data_73L # _chem_comp.id 73L _chem_comp.name "1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N6 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2018-11-09 _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 516.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73L _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 5LR9 _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 73L C1 C1 C 0 1 Y N N 29.116 -3.418 -6.747 -3.160 3.189 -0.384 C1 73L 1 73L C2 C2 C 0 1 Y N N 28.100 -2.794 -6.074 -1.898 2.835 -0.642 C2 73L 2 73L C3 C3 C 0 1 Y N N 27.468 -4.777 -7.376 -2.264 4.098 1.439 C3 73L 3 73L C7 C4 C 0 1 Y N N 25.614 -1.913 -3.868 1.064 1.286 -0.711 C7 73L 4 73L C8 C5 C 0 1 Y N N 24.409 -2.154 -3.274 2.273 0.909 -0.160 C8 73L 5 73L C9 C6 C 0 1 Y N N 24.367 -2.506 -1.921 2.506 -0.411 0.197 C9 73L 6 73L C10 C7 C 0 1 Y N N 25.551 -2.582 -1.162 1.531 -1.368 0.007 C10 73L 7 73L C11 C8 C 0 1 Y N N 26.787 -2.354 -1.791 0.307 -1.000 -0.547 C11 73L 8 73L C12 C9 C 0 1 N N N 28.024 -2.435 -1.013 -0.768 -1.982 -0.772 C12 73L 9 73L C13 C10 C 0 1 N N N 29.277 -1.895 -3.085 -2.103 -0.261 -1.644 C13 73L 10 73L C14 C11 C 0 1 N N N 30.458 -2.235 -0.981 -3.012 -2.506 -1.549 C14 73L 11 73L C15 C12 C 0 1 Y N N 31.040 -3.622 -0.991 -3.895 -2.572 -0.329 C15 73L 12 73L C16 C13 C 0 1 Y N N 31.100 -4.551 0.063 -5.019 -1.778 -0.083 C16 73L 13 73L C19 C14 C 0 1 N N N 21.944 -0.233 -0.843 6.234 0.119 -0.310 C19 73L 14 73L C20 C15 C 0 1 N N N 21.309 -0.068 0.499 7.353 0.354 0.707 C20 73L 15 73L C21 C16 C 0 1 N N N 20.662 0.525 -0.723 7.221 1.271 -0.511 C21 73L 16 73L C22 C17 C 0 1 N N N 23.227 0.515 -1.184 6.363 -1.092 -1.236 C22 73L 17 73L O3 O1 O 0 1 N N N 22.229 -3.931 -1.920 5.560 -1.310 1.577 O3 73L 18 73L S1 S1 S 0 1 N N N 22.817 -2.863 -1.171 4.099 -0.880 0.917 S1 73L 19 73L O2 O2 O 0 1 N N N 23.001 -3.019 0.238 3.999 -2.360 0.172 O2 73L 20 73L N5 N1 N 0 1 N N N 21.845 -1.595 -1.442 4.865 0.463 0.097 N5 73L 21 73L C6 C18 C 0 1 Y N N 26.826 -2.019 -3.165 0.072 0.338 -0.909 C6 73L 22 73L O O3 O 0 1 N N N 28.071 -2.687 0.182 -0.617 -3.152 -0.477 O 73L 23 73L N2 N2 N 0 1 N N N 29.205 -2.177 -1.726 -1.927 -1.550 -1.315 N2 73L 24 73L C17 C19 C 0 1 Y N N 31.644 -4.248 -2.026 -3.744 -3.415 0.718 C17 73L 25 73L N4 N3 N 0 1 Y N N 32.016 -5.462 -1.604 -4.734 -3.159 1.599 N4 73L 26 73L C18 C20 C 0 1 N N N 32.706 -6.506 -2.356 -4.948 -3.842 2.877 C18 73L 27 73L N3 N4 N 0 1 Y N N 31.682 -5.671 -0.306 -5.522 -2.127 1.073 N3 73L 28 73L O1 O4 O 0 1 N N N 30.346 -1.691 -3.622 -3.166 0.076 -2.130 O1 73L 29 73L N1 N5 N 0 1 N N N 28.086 -1.793 -3.780 -1.155 0.674 -1.460 N1 73L 30 73L C5 C21 C 0 1 N N N 28.174 -1.527 -5.217 -1.421 2.063 -1.845 C5 73L 31 73L S S2 S 0 1 Y N N 26.608 -3.653 -6.348 -0.888 3.431 0.673 S 73L 32 73L C4 C22 C 0 1 N N N 26.763 -5.917 -8.021 -2.245 4.851 2.744 C4 73L 33 73L N N6 N 0 1 Y N N 28.755 -4.535 -7.472 -3.321 3.864 0.737 N 73L 34 73L C C23 C 0 1 N N N 30.561 -2.998 -6.769 -4.306 2.851 -1.303 C 73L 35 73L H8 H1 H 0 1 N N N 25.637 -1.632 -4.911 0.891 2.317 -0.983 H8 73L 36 73L H9 H2 H 0 1 N N N 23.495 -2.074 -3.844 3.045 1.648 -0.006 H9 73L 37 73L H10 H3 H 0 1 N N N 25.510 -2.813 -0.108 1.715 -2.395 0.286 H10 73L 38 73L H11 H4 H 0 1 N N N 30.269 -1.934 0.060 -2.591 -3.492 -1.747 H11 73L 39 73L H12 H5 H 0 1 N N N 31.179 -1.541 -1.439 -3.602 -2.183 -2.407 H12 73L 40 73L H13 H6 H 0 1 N N N 30.715 -4.367 1.055 -5.406 -1.008 -0.735 H13 73L 41 73L H20 H7 H 0 1 N N N 20.850 -0.932 1.001 7.073 0.762 1.678 H20 73L 42 73L H19 H8 H 0 1 N N N 21.772 0.589 1.250 8.181 -0.355 0.716 H19 73L 43 73L H21 H9 H 0 1 N N N 20.652 1.616 -0.866 7.963 1.166 -1.303 H21 73L 44 73L H22 H10 H 0 1 N N N 19.729 0.095 -1.116 6.855 2.283 -0.341 H22 73L 45 73L H25 H11 H 0 1 N N N 23.536 0.265 -2.210 6.545 -1.986 -0.641 H25 73L 46 73L H24 H12 H 0 1 N N N 23.051 1.598 -1.108 5.441 -1.214 -1.804 H24 73L 47 73L H23 H13 H 0 1 N N N 24.020 0.222 -0.480 7.195 -0.936 -1.923 H23 73L 48 73L H26 H14 H 0 1 N N N 21.386 -4.155 -1.545 5.902 -0.676 2.221 H26 73L 49 73L H27 H15 H 0 1 N N N 22.166 -3.212 0.647 3.198 -2.482 -0.356 H27 73L 50 73L H18 H16 H 0 1 N N N 20.931 -1.917 -1.196 4.856 1.291 0.673 H18 73L 51 73L H14 H17 H 0 1 N N N 31.798 -3.842 -3.015 -2.970 -4.160 0.829 H14 73L 52 73L H17 H18 H 0 1 N N N 32.867 -7.380 -1.708 -4.404 -3.320 3.664 H17 73L 53 73L H16 H19 H 0 1 N N N 32.094 -6.800 -3.222 -6.013 -3.846 3.112 H16 73L 54 73L H15 H20 H 0 1 N N N 33.677 -6.125 -2.706 -4.588 -4.868 2.805 H15 73L 55 73L H6 H21 H 0 1 N N N 29.130 -1.023 -5.421 -2.190 2.085 -2.618 H6 73L 56 73L H7 H22 H 0 1 N N N 27.343 -0.865 -5.501 -0.507 2.515 -2.228 H7 73L 57 73L H3 H23 H 0 1 N N N 25.700 -5.898 -7.739 -2.098 5.913 2.549 H3 73L 58 73L H5 H24 H 0 1 N N N 26.854 -5.833 -9.114 -3.193 4.704 3.262 H5 73L 59 73L H4 H25 H 0 1 N N N 27.214 -6.863 -7.687 -1.431 4.479 3.366 H4 73L 60 73L H1 H26 H 0 1 N N N 31.136 -3.692 -7.400 -4.671 1.849 -1.075 H1 73L 61 73L H2 H27 H 0 1 N N N 30.641 -1.980 -7.178 -5.110 3.572 -1.162 H2 73L 62 73L H H28 H 0 1 N N N 30.963 -3.014 -5.745 -3.964 2.886 -2.338 H 73L 63 # 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 73L C1 C2 DOUB Y N 1 73L C1 N SING Y N 2 73L C1 C SING N N 3 73L C2 C5 SING N N 4 73L C2 S SING Y N 5 73L C3 S SING Y N 6 73L C3 C4 SING N N 7 73L C3 N DOUB Y N 8 73L C7 C8 DOUB Y N 9 73L C7 C6 SING Y N 10 73L C8 C9 SING Y N 11 73L C9 C10 DOUB Y N 12 73L C9 S1 SING N N 13 73L C10 C11 SING Y N 14 73L C11 C12 SING N N 15 73L C11 C6 DOUB Y N 16 73L C12 O DOUB N N 17 73L C12 N2 SING N N 18 73L C13 N2 SING N N 19 73L C13 O1 DOUB N N 20 73L C13 N1 SING N N 21 73L C14 C15 SING N N 22 73L C14 N2 SING N N 23 73L C15 C16 SING Y N 24 73L C15 C17 DOUB Y N 25 73L C16 N3 DOUB Y N 26 73L C19 C20 SING N N 27 73L C19 C21 SING N N 28 73L C19 C22 SING N N 29 73L C19 N5 SING N N 30 73L C20 C21 SING N N 31 73L O3 S1 SING N N 32 73L S1 O2 SING N N 33 73L S1 N5 SING N N 34 73L C6 N1 SING N N 35 73L C17 N4 SING Y N 36 73L N4 C18 SING N N 37 73L N4 N3 SING Y N 38 73L N1 C5 SING N N 39 73L C7 H8 SING N N 40 73L C8 H9 SING N N 41 73L C10 H10 SING N N 42 73L C14 H11 SING N N 43 73L C14 H12 SING N N 44 73L C16 H13 SING N N 45 73L C20 H20 SING N N 46 73L C20 H19 SING N N 47 73L C21 H21 SING N N 48 73L C21 H22 SING N N 49 73L C22 H25 SING N N 50 73L C22 H24 SING N N 51 73L C22 H23 SING N N 52 73L O3 H26 SING N N 53 73L O2 H27 SING N N 54 73L N5 H18 SING N N 55 73L C17 H14 SING N N 56 73L C18 H17 SING N N 57 73L C18 H16 SING N N 58 73L C18 H15 SING N N 59 73L C5 H6 SING N N 60 73L C5 H7 SING N N 61 73L C4 H3 SING N N 62 73L C4 H5 SING N N 63 73L C4 H4 SING N N 64 73L C H1 SING N N 65 73L C H2 SING N N 66 73L C H 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 73L InChI InChI 1.03 "InChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3" 73L InChIKey InChI 1.03 IXVFSHGQJPQPKQ-UHFFFAOYSA-N 73L SMILES_CANONICAL CACTVS 3.385 "Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1" 73L SMILES CACTVS 3.385 "Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1" 73L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)O" 73L SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(sc(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnn(c4)C)S(NC5(CC5)C)(O)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 73L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73L "Create component" 2016-08-19 EBI 73L "Initial release" 2018-11-14 RCSB #