data_6KC # _chem_comp.id 6KC _chem_comp.name "N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _chem_comp.pdbx_modified_date 2016-07-22 _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 473.547 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KC _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 5JGA _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 6KC C2 C1 C 0 1 Y N N -11.962 -48.581 -15.097 -4.531 -1.021 -0.158 C2 6KC 1 6KC C3 C2 C 0 1 Y N N -10.703 -48.546 -14.568 -5.737 -0.353 -0.302 C3 6KC 2 6KC C4 C3 C 0 1 N N N -9.710 -49.501 -14.950 -6.892 -1.099 -0.648 C4 6KC 3 6KC C6 C4 C 0 1 N N N -11.454 -50.417 -16.364 -5.569 -3.035 -0.660 C6 6KC 4 6KC N1 N1 N 0 1 N N N -12.382 -49.548 -16.042 -4.501 -2.367 -0.349 N1 6KC 5 6KC C8 C5 C 0 1 Y N N -11.978 -46.725 -13.626 -3.857 1.186 0.310 C8 6KC 6 6KC C9 C6 C 0 1 Y N N -12.719 -47.488 -14.518 -3.457 -0.105 0.197 C9 6KC 7 6KC C10 C7 C 0 1 Y N N -17.008 -47.037 -15.805 0.500 -1.345 1.230 C10 6KC 8 6KC C11 C8 C 0 1 Y N N -18.277 -46.988 -16.365 1.811 -1.744 1.365 C11 6KC 9 6KC C12 C9 C 0 1 Y N N -18.670 -47.919 -17.330 2.849 -0.831 1.154 C12 6KC 10 6KC C13 C10 C 0 1 Y N N -17.762 -48.905 -17.736 2.558 0.488 0.804 C13 6KC 11 6KC C14 C11 C 0 1 Y N N -16.467 -48.967 -17.188 1.236 0.889 0.667 C14 6KC 12 6KC C15 C12 C 0 1 Y N N -15.558 -50.034 -17.662 0.919 2.290 0.296 C15 6KC 13 6KC O79 O1 O 0 1 N N N -8.557 -49.541 -14.532 -7.971 -0.548 -0.784 O79 6KC 14 6KC N5 N2 N 0 1 N N N -10.181 -50.416 -15.879 -6.774 -2.431 -0.824 N5 6KC 15 6KC S7 S1 S 0 1 Y N N -10.377 -47.297 -13.447 -5.520 1.363 -0.001 S7 6KC 16 6KC C18 C13 C 0 1 N N N -14.140 -47.179 -14.833 -2.070 -0.539 0.413 C18 6KC 17 6KC O19 O2 O 0 1 N N N -14.663 -46.165 -14.373 -1.775 -1.713 0.297 O19 6KC 18 6KC N20 N3 N 0 1 N N N -14.774 -48.075 -15.643 -1.125 0.365 0.740 N20 6KC 19 6KC C21 C14 C 0 1 Y N N -16.084 -48.017 -16.207 0.201 -0.034 0.876 C21 6KC 20 6KC C64 C15 C 0 1 Y N N -14.942 -49.947 -18.913 0.030 2.553 -0.745 C64 6KC 21 6KC C63 C16 C 0 1 Y N N -14.089 -50.959 -19.359 -0.262 3.858 -1.087 C63 6KC 22 6KC C62 C17 C 0 1 Y N N -13.847 -52.068 -18.566 0.326 4.904 -0.398 C62 6KC 23 6KC C61 C18 C 0 1 Y N N -14.452 -52.174 -17.328 1.209 4.648 0.636 C61 6KC 24 6KC C60 C19 C 0 1 Y N N -15.302 -51.164 -16.874 1.503 3.347 0.990 C60 6KC 25 6KC C17 C20 C 0 1 N N N -20.048 -47.858 -17.947 4.253 -1.263 1.302 C17 6KC 26 6KC O16 O3 O 0 1 N N N -20.232 -48.388 -19.035 4.557 -2.057 2.171 O16 6KC 27 6KC N22 N4 N 0 1 N N N -21.038 -47.198 -17.287 5.198 -0.777 0.473 N22 6KC 28 6KC C53 C21 C 0 1 N N N -21.702 -47.824 -16.109 4.835 0.081 -0.665 C53 6KC 29 6KC C52 C22 C 0 1 N N N -23.209 -48.094 -16.311 5.489 -0.486 -1.930 C52 6KC 30 6KC N51 N5 N 0 1 N N N -23.885 -46.886 -16.778 6.932 -0.641 -1.704 N51 6KC 31 6KC C71 C23 C 0 1 N N N -25.335 -47.081 -16.833 7.622 -1.019 -2.945 C71 6KC 32 6KC C50 C24 C 0 1 N N N -23.348 -46.506 -18.090 7.203 -1.611 -0.635 C50 6KC 33 6KC C49 C25 C 0 1 N N N -21.834 -46.149 -17.982 6.620 -1.085 0.687 C49 6KC 34 6KC H1 H1 H 0 1 N N N -11.719 -51.193 -17.067 -5.496 -4.103 -0.802 H1 6KC 35 6KC H2 H2 H 0 1 N N N -12.370 -45.865 -13.103 -3.198 2.003 0.566 H2 6KC 36 6KC H3 H3 H 0 1 N N N -16.728 -46.315 -15.053 -0.298 -2.053 1.394 H3 6KC 37 6KC H4 H4 H 0 1 N N N -18.969 -46.221 -16.051 2.038 -2.764 1.636 H4 6KC 38 6KC H5 H5 H 0 1 N N N -18.060 -49.628 -18.481 3.358 1.194 0.641 H5 6KC 39 6KC H6 H6 H 0 1 N N N -9.549 -51.116 -16.212 -7.553 -2.960 -1.057 H6 6KC 40 6KC H7 H7 H 0 1 N N N -14.244 -48.891 -15.875 -1.369 1.293 0.881 H7 6KC 41 6KC H8 H8 H 0 1 N N N -15.127 -49.088 -19.542 -0.429 1.737 -1.284 H8 6KC 42 6KC H9 H9 H 0 1 N N N -13.616 -50.876 -20.326 -0.950 4.063 -1.893 H9 6KC 43 6KC H10 H10 H 0 1 N N N -13.187 -52.849 -18.914 0.096 5.923 -0.669 H10 6KC 44 6KC H11 H11 H 0 1 N N N -14.267 -53.040 -16.710 1.665 5.468 1.170 H11 6KC 45 6KC H12 H12 H 0 1 N N N -15.768 -51.255 -15.904 2.189 3.149 1.800 H12 6KC 46 6KC H13 H13 H 0 1 N N N -21.204 -48.782 -15.899 3.752 0.090 -0.786 H13 6KC 47 6KC H14 H14 H 0 1 N N N -21.583 -47.152 -15.246 5.193 1.095 -0.488 H14 6KC 48 6KC H15 H15 H 0 1 N N N -23.652 -48.411 -15.355 5.051 -1.457 -2.162 H15 6KC 49 6KC H16 H16 H 0 1 N N N -23.337 -48.892 -17.057 5.322 0.196 -2.763 H16 6KC 50 6KC H18 H18 H 0 1 N N N -25.705 -47.364 -15.837 7.467 -0.246 -3.697 H18 6KC 51 6KC H19 H19 H 0 1 N N N -25.819 -46.146 -17.152 8.689 -1.127 -2.750 H19 6KC 52 6KC H20 H20 H 0 1 N N N -25.570 -47.879 -17.552 7.221 -1.965 -3.309 H20 6KC 53 6KC H21 H21 H 0 1 N N N -23.899 -45.632 -18.467 6.742 -2.568 -0.880 H21 6KC 54 6KC H22 H22 H 0 1 N N N -23.472 -47.347 -18.788 8.280 -1.742 -0.531 H22 6KC 55 6KC H23 H23 H 0 1 N N N -21.431 -46.018 -18.997 7.155 -0.185 0.989 H23 6KC 56 6KC H24 H24 H 0 1 N N N -21.735 -45.206 -17.424 6.716 -1.848 1.459 H24 6KC 57 # 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 6KC C63 C64 DOUB Y N 1 6KC C63 C62 SING Y N 2 6KC O16 C17 DOUB N N 3 6KC C64 C15 SING Y N 4 6KC C62 C61 DOUB Y N 5 6KC C50 C49 SING N N 6 6KC C50 N51 SING N N 7 6KC C49 N22 SING N N 8 6KC C17 C12 SING N N 9 6KC C17 N22 SING N N 10 6KC C13 C12 DOUB Y N 11 6KC C13 C14 SING Y N 12 6KC C15 C14 SING N N 13 6KC C15 C60 DOUB Y N 14 6KC C12 C11 SING Y N 15 6KC C61 C60 SING Y N 16 6KC N22 C53 SING N N 17 6KC C14 C21 DOUB Y N 18 6KC C71 N51 SING N N 19 6KC N51 C52 SING N N 20 6KC C11 C10 DOUB Y N 21 6KC C6 N1 DOUB N N 22 6KC C6 N5 SING N N 23 6KC C52 C53 SING N N 24 6KC C21 C10 SING Y N 25 6KC C21 N20 SING N N 26 6KC N1 C2 SING N N 27 6KC N5 C4 SING N N 28 6KC N20 C18 SING N N 29 6KC C2 C3 DOUB Y N 30 6KC C2 C9 SING Y N 31 6KC C4 C3 SING N N 32 6KC C4 O79 DOUB N N 33 6KC C18 C9 SING N N 34 6KC C18 O19 DOUB N N 35 6KC C3 S7 SING Y N 36 6KC C9 C8 DOUB Y N 37 6KC C8 S7 SING Y N 38 6KC C6 H1 SING N N 39 6KC C8 H2 SING N N 40 6KC C10 H3 SING N N 41 6KC C11 H4 SING N N 42 6KC C13 H5 SING N N 43 6KC N5 H6 SING N N 44 6KC N20 H7 SING N N 45 6KC C64 H8 SING N N 46 6KC C63 H9 SING N N 47 6KC C62 H10 SING N N 48 6KC C61 H11 SING N N 49 6KC C60 H12 SING N N 50 6KC C53 H13 SING N N 51 6KC C53 H14 SING N N 52 6KC C52 H15 SING N N 53 6KC C52 H16 SING N N 54 6KC C71 H18 SING N N 55 6KC C71 H19 SING N N 56 6KC C71 H20 SING N N 57 6KC C50 H21 SING N N 58 6KC C50 H22 SING N N 59 6KC C49 H23 SING N N 60 6KC C49 H24 SING N N 61 # 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 6KC SMILES ACDLabs 12.01 "c15c(scc1C(=O)Nc2ccc(cc2c3ccccc3)C(N4CCN(C)CC4)=O)C(=O)NC=N5" 6KC InChI InChI 1.03 "InChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)" 6KC InChIKey InChI 1.03 USMAPSJMQVFIAW-UHFFFAOYSA-N 6KC SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5ccccc5" 6KC SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5ccccc5" 6KC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)C(=O)c2ccc(c(c2)c3ccccc3)NC(=O)c4csc5c4N=CNC5=O" 6KC SMILES "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)C(=O)c2ccc(c(c2)c3ccccc3)NC(=O)c4csc5c4N=CNC5=O" # 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 6KC "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide" 6KC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[4-(4-methylpiperazin-1-yl)carbonyl-2-phenyl-phenyl]-4-oxidanylidene-3~{H}-thieno[3,2-d]pyrimidine-7-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 6KC "Create component" 2016-04-22 RCSB 6KC "Initial release" 2016-07-27 RCSB #