data_BQC # _chem_comp.id BQC _chem_comp.name "5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-28 _chem_comp.pdbx_modified_date 2019-05-30 _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 422.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQC _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 6JID _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 BQC S1 S1 S 0 1 N N N -67.478 32.540 -23.089 -5.933 1.676 -0.569 S1 BQC 1 BQC O1 O1 O 0 1 N N N -58.719 27.843 -27.612 1.429 1.062 2.117 O1 BQC 2 BQC O2 O2 O 0 1 N N N -60.610 29.857 -23.705 -1.506 -3.543 -0.845 O2 BQC 3 BQC O3 O3 O 0 1 N N N -68.595 31.566 -22.951 -7.269 1.244 -0.352 O3 BQC 4 BQC O4 O4 O 0 1 N N N -67.712 33.987 -23.138 -5.625 3.022 -0.906 O4 BQC 5 BQC N4 N1 N 0 1 N N N -66.337 32.233 -21.880 -5.138 1.387 0.862 N4 BQC 6 BQC C15 C1 C 0 1 Y N N -65.184 31.619 -22.305 -4.159 0.414 0.652 C15 BQC 7 BQC C11 C2 C 0 1 Y N N -64.119 31.197 -21.505 -3.301 -0.064 1.667 C11 BQC 8 BQC C17 C3 C 0 1 N N N -66.380 31.911 -24.424 -5.009 0.493 -1.610 C17 BQC 9 BQC C16 C4 C 0 1 Y N N -65.148 31.408 -23.698 -4.023 -0.110 -0.620 C16 BQC 10 BQC C14 C5 C 0 1 Y N N -64.024 30.792 -24.331 -3.070 -1.078 -0.888 C14 BQC 11 BQC C13 C6 C 0 1 Y N N -62.935 30.359 -23.526 -2.227 -1.544 0.120 C13 BQC 12 BQC C12 C7 C 0 1 Y N N -62.997 30.601 -22.123 -2.356 -1.019 1.410 C12 BQC 13 BQC C9 C8 C 0 1 N N N -61.778 29.596 -24.107 -1.213 -2.575 -0.169 C9 BQC 14 BQC N1 N2 N 0 1 N N N -61.994 28.666 -25.096 0.038 -2.445 0.314 N1 BQC 15 BQC C5 C9 C 0 1 N N N -63.269 28.042 -25.551 1.096 -3.414 -0.022 C5 BQC 16 BQC C4 C10 C 0 1 N N N -63.534 28.365 -27.024 2.184 -2.669 -0.794 C4 BQC 17 BQC C6 C11 C 0 1 N N N -60.783 28.266 -25.830 0.406 -1.329 1.193 C6 BQC 18 BQC C2 C12 C 0 1 N N N -61.045 28.101 -27.302 1.738 -0.767 0.769 C2 BQC 19 BQC C7 C13 C 0 1 N N N -59.852 27.871 -28.136 2.153 0.474 1.328 C7 BQC 20 BQC N2 N3 N 0 1 N N N -60.093 27.734 -29.515 3.338 0.996 0.987 N2 BQC 21 BQC C1 C14 C 0 1 N N N -61.329 27.774 -29.979 4.123 0.368 0.137 C1 BQC 22 BQC N3 N4 N 0 1 N N N -62.484 27.963 -29.206 3.751 -0.814 -0.417 N3 BQC 23 BQC C3 C15 C 0 1 N N N -62.293 28.145 -27.850 2.543 -1.380 -0.105 C3 BQC 24 BQC C21 C16 C 0 1 Y N N -61.566 27.530 -31.420 5.429 0.961 -0.221 C21 BQC 25 BQC C20 C17 C 0 1 Y N N -62.591 26.548 -31.678 5.825 2.176 0.340 C20 BQC 26 BQC C19 C18 C 0 1 Y N N -62.932 26.167 -32.985 7.045 2.723 0.001 C19 BQC 27 BQC C22 C19 C 0 1 Y N N -60.814 28.135 -32.456 6.274 0.305 -1.117 C22 BQC 28 BQC C23 C20 C 0 1 Y N N -61.172 27.769 -33.774 7.492 0.863 -1.447 C23 BQC 29 BQC C18 C21 C 0 1 Y N N -62.199 26.800 -34.024 7.876 2.070 -0.892 C18 BQC 30 BQC H1 H1 H 0 1 N N N -66.086 33.106 -21.462 -5.325 1.825 1.708 H1 BQC 31 BQC H2 H2 H 0 1 N N N -64.153 31.324 -20.433 -3.392 0.334 2.667 H2 BQC 32 BQC H3 H3 H 0 1 N N N -66.117 32.718 -25.123 -5.673 -0.272 -2.011 H3 BQC 33 BQC H4 H4 H 0 1 N N N -66.867 31.093 -24.975 -4.483 1.011 -2.413 H4 BQC 34 BQC H5 H5 H 0 1 N N N -64.002 30.658 -25.402 -2.978 -1.476 -1.888 H5 BQC 35 BQC H6 H6 H 0 1 N N N -62.155 30.318 -21.509 -1.711 -1.368 2.202 H6 BQC 36 BQC H7 H7 H 0 1 N N N -64.098 28.430 -24.941 1.514 -3.836 0.892 H7 BQC 37 BQC H8 H8 H 0 1 N N N -63.202 26.951 -25.427 0.683 -4.211 -0.640 H8 BQC 38 BQC H9 H9 H 0 1 N N N -63.845 29.416 -27.113 3.072 -3.299 -0.860 H9 BQC 39 BQC H10 H10 H 0 1 N N N -64.337 27.712 -27.398 1.825 -2.450 -1.799 H10 BQC 40 BQC H11 H11 H 0 1 N N N -60.421 27.310 -25.424 -0.354 -0.550 1.127 H11 BQC 41 BQC H12 H12 H 0 1 N N N -60.012 29.038 -25.691 0.474 -1.683 2.221 H12 BQC 42 BQC H13 H13 H 0 1 N N N -63.397 27.966 -29.615 4.348 -1.260 -1.038 H13 BQC 43 BQC H14 H14 H 0 1 N N N -63.108 26.095 -30.845 5.177 2.687 1.036 H14 BQC 44 BQC H15 H15 H 0 1 N N N -63.703 25.439 -33.188 7.352 3.664 0.434 H15 BQC 45 BQC H16 H16 H 0 1 N N N -60.016 28.833 -32.252 5.976 -0.638 -1.552 H16 BQC 46 BQC H17 H17 H 0 1 N N N -60.662 28.228 -34.608 8.147 0.356 -2.140 H17 BQC 47 BQC H18 H18 H 0 1 N N N -62.425 26.540 -35.048 8.830 2.503 -1.153 H18 BQC 48 # # 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 BQC C18 C23 DOUB Y N 1 BQC C18 C19 SING Y N 2 BQC C23 C22 SING Y N 3 BQC C19 C20 DOUB Y N 4 BQC C22 C21 DOUB Y N 5 BQC C20 C21 SING Y N 6 BQC C21 C1 SING N N 7 BQC C1 N2 DOUB N N 8 BQC C1 N3 SING N N 9 BQC N2 C7 SING N N 10 BQC N3 C3 SING N N 11 BQC C7 O1 DOUB N N 12 BQC C7 C2 SING N N 13 BQC C3 C2 DOUB N N 14 BQC C3 C4 SING N N 15 BQC C2 C6 SING N N 16 BQC C4 C5 SING N N 17 BQC C6 N1 SING N N 18 BQC C5 N1 SING N N 19 BQC N1 C9 SING N N 20 BQC C17 C16 SING N N 21 BQC C17 S1 SING N N 22 BQC C14 C16 DOUB Y N 23 BQC C14 C13 SING Y N 24 BQC C9 O2 DOUB N N 25 BQC C9 C13 SING N N 26 BQC C16 C15 SING Y N 27 BQC C13 C12 DOUB Y N 28 BQC O4 S1 DOUB N N 29 BQC S1 O3 DOUB N N 30 BQC S1 N4 SING N N 31 BQC C15 N4 SING N N 32 BQC C15 C11 DOUB Y N 33 BQC C12 C11 SING Y N 34 BQC N4 H1 SING N N 35 BQC C11 H2 SING N N 36 BQC C17 H3 SING N N 37 BQC C17 H4 SING N N 38 BQC C14 H5 SING N N 39 BQC C12 H6 SING N N 40 BQC C5 H7 SING N N 41 BQC C5 H8 SING N N 42 BQC C4 H9 SING N N 43 BQC C4 H10 SING N N 44 BQC C6 H11 SING N N 45 BQC C6 H12 SING N N 46 BQC N3 H13 SING N N 47 BQC C20 H14 SING N N 48 BQC C19 H15 SING N N 49 BQC C22 H16 SING N N 50 BQC C23 H17 SING N N 51 BQC C18 H18 SING N N 52 # # 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 BQC SMILES ACDLabs 12.01 "S2(=O)(Nc1ccc(cc1C2)C(=O)N3CCC4=C(C3)C(=O)N=C(N4)c5ccccc5)=O" BQC InChI InChI 1.03 "InChI=1S/C21H18N4O4S/c26-20-16-11-25(9-8-18(16)22-19(23-20)13-4-2-1-3-5-13)21(27)14-6-7-17-15(10-14)12-30(28,29)24-17/h1-7,10,24H,8-9,11-12H2,(H,22,23,26)" BQC InChIKey InChI 1.03 XRENRYGQQDHQAY-UHFFFAOYSA-N BQC SMILES_CANONICAL CACTVS 3.385 "O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5" BQC SMILES CACTVS 3.385 "O=C1N=C(NC2=C1CN(CC2)C(=O)c3ccc4N[S](=O)(=O)Cc4c3)c5ccccc5" BQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5" BQC SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C2=NC(=O)C3=C(N2)CCN(C3)C(=O)c4ccc5c(c4)CS(=O)(=O)N5" # # 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 BQC "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione" BQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[2,2-bis(oxidanylidene)-1,3-dihydro-2,1-benzothiazol-5-yl]carbonyl]-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQC "Create component" 2019-02-28 PDBJ BQC "Initial release" 2019-06-05 RCSB ##