data_F33 # _chem_comp.id F33 _chem_comp.name "2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 307.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F33 _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 4BUW _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 F33 O O O 0 1 N N N -54.831 -44.443 23.715 -4.455 2.075 0.146 O F33 1 F33 C4 C4 C 0 1 N N N -53.854 -43.726 23.716 -4.926 0.958 0.058 C4 F33 2 F33 C1 C1 C 0 1 N N N -51.733 -43.225 24.459 -6.476 -0.714 -0.074 C1 F33 3 F33 N N N 0 1 N N N -53.299 -43.005 22.734 -4.174 -0.149 -0.022 N F33 4 F33 C5 C5 C 0 1 Y N N -53.756 -42.885 21.403 -2.779 -0.184 -0.016 C5 F33 5 F33 C10 C10 C 0 1 Y N N -52.963 -42.200 20.472 -2.055 1.003 -0.036 C10 F33 6 F33 C9 C9 C 0 1 Y N N -53.350 -42.117 19.142 -0.678 0.972 -0.031 C9 F33 7 F33 C6 C6 C 0 1 Y N N -54.930 -43.480 20.939 -2.116 -1.407 0.015 C6 F33 8 F33 C7 C7 C 0 1 Y N N -55.309 -43.397 19.585 -0.740 -1.445 0.021 C7 F33 9 F33 O10 O10 O 0 1 N N N -53.013 -43.654 24.893 -6.242 0.720 0.037 O10 F33 10 F33 C8 C8 C 0 1 Y N N -54.549 -42.653 18.709 -0.009 -0.255 -0.005 C8 F33 11 F33 C11 C11 C 0 1 N N N -54.846 -42.642 17.257 1.467 -0.292 0.001 C11 F33 12 F33 N2 N2 N 0 1 N N N -54.154 -41.864 16.397 2.089 -1.511 0.027 N2 F33 13 F33 C18 C18 C 0 1 N N N -54.371 -41.878 15.072 3.440 -1.591 0.033 C18 F33 14 F33 O1 O1 O 0 1 N N N -53.730 -41.092 14.329 4.008 -2.667 0.055 O1 F33 15 F33 N1 N1 N 0 1 N N N -55.694 -43.598 16.835 2.120 0.842 -0.024 N1 F33 16 F33 C12 C12 C 0 1 Y N N -56.001 -43.738 15.519 3.468 0.883 -0.020 C12 F33 17 F33 C17 C17 C 0 1 Y N N -55.279 -42.922 14.540 4.194 -0.330 0.011 C17 F33 18 F33 C13 C13 C 0 1 Y N N -56.901 -44.699 15.081 4.162 2.096 -0.047 C13 F33 19 F33 C14 C14 C 0 1 Y N N -57.158 -44.837 13.708 5.538 2.094 -0.042 C14 F33 20 F33 C15 C15 C 0 1 Y N N -56.469 -44.057 12.770 6.248 0.901 -0.011 C15 F33 21 F33 C2 C2 C 0 1 N N N -52.000 -42.464 23.143 -5.059 -1.320 -0.116 C2 F33 22 F33 C16 C16 C 0 1 Y N N -55.566 -43.083 13.175 5.587 -0.308 0.015 C16 F33 23 F33 H11C H11C H 0 0 N N N -51.273 -42.560 25.205 -7.021 -1.081 0.795 H11C F33 24 F33 H12C H12C H 0 0 N N N -51.074 -44.088 24.281 -7.018 -0.942 -0.992 H12C F33 25 F33 H21C H21C H 0 0 N N N -52.055 -41.379 23.313 -4.903 -1.987 0.732 H21C F33 26 F33 H22C H22C H 0 0 N N N -51.224 -42.678 22.393 -4.897 -1.848 -1.055 H22C F33 27 F33 H6 H6 H 0 1 N N N -55.561 -44.015 21.633 -2.682 -2.326 0.036 H6 F33 28 F33 H10 H10 H 0 1 N N N -52.043 -41.733 20.792 -2.572 1.951 -0.056 H10 F33 29 F33 H7 H7 H 0 1 N N N -56.191 -43.914 19.235 -0.226 -2.395 0.046 H7 F33 30 F33 H9 H9 H 0 1 N N N -52.703 -41.624 18.432 -0.116 1.894 -0.047 H9 F33 31 F33 H2 H2 H 0 1 N N N -53.452 -41.253 16.762 1.558 -2.323 0.041 H2 F33 32 F33 H13 H13 H 0 1 N N N -57.402 -45.338 15.793 3.620 3.030 -0.071 H13 F33 33 F33 H16 H16 H 0 1 N N N -55.086 -42.451 12.442 6.145 -1.232 0.035 H16 F33 34 F33 H14 H14 H 0 1 N N N -57.894 -45.552 13.371 6.073 3.033 -0.063 H14 F33 35 F33 H15 H15 H 0 1 N N N -56.643 -44.216 11.716 7.328 0.921 -0.008 H15 F33 36 # 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 F33 O C4 DOUB N N 1 F33 C4 N SING N N 2 F33 C4 O10 SING N N 3 F33 C1 O10 SING N N 4 F33 C1 C2 SING N N 5 F33 N C5 SING N N 6 F33 N C2 SING N N 7 F33 C5 C6 DOUB Y N 8 F33 C5 C10 SING Y N 9 F33 C6 C7 SING Y N 10 F33 C7 C8 DOUB Y N 11 F33 C10 C9 DOUB Y N 12 F33 C9 C8 SING Y N 13 F33 C8 C11 SING N N 14 F33 C11 N2 SING N N 15 F33 C11 N1 DOUB N N 16 F33 N2 C18 SING N N 17 F33 C18 O1 DOUB N N 18 F33 C18 C17 SING N N 19 F33 N1 C12 SING N N 20 F33 C12 C17 SING Y N 21 F33 C12 C13 DOUB Y N 22 F33 C17 C16 DOUB Y N 23 F33 C13 C14 SING Y N 24 F33 C14 C15 DOUB Y N 25 F33 C15 C16 SING Y N 26 F33 C1 H11C SING N N 27 F33 C1 H12C SING N N 28 F33 C2 H21C SING N N 29 F33 C2 H22C SING N N 30 F33 C6 H6 SING N N 31 F33 C10 H10 SING N N 32 F33 C7 H7 SING N N 33 F33 C9 H9 SING N N 34 F33 N2 H2 SING N N 35 F33 C13 H13 SING N N 36 F33 C16 H16 SING N N 37 F33 C14 H14 SING N N 38 F33 C15 H15 SING N N 39 # 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 F33 SMILES ACDLabs 12.01 "O=C3c4ccccc4N=C(c2ccc(N1C(=O)OCC1)cc2)N3" F33 InChI InChI 1.03 "InChI=1S/C17H13N3O3/c21-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-12(8-6-11)20-9-10-23-17(20)22/h1-8H,9-10H2,(H,18,19,21)" F33 InChIKey InChI 1.03 PIZDAXYCXABQQI-UHFFFAOYSA-N F33 SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOC4=O" F33 SMILES CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOC4=O" F33 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOC4=O" F33 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOC4=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 F33 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]quinazolin-4(3H)-one" F33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]-1,3-oxazolidin-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 F33 "Create component" 2013-06-24 EBI F33 "Initial release" 2013-10-30 RCSB F33 "Modify descriptor" 2014-09-05 RCSB #