data_AJ4 # _chem_comp.id AJ4 _chem_comp.name "7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-29 _chem_comp.pdbx_modified_date 2013-06-21 _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 253.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJ4 _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 4IUE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 AJ4 CAA CAA C 0 1 N N N 5.655 -12.162 -14.095 -3.753 2.411 0.565 CAA AJ4 1 AJ4 CAM CAM C 0 1 N N N 4.168 -12.167 -13.622 -3.261 1.023 0.249 CAM AJ4 2 AJ4 CAJ CAJ C 0 1 N N N 3.137 -12.349 -14.570 -4.136 0.024 -0.031 CAJ AJ4 3 AJ4 CAQ CAQ C 0 1 N N N 1.801 -12.348 -14.167 -3.664 -1.272 -0.326 CAQ AJ4 4 AJ4 OAB OAB O 0 1 N N N 0.865 -12.526 -14.958 -4.468 -2.155 -0.574 OAB AJ4 5 AJ4 NAL NAL N 0 1 N N N 1.497 -12.166 -12.802 -2.351 -1.559 -0.342 NAL AJ4 6 AJ4 CAR CAR C 0 1 Y N N 2.503 -11.990 -11.847 -1.410 -0.588 -0.067 CAR AJ4 7 AJ4 CAK CAK C 0 1 Y N N 2.149 -11.805 -10.509 -0.054 -0.887 -0.082 CAK AJ4 8 AJ4 CAS CAS C 0 1 Y N N 3.851 -11.983 -12.246 -1.829 0.724 0.229 CAS AJ4 9 AJ4 CAI CAI C 0 1 Y N N 4.840 -11.774 -11.239 -0.881 1.717 0.505 CAI AJ4 10 AJ4 CAH CAH C 0 1 Y N N 4.470 -11.610 -9.883 0.448 1.413 0.482 CAH AJ4 11 AJ4 CAO CAO C 0 1 Y N N 3.117 -11.613 -9.517 0.873 0.110 0.199 CAO AJ4 12 AJ4 CAP CAP C 0 1 Y N N 2.698 -11.482 -8.182 2.322 -0.205 0.183 CAP AJ4 13 AJ4 CAG CAG C 0 1 Y N N 3.142 -10.399 -7.408 2.805 -1.311 0.882 CAG AJ4 14 AJ4 CAE CAE C 0 1 Y N N 2.740 -10.235 -6.088 4.154 -1.600 0.863 CAE AJ4 15 AJ4 CAD CAD C 0 1 Y N N 1.895 -11.161 -5.497 5.028 -0.795 0.154 CAD AJ4 16 AJ4 CAF CAF C 0 1 Y N N 1.445 -12.270 -6.235 4.557 0.303 -0.542 CAF AJ4 17 AJ4 CAN CAN C 0 1 Y N N 1.816 -12.446 -7.581 3.206 0.600 -0.536 CAN AJ4 18 AJ4 FAC FAC F 0 1 N N N 1.325 -13.560 -8.232 2.745 1.670 -1.220 FAC AJ4 19 AJ4 H1 H1 H 0 1 N N N 6.315 -12.009 -13.229 -3.835 2.987 -0.356 H1 AJ4 20 AJ4 H2 H2 H 0 1 N N N 5.892 -13.125 -14.571 -4.731 2.350 1.043 H2 AJ4 21 AJ4 H3 H3 H 0 1 N N N 5.806 -11.348 -14.819 -3.050 2.901 1.239 H3 AJ4 22 AJ4 H4 H4 H 0 1 N N N 3.384 -12.490 -15.612 -5.197 0.222 -0.027 H4 AJ4 23 AJ4 H5 H5 H 0 1 N N N 0.540 -12.163 -12.511 -2.061 -2.461 -0.549 H5 AJ4 24 AJ4 H6 H6 H 0 1 N N N 1.105 -11.810 -10.234 0.279 -1.888 -0.312 H6 AJ4 25 AJ4 H7 H7 H 0 1 N N N 5.884 -11.741 -11.515 -1.202 2.722 0.736 H7 AJ4 26 AJ4 H8 H8 H 0 1 N N N 5.232 -11.482 -9.128 1.177 2.181 0.695 H8 AJ4 27 AJ4 H9 H9 H 0 1 N N N 3.812 -9.676 -7.849 2.125 -1.939 1.437 H9 AJ4 28 AJ4 H10 H10 H 0 1 N N N 3.087 -9.384 -5.521 4.529 -2.456 1.405 H10 AJ4 29 AJ4 H11 H11 H 0 1 N N N 1.583 -11.031 -4.471 6.083 -1.026 0.143 H11 AJ4 30 AJ4 H12 H12 H 0 1 N N N 0.804 -12.999 -5.761 5.244 0.927 -1.094 H12 AJ4 31 # 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 AJ4 OAB CAQ DOUB N N 1 AJ4 CAJ CAQ SING N N 2 AJ4 CAJ CAM DOUB N N 3 AJ4 CAQ NAL SING N N 4 AJ4 CAA CAM SING N N 5 AJ4 CAM CAS SING N N 6 AJ4 NAL CAR SING N N 7 AJ4 CAS CAR DOUB Y N 8 AJ4 CAS CAI SING Y N 9 AJ4 CAR CAK SING Y N 10 AJ4 CAI CAH DOUB Y N 11 AJ4 CAK CAO DOUB Y N 12 AJ4 CAH CAO SING Y N 13 AJ4 CAO CAP SING N N 14 AJ4 FAC CAN SING N N 15 AJ4 CAP CAN DOUB Y N 16 AJ4 CAP CAG SING Y N 17 AJ4 CAN CAF SING Y N 18 AJ4 CAG CAE DOUB Y N 19 AJ4 CAF CAD DOUB Y N 20 AJ4 CAE CAD SING Y N 21 AJ4 CAA H1 SING N N 22 AJ4 CAA H2 SING N N 23 AJ4 CAA H3 SING N N 24 AJ4 CAJ H4 SING N N 25 AJ4 NAL H5 SING N N 26 AJ4 CAK H6 SING N N 27 AJ4 CAI H7 SING N N 28 AJ4 CAH H8 SING N N 29 AJ4 CAG H9 SING N N 30 AJ4 CAE H10 SING N N 31 AJ4 CAD H11 SING N N 32 AJ4 CAF H12 SING N N 33 # 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 AJ4 SMILES ACDLabs 12.01 "Fc3ccccc3c1ccc2c(c1)NC(=O)C=C2C" AJ4 InChI InChI 1.03 "InChI=1S/C16H12FNO/c1-10-8-16(19)18-15-9-11(6-7-12(10)15)13-4-2-3-5-14(13)17/h2-9H,1H3,(H,18,19)" AJ4 InChIKey InChI 1.03 PPOQMSJVMJCEAI-UHFFFAOYSA-N AJ4 SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccccc3F" AJ4 SMILES CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccccc3F" AJ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccccc3F" AJ4 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccccc3F" # 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 AJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one" AJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-(2-fluorophenyl)-4-methyl-1H-quinolin-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 AJ4 "Create component" 2013-01-29 PDBJ AJ4 "Initial release" 2013-06-26 RCSB #