data_BWR # _chem_comp.id BWR _chem_comp.name "~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-25 _chem_comp.pdbx_modified_date 2019-08-30 _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 397.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWR _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 6JOF _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 BWR CAL C1 C 0 1 N N N 1.005 14.630 -16.029 5.051 -0.458 0.929 CAL BWR 1 BWR CAJ C2 C 0 1 N N N -0.369 14.661 -16.756 5.251 -1.958 0.701 CAJ BWR 2 BWR CBA C3 C 0 1 N N N -0.182 14.509 -18.293 6.723 -2.229 0.381 CBA BWR 3 BWR NAA N1 N 0 1 N N N -1.463 14.682 -19.003 6.910 -3.660 0.104 NAA BWR 4 BWR CAK C4 C 0 1 N N N 0.897 15.487 -18.840 7.129 -1.411 -0.849 CAK BWR 5 BWR CAM C5 C 0 1 N N N 2.184 15.410 -17.984 6.876 0.073 -0.575 CAM BWR 6 BWR NBB N2 N 0 1 N N N 1.944 15.669 -16.540 5.453 0.280 -0.275 NBB BWR 7 BWR CAO C6 C 0 1 N N N 3.257 15.598 -15.848 5.146 1.710 -0.143 CAO BWR 8 BWR CAV C7 C 0 1 Y N N 3.455 16.517 -14.793 3.652 1.900 -0.081 CAV BWR 9 BWR CAG C8 C 0 1 Y N N 4.562 17.377 -14.804 2.930 2.083 -1.246 CAG BWR 10 BWR CAE C9 C 0 1 Y N N 4.778 18.262 -13.733 1.560 2.257 -1.189 CAE BWR 11 BWR CAF C10 C 0 1 Y N N 2.617 16.534 -13.671 3.003 1.884 1.139 CAF BWR 12 BWR CAD C11 C 0 1 Y N N 2.831 17.420 -12.605 1.633 2.058 1.195 CAD BWR 13 BWR CAU C12 C 0 1 Y N N 3.926 18.289 -12.619 0.912 2.247 0.031 CAU BWR 14 BWR CAN C13 C 0 1 N N N 4.158 19.194 -11.556 -0.582 2.437 0.093 CAN BWR 15 BWR NAQ N3 N 0 1 N N N 4.199 18.516 -10.228 -1.244 1.133 0.006 NAQ BWR 16 BWR CAT C14 C 0 1 N N N 4.762 19.035 -9.106 -2.589 1.056 0.041 CAT BWR 17 BWR OAB O1 O 0 1 N N N 5.442 20.064 -9.153 -3.254 2.070 0.145 OAB BWR 18 BWR CAW C15 C 0 1 Y N N 4.735 18.315 -7.941 -3.253 -0.253 -0.045 CAW BWR 19 BWR CAZ C16 C 0 1 Y N N 3.842 17.366 -7.472 -4.704 -0.413 -0.014 CAZ BWR 20 BWR CAX C17 C 0 1 N N N 2.745 16.744 -8.012 -5.742 0.558 0.098 CAX BWR 21 BWR OAC O2 O 0 1 N N N 2.271 17.021 -9.113 -5.476 1.745 0.187 OAC BWR 22 BWR NAR N4 N 0 1 N N N 2.033 15.734 -7.307 -7.023 0.138 0.103 NAR BWR 23 BWR CAH C18 C 0 1 N N N 2.397 15.351 -6.095 -7.309 -1.184 0.003 CAH BWR 24 BWR NAP N5 N 0 1 N N N 3.524 15.974 -5.542 -6.375 -2.083 -0.100 NAP BWR 25 BWR CAY C19 C 0 1 Y N N 4.184 16.947 -6.207 -5.067 -1.749 -0.113 CAY BWR 26 BWR SAS S1 S 0 1 Y N N 5.512 17.751 -5.683 -3.626 -2.747 -0.239 SAS BWR 27 BWR CAI C20 C 0 1 Y N N 5.671 18.656 -7.047 -2.583 -1.406 -0.166 CAI BWR 28 BWR H1 H1 H 0 1 N N N 0.840 14.801 -14.955 4.001 -0.259 1.143 H1 BWR 29 BWR H2 H2 H 0 1 N N N 1.460 13.640 -16.177 5.661 -0.135 1.773 H2 BWR 30 BWR H3 H3 H 0 1 N N N -0.867 15.619 -16.546 4.967 -2.504 1.600 H3 BWR 31 BWR H4 H4 H 0 1 N N N -0.993 13.834 -16.385 4.630 -2.284 -0.134 H4 BWR 32 BWR H5 H5 H 0 1 N N N 0.179 13.487 -18.479 7.340 -1.939 1.231 H5 BWR 33 BWR H6 H6 H 0 1 N N N -2.138 14.043 -18.634 7.875 -3.864 -0.110 H6 BWR 34 BWR H7 H7 H 0 1 N N N -1.788 15.619 -18.880 6.584 -4.223 0.875 H7 BWR 35 BWR H9 H9 H 0 1 N N N 1.137 15.217 -19.879 8.188 -1.567 -1.056 H9 BWR 36 BWR H10 H10 H 0 1 N N N 0.503 16.514 -18.810 6.539 -1.729 -1.708 H10 BWR 37 BWR H11 H11 H 0 1 N N N 2.616 14.404 -18.092 7.477 0.393 0.276 H11 BWR 38 BWR H12 H12 H 0 1 N N N 2.898 16.158 -18.359 7.150 0.656 -1.453 H12 BWR 39 BWR H14 H14 H 0 1 N N N 3.365 14.584 -15.435 5.599 2.096 0.771 H14 BWR 40 BWR H15 H15 H 0 1 N N N 4.042 15.774 -16.598 5.545 2.249 -1.002 H15 BWR 41 BWR H16 H16 H 0 1 N N N 5.250 17.360 -15.636 3.437 2.092 -2.200 H16 BWR 42 BWR H17 H17 H 0 1 N N N 5.620 18.937 -13.769 0.996 2.401 -2.099 H17 BWR 43 BWR H18 H18 H 0 1 N N N 1.785 15.847 -13.625 3.566 1.736 2.049 H18 BWR 44 BWR H19 H19 H 0 1 N N N 2.147 17.431 -11.770 1.126 2.045 2.149 H19 BWR 45 BWR H20 H20 H 0 1 N N N 5.121 19.697 -11.725 -0.849 2.918 1.033 H20 BWR 46 BWR H21 H21 H 0 1 N N N 3.351 19.941 -11.546 -0.903 3.063 -0.740 H21 BWR 47 BWR H22 H22 H 0 1 N N N 3.780 17.611 -10.158 -0.714 0.324 -0.076 H22 BWR 48 BWR H23 H23 H 0 1 N N N 1.850 14.592 -5.555 -8.342 -1.500 0.009 H23 BWR 49 BWR H25 H25 H 0 1 N N N 6.423 19.416 -7.199 -1.506 -1.476 -0.209 H25 BWR 50 BWR H8 H8 H 0 1 N N N 1.239 15.304 -7.738 -7.742 0.784 0.179 H8 BWR 51 # # 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 BWR NAA CBA SING N N 1 BWR CAK CBA SING N N 2 BWR CAK CAM SING N N 3 BWR CBA CAJ SING N N 4 BWR CAM NBB SING N N 5 BWR CAJ CAL SING N N 6 BWR NBB CAL SING N N 7 BWR NBB CAO SING N N 8 BWR CAO CAV SING N N 9 BWR CAG CAV DOUB Y N 10 BWR CAG CAE SING Y N 11 BWR CAV CAF SING Y N 12 BWR CAE CAU DOUB Y N 13 BWR CAF CAD DOUB Y N 14 BWR CAU CAD SING Y N 15 BWR CAU CAN SING N N 16 BWR CAN NAQ SING N N 17 BWR NAQ CAT SING N N 18 BWR OAB CAT DOUB N N 19 BWR OAC CAX DOUB N N 20 BWR CAT CAW SING N N 21 BWR CAX CAZ SING N N 22 BWR CAX NAR SING N N 23 BWR CAW CAZ SING Y N 24 BWR CAW CAI DOUB Y N 25 BWR CAZ CAY DOUB Y N 26 BWR NAR CAH SING N N 27 BWR CAI SAS SING Y N 28 BWR CAY SAS SING Y N 29 BWR CAY NAP SING N N 30 BWR CAH NAP DOUB N N 31 BWR CAL H1 SING N N 32 BWR CAL H2 SING N N 33 BWR CAJ H3 SING N N 34 BWR CAJ H4 SING N N 35 BWR CBA H5 SING N N 36 BWR NAA H6 SING N N 37 BWR NAA H7 SING N N 38 BWR CAK H9 SING N N 39 BWR CAK H10 SING N N 40 BWR CAM H11 SING N N 41 BWR CAM H12 SING N N 42 BWR CAO H14 SING N N 43 BWR CAO H15 SING N N 44 BWR CAG H16 SING N N 45 BWR CAE H17 SING N N 46 BWR CAF H18 SING N N 47 BWR CAD H19 SING N N 48 BWR CAN H20 SING N N 49 BWR CAN H21 SING N N 50 BWR NAQ H22 SING N N 51 BWR CAH H23 SING N N 52 BWR CAI H25 SING N N 53 BWR NAR H8 SING N N 54 # # 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 BWR InChI InChI 1.03 "InChI=1S/C20H23N5O2S/c21-15-5-7-25(8-6-15)10-14-3-1-13(2-4-14)9-22-18(26)16-11-28-20-17(16)19(27)23-12-24-20/h1-4,11-12,15H,5-10,21H2,(H,22,26)(H,23,24,27)" BWR InChIKey InChI 1.03 ONQHIHGODGGUGU-UHFFFAOYSA-N BWR SMILES_CANONICAL CACTVS 3.385 "NC1CCN(CC1)Cc2ccc(CNC(=O)c3csc4N=CNC(=O)c34)cc2" BWR SMILES CACTVS 3.385 "NC1CCN(CC1)Cc2ccc(CNC(=O)c3csc4N=CNC(=O)c34)cc2" BWR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CCC(CC4)N" BWR SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CCC(CC4)N" # _pdbx_chem_comp_identifier.comp_id BWR _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}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-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 BWR "Create component" 2019-03-25 PDBJ BWR "Initial release" 2019-09-04 RCSB ##