data_DQO # _chem_comp.id DQO _chem_comp.name "1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl2 F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-07-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 489.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1M7Q _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 DQO C1 C1 C 0 1 Y N N 43.970 33.109 31.459 0.836 0.133 -0.800 C1 DQO 1 DQO C2 C2 C 0 1 Y N N 43.159 31.913 31.316 -0.104 -0.010 -1.809 C2 DQO 2 DQO C3 C3 C 0 1 Y N N 43.811 30.662 31.068 -1.432 -0.278 -1.478 C3 DQO 3 DQO C4 C4 C 0 1 Y N N 45.226 30.579 30.953 -1.802 -0.392 -0.146 C4 DQO 4 DQO C5 C5 C 0 1 Y N N 46.008 31.744 31.074 -0.856 -0.242 0.859 C5 DQO 5 DQO C6 C6 C 0 1 Y N N 45.410 33.049 31.330 0.466 0.024 0.534 C6 DQO 6 DQO N9 N9 N 0 1 N N N 45.942 29.564 30.757 -3.132 -0.661 0.185 N9 DQO 7 DQO C10 C10 C 0 1 Y N N 41.658 31.916 31.424 0.300 0.113 -3.231 C10 DQO 8 DQO N11 N11 N 0 1 N N N 46.196 34.293 31.476 1.428 0.178 1.535 N11 DQO 9 DQO C12 C12 C 0 1 N N N 45.590 35.544 31.746 2.716 0.435 1.276 C12 DQO 10 DQO N13 N13 N 0 1 N N N 44.262 35.589 31.868 3.201 0.568 0.028 N13 DQO 11 DQO C14 C14 C 0 1 N N N 43.346 34.468 31.741 2.284 0.428 -1.116 C14 DQO 12 DQO O18 O18 O 0 1 N N N 46.207 36.593 31.880 3.483 0.553 2.211 O18 DQO 13 DQO C19 C19 C 0 1 Y N N 47.383 34.224 31.346 1.026 0.057 2.872 C19 DQO 14 DQO C20 C20 C 0 1 Y N N 41.013 31.415 32.591 -0.275 1.092 -4.039 C20 DQO 15 DQO C21 C21 C 0 1 Y N N 39.588 31.431 32.700 0.103 1.204 -5.361 C21 DQO 16 DQO C22 C22 C 0 1 Y N N 38.812 31.960 31.622 1.056 0.346 -5.887 C22 DQO 17 DQO C23 C23 C 0 1 Y N N 39.425 32.461 30.444 1.628 -0.631 -5.091 C23 DQO 18 DQO C24 C24 C 0 1 Y N N 40.834 32.437 30.349 1.259 -0.748 -3.764 C24 DQO 19 DQO C28 C28 C 0 1 Y N N 48.392 33.860 32.353 1.054 -1.182 3.499 C28 DQO 20 DQO C29 C29 C 0 1 Y N N 49.775 33.830 32.028 0.657 -1.297 4.818 C29 DQO 21 DQO C30 C30 C 0 1 Y N N 50.224 34.148 30.701 0.231 -0.180 5.514 C30 DQO 22 DQO C31 C31 C 0 1 Y N N 49.297 34.498 29.672 0.202 1.055 4.893 C31 DQO 23 DQO C32 C32 C 0 1 Y N N 47.902 34.541 29.959 0.604 1.178 3.576 C32 DQO 24 DQO F36 F36 F 0 1 N N N 41.325 32.939 29.186 1.821 -1.699 -2.986 F36 DQO 25 DQO F37 F37 F 0 1 N N N 37.481 31.989 31.725 1.424 0.461 -7.181 F37 DQO 26 DQO CL38 CL38 CL 0 0 N N N 46.840 34.975 28.596 0.567 2.730 2.798 CL38 DQO 27 DQO CL39 CL39 CL 0 0 N N N 47.963 33.437 33.981 1.587 -2.584 2.627 CL39 DQO 28 DQO C40 C40 C 0 1 N N N 46.152 28.952 29.402 -3.870 -0.762 -1.079 C40 DQO 29 DQO C41 C41 C 0 1 N N N 45.912 27.414 29.526 -5.362 -0.935 -0.791 C41 DQO 30 DQO N42 N42 N 0 1 N N N 46.640 26.797 30.697 -5.871 0.253 -0.095 N42 DQO 31 DQO C43 C43 C 0 1 N N N 46.332 27.428 32.011 -5.133 0.354 1.169 C43 DQO 32 DQO C44 C44 C 0 1 N N N 46.597 28.955 31.986 -3.641 0.527 0.881 C44 DQO 33 DQO HC3 HC3 H 0 1 N N N 43.211 29.743 30.963 -2.171 -0.395 -2.257 HC3 DQO 34 DQO HC5 HC5 H 0 1 N N N 47.100 31.633 30.967 -1.149 -0.331 1.894 HC5 DQO 35 DQO H13 H13 H 0 1 N N N 43.929 36.532 32.069 4.142 0.755 -0.115 H13 DQO 36 DQO H141 1H14 H 0 0 N N N 42.703 34.404 32.650 2.325 1.352 -1.693 H141 DQO 37 DQO H142 2H14 H 0 0 N N N 42.579 34.697 30.965 2.658 -0.376 -1.749 H142 DQO 38 DQO H20 H20 H 0 1 N N N 41.622 31.011 33.417 -1.018 1.761 -3.631 H20 DQO 39 DQO H21 H21 H 0 1 N N N 39.093 31.040 33.605 -0.342 1.963 -5.987 H21 DQO 40 DQO H23 H23 H 0 1 N N N 38.817 32.862 29.616 2.371 -1.297 -5.505 H23 DQO 41 DQO H29 H29 H 0 1 N N N 50.504 33.558 32.810 0.678 -2.260 5.306 H29 DQO 42 DQO H30 H30 H 0 1 N N N 51.302 34.123 30.468 -0.078 -0.273 6.544 H30 DQO 43 DQO H31 H31 H 0 1 N N N 49.658 34.735 28.657 -0.130 1.925 5.440 H31 DQO 44 DQO H401 1H40 H 0 0 N N N 47.148 29.200 28.966 -3.716 0.144 -1.663 H401 DQO 45 DQO H402 2H40 H 0 0 N N N 45.522 29.425 28.613 -3.508 -1.622 -1.642 H402 DQO 46 DQO H411 1H41 H 0 0 N N N 46.172 26.892 28.576 -5.900 -1.063 -1.730 H411 DQO 47 DQO H412 2H41 H 0 0 N N N 44.822 27.183 29.568 -5.511 -1.814 -0.165 H412 DQO 48 DQO H421 1H42 H 0 0 N N N 47.646 26.794 30.530 -6.832 0.059 0.144 H421 DQO 49 DQO H431 1H43 H 0 0 N N N 46.887 26.932 32.841 -5.495 1.214 1.732 H431 DQO 50 DQO H432 2H43 H 0 0 N N N 45.291 27.201 32.338 -5.287 -0.552 1.753 H432 DQO 51 DQO H441 1H44 H 0 0 N N N 46.271 29.455 32.928 -3.103 0.655 1.820 H441 DQO 52 DQO H442 2H44 H 0 0 N N N 47.684 29.195 32.046 -3.491 1.406 0.255 H442 DQO 53 # 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 DQO C1 C2 DOUB Y N 1 DQO C1 C6 SING Y N 2 DQO C1 C14 SING N N 3 DQO C2 C3 SING Y N 4 DQO C2 C10 SING Y N 5 DQO C3 C4 DOUB Y N 6 DQO C3 HC3 SING N N 7 DQO C4 C5 SING Y N 8 DQO C4 N9 SING N N 9 DQO C5 C6 DOUB Y N 10 DQO C5 HC5 SING N N 11 DQO C6 N11 SING N N 12 DQO N9 C40 SING N N 13 DQO N9 C44 SING N N 14 DQO C10 C20 DOUB Y N 15 DQO C10 C24 SING Y N 16 DQO N11 C12 SING N N 17 DQO N11 C19 SING N N 18 DQO C12 N13 SING N N 19 DQO C12 O18 DOUB N N 20 DQO N13 C14 SING N N 21 DQO N13 H13 SING N N 22 DQO C14 H141 SING N N 23 DQO C14 H142 SING N N 24 DQO C19 C28 DOUB Y N 25 DQO C19 C32 SING Y N 26 DQO C20 C21 SING Y N 27 DQO C20 H20 SING N N 28 DQO C21 C22 DOUB Y N 29 DQO C21 H21 SING N N 30 DQO C22 C23 SING Y N 31 DQO C22 F37 SING N N 32 DQO C23 C24 DOUB Y N 33 DQO C23 H23 SING N N 34 DQO C24 F36 SING N N 35 DQO C28 C29 SING Y N 36 DQO C28 CL39 SING N N 37 DQO C29 C30 DOUB Y N 38 DQO C29 H29 SING N N 39 DQO C30 C31 SING Y N 40 DQO C30 H30 SING N N 41 DQO C31 C32 DOUB Y N 42 DQO C31 H31 SING N N 43 DQO C32 CL38 SING N N 44 DQO C40 C41 SING N N 45 DQO C40 H401 SING N N 46 DQO C40 H402 SING N N 47 DQO C41 N42 SING N N 48 DQO C41 H411 SING N N 49 DQO C41 H412 SING N N 50 DQO N42 C43 SING N N 51 DQO N42 H421 SING N N 52 DQO C43 C44 SING N N 53 DQO C43 H431 SING N N 54 DQO C43 H432 SING N N 55 DQO C44 H441 SING N N 56 DQO C44 H442 SING N N 57 # 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 DQO SMILES ACDLabs 10.04 "Fc1ccc(c(F)c1)c2cc(cc3c2CNC(=O)N3c4c(Cl)cccc4Cl)N5CCNCC5" DQO SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5" DQO SMILES CACTVS 3.341 "Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5" DQO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl" DQO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl" DQO InChI InChI 1.03 "InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)" DQO InChIKey InChI 1.03 YAWZIQKDHQIHOS-UHFFFAOYSA-N # 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 DQO "SYSTEMATIC NAME" ACDLabs 10.04 "1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1H)-one" DQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-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 DQO "Create component" 2002-07-25 RCSB DQO "Modify aromatic_flag" 2011-06-04 RCSB DQO "Modify descriptor" 2011-06-04 RCSB #