 31 5W0 N25 S26 SING N N 32 5W0 S26 O27 DOUB N N 33 5W0 S26 O28 DOUB N N 34 5W0 S26 C29 SING N N 35 5W0 C29 C30 SING N N 36 5W0 C29 C31 SING N N 37 5W0 C29 C32 SING N N 38 5W0 C35 C36 SING Y N 39 5W0 C36 F37 SING N N 40 5W0 C10 H101 SING N N 41 5W0 N12 H121 SING N N 42 5W0 C15 H151 SING N N 43 5W0 C17 H171 SING N N 44 5W0 C17 H172 SING N N 45 5W0 C17 H173 SING N N 46 5W0 C21 H211 SING N N 47 5W0 C22 H221 SING N N 48 5W0 C01 H011 SING N N 49 5W0 C01 H012 SING N N 50 5W0 C01 H013 SING N N 51 5W0 C03 H031 SING N N 52 5W0 C03 H032 SING N N 53 5W0 C04 H041 SING N N 54 5W0 C04 H042 SING N N 55 5W0 C06 H061 SING N N 56 5W0 C06 H062 SING N N 57 5W0 C07 H071 SING N N 58 5W0 C07 H072 SING N N 59 5W0 C09 H091 SING N N 60 5W0 N19 H191 SING N N 61 5W0 C23 H231 SING N N 62 5W0 N25 H251 SING N N 63 5W0 C30 H301 SING N N 64 5W0 C30 H302 SING N N 65 5W0 C30 H303 SING N N 66 5W0 C31 H311 SING N N 67 5W0 C31 H312 SING N N 68 5W0 C31 H313 SING N N 69 5W0 C32 H321 SING N N 70 5W0 C32 H322 SING N N 71 5W0 C32 H323 SING N N 72 5W0 C33 H331 SING N N 73 5W0 C35 H351 SING N N 74 # 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 5W0 InChI InChI 1.03 "InChI=1S/C26H34FN7O2S/c1-18-17-28-25(30-20-9-10-23(22(27)16-20)34-13-11-33(5)12-14-34)31-24(18)29-19-7-6-8-21(15-19)32-37(35,36)26(2,3)4/h6-10,15-17,32H,11-14H2,1-5H3,(H2,28,29,30,31)" 5W0 InChIKey InChI 1.03 OGJFKWUOCYNWAB-UHFFFAOYSA-N 5W0 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F" 5W0 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2F" 5W0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(c(c3)F)N4CCN(CC4)C" 5W0 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(c(c3)F)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 5W0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5W0 "Create component" 2015-12-14 RCSB 5W0 "Initial release" 2017-02-08 RCSB #