data_7O3 # _chem_comp.id 7O3 _chem_comp.name "2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Cl2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-01 _chem_comp.pdbx_modified_date 2017-05-12 _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 363.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7O3 _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 5MJA _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 7O3 C1 C1 C 0 1 Y N N 0.312 47.834 -11.209 -0.884 0.363 -0.453 C1 7O3 1 7O3 C2 C2 C 0 1 Y N N -1.101 47.829 -11.336 -0.128 -0.750 -0.064 C2 7O3 2 7O3 C3 C3 C 0 1 Y N N -1.820 48.989 -10.939 -0.772 -1.986 0.191 C3 7O3 3 7O3 C7 C4 C 0 1 N N N 1.952 53.179 -8.897 -6.532 -0.066 -0.377 C7 7O3 4 7O3 C8 C5 C 0 1 Y N N -3.794 47.950 -11.428 1.276 -2.918 0.686 C8 7O3 5 7O3 C9 C6 C 0 1 Y N N -1.904 46.726 -11.809 1.277 -0.685 0.086 C9 7O3 6 7O3 C10 C7 C 0 1 Y N N -1.786 44.326 -12.643 3.359 0.503 -0.118 C10 7O3 7 7O3 C11 C8 C 0 1 Y N N -1.700 43.203 -11.819 4.069 -0.680 -0.264 C11 7O3 8 7O3 C12 C9 C 0 1 Y N N -2.124 41.958 -12.276 5.455 -0.663 -0.233 C12 7O3 9 7O3 C13 C10 C 0 1 Y N N -2.666 41.823 -13.549 6.130 0.536 -0.057 C13 7O3 10 7O3 C14 C11 C 0 1 Y N N -2.715 42.915 -14.394 5.422 1.715 0.089 C14 7O3 11 7O3 C15 C12 C 0 1 Y N N -2.285 44.157 -13.943 4.041 1.703 0.053 C15 7O3 12 7O3 CL1 CL1 CL 0 0 N N N -2.356 45.510 -15.026 3.156 3.185 0.236 CL1 7O3 13 7O3 O1 O1 O 0 1 N N N -2.056 40.891 -11.429 6.152 -1.821 -0.375 O1 7O3 14 7O3 N3 N1 N 0 1 N N N -1.294 45.584 -12.228 1.961 0.490 -0.148 N3 7O3 15 7O3 N2 N2 N 0 1 Y N N -3.240 46.807 -11.863 1.920 -1.785 0.458 N2 7O3 16 7O3 N1 N3 N 0 1 Y N N -3.188 49.055 -10.987 -0.024 -3.037 0.563 N1 7O3 17 7O3 C4 C13 C 0 1 Y N N -1.111 50.093 -10.407 -2.161 -2.080 0.052 C4 7O3 18 7O3 C5 C14 C 0 1 Y N N 0.270 50.081 -10.348 -2.880 -0.966 -0.333 C5 7O3 19 7O3 C C15 C 0 1 Y N N 0.966 48.932 -10.736 -2.235 0.250 -0.584 C 7O3 20 7O3 N N4 N 0 1 N N N 1.106 51.105 -9.813 -4.267 -1.054 -0.475 N 7O3 21 7O3 C6 C16 C 0 1 N N N 0.859 52.430 -9.637 -5.048 -0.015 -0.120 C6 7O3 22 7O3 O O2 O 0 1 N N N -0.154 53.022 -10.026 -4.556 0.962 0.405 O 7O3 23 7O3 CL CL2 CL 0 0 N N N 3.030 52.174 -7.914 -7.295 1.461 0.204 CL 7O3 24 7O3 H1 H1 H 0 1 N N N 0.876 46.957 -11.491 -0.398 1.308 -0.645 H1 7O3 25 7O3 H2 H2 H 0 1 N N N 2.566 53.707 -9.642 -6.713 -0.178 -1.446 H2 7O3 26 7O3 H3 H3 H 0 1 N N N 1.471 53.912 -8.232 -6.964 -0.913 0.156 H3 7O3 27 7O3 H4 H4 H 0 1 N N N -4.874 47.980 -11.436 1.847 -3.784 0.987 H4 7O3 28 7O3 H5 H5 H 0 1 N N N -1.302 43.300 -10.820 3.542 -1.613 -0.400 H5 7O3 29 7O3 H6 H6 H 0 1 N N N -3.048 40.867 -13.877 7.209 0.549 -0.033 H6 7O3 30 7O3 H7 H7 H 0 1 N N N -3.086 42.804 -15.402 5.950 2.647 0.221 H7 7O3 31 7O3 H8 H8 H 0 1 N N N -1.660 41.162 -10.609 6.372 -2.038 -1.292 H8 7O3 32 7O3 H9 H9 H 0 1 N N N -0.296 45.648 -12.246 1.473 1.307 -0.334 H9 7O3 33 7O3 H10 H10 H 0 1 N N N -1.654 50.953 -10.044 -2.666 -3.015 0.243 H10 7O3 34 7O3 H11 H11 H 0 1 N N N 2.043 48.914 -10.659 -2.816 1.110 -0.879 H11 7O3 35 7O3 H12 H12 H 0 1 N N N 2.014 50.802 -9.523 -4.668 -1.864 -0.828 H12 7O3 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 7O3 CL1 C15 SING N N 1 7O3 C14 C15 DOUB Y N 2 7O3 C14 C13 SING Y N 3 7O3 C15 C10 SING Y N 4 7O3 C13 C12 DOUB Y N 5 7O3 C10 N3 SING N N 6 7O3 C10 C11 DOUB Y N 7 7O3 C12 C11 SING Y N 8 7O3 C12 O1 SING N N 9 7O3 N3 C9 SING N N 10 7O3 N2 C9 DOUB Y N 11 7O3 N2 C8 SING Y N 12 7O3 C9 C2 SING Y N 13 7O3 C8 N1 DOUB Y N 14 7O3 C2 C1 DOUB Y N 15 7O3 C2 C3 SING Y N 16 7O3 C1 C SING Y N 17 7O3 N1 C3 SING Y N 18 7O3 C3 C4 DOUB Y N 19 7O3 C C5 DOUB Y N 20 7O3 C4 C5 SING Y N 21 7O3 C5 N SING N N 22 7O3 O C6 DOUB N N 23 7O3 N C6 SING N N 24 7O3 C6 C7 SING N N 25 7O3 C7 CL SING N N 26 7O3 C1 H1 SING N N 27 7O3 C7 H2 SING N N 28 7O3 C7 H3 SING N N 29 7O3 C8 H4 SING N N 30 7O3 C11 H5 SING N N 31 7O3 C13 H6 SING N N 32 7O3 C14 H7 SING N N 33 7O3 O1 H8 SING N N 34 7O3 N3 H9 SING N N 35 7O3 C4 H10 SING N N 36 7O3 C H11 SING N N 37 7O3 N H12 SING N N 38 # 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 7O3 InChI InChI 1.03 "InChI=1S/C16H12Cl2N4O2/c17-7-15(24)21-9-1-3-11-13(5-9)19-8-20-16(11)22-14-6-10(23)2-4-12(14)18/h1-6,8,23H,7H2,(H,21,24)(H,19,20,22)" 7O3 InChIKey InChI 1.03 GVQPPCNXPVHIRJ-UHFFFAOYSA-N 7O3 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cl)c(Nc2ncnc3cc(NC(=O)CCl)ccc23)c1" 7O3 SMILES CACTVS 3.385 "Oc1ccc(Cl)c(Nc2ncnc3cc(NC(=O)CCl)ccc23)c1" 7O3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1NC(=O)CCl)ncnc2Nc3cc(ccc3Cl)O" 7O3 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1NC(=O)CCl)ncnc2Nc3cc(ccc3Cl)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 7O3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7O3 "Create component" 2016-12-01 EBI 7O3 "Initial release" 2017-05-17 RCSB #