data_AJ8 # _chem_comp.id AJ8 _chem_comp.name "3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-22 _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 313.735 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJ8 _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 4J3M _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 AJ8 C4 C4 C 0 1 N N N -7.409 42.192 -14.739 4.567 1.186 -0.687 C4 AJ8 1 AJ8 C8 C8 C 0 1 Y N N -7.610 42.852 -17.007 2.401 0.291 -0.330 C8 AJ8 2 AJ8 C10 C10 C 0 1 Y N N -7.744 43.462 -19.320 0.209 -0.625 0.025 C10 AJ8 3 AJ8 C13 C13 C 0 1 Y N N -6.750 44.400 -22.809 -3.389 -1.393 -0.730 C13 AJ8 4 AJ8 C15 C15 C 0 1 N N N -6.688 43.039 -24.908 -5.491 -0.125 -0.317 C15 AJ8 5 AJ8 C21 C21 C 0 1 Y N N -8.677 44.525 -18.992 0.775 -1.796 0.542 C21 AJ8 6 AJ8 C22 C22 C 0 1 Y N N -9.036 44.718 -17.696 2.129 -1.929 0.628 C22 AJ8 7 AJ8 C1 C1 C 0 1 N N N -9.960 45.115 -14.820 5.061 -2.258 0.819 C1 AJ8 8 AJ8 C2 C2 C 0 1 N N N -8.923 44.021 -15.266 4.418 -1.010 0.269 C2 AJ8 9 AJ8 C3 C3 C 0 1 N N N -8.347 43.213 -14.330 5.178 0.023 -0.173 C3 AJ8 10 AJ8 O5 O5 O 0 1 N N N -6.839 41.461 -13.919 5.268 2.102 -1.080 O5 AJ8 11 AJ8 N6 N6 N 0 1 N N N -7.107 42.030 -16.019 3.230 1.308 -0.759 N6 AJ8 12 AJ8 C9 C9 C 0 1 Y N N -7.221 42.633 -18.346 1.021 0.417 -0.410 C9 AJ8 13 AJ8 C11 C11 C 0 1 Y N N -7.418 43.321 -20.771 -1.265 -0.496 -0.062 C11 AJ8 14 AJ8 C12 C12 C 0 1 Y N N -7.001 44.487 -21.443 -2.020 -1.512 -0.648 C12 AJ8 15 AJ8 C14 C14 C 0 1 Y N N -6.948 43.158 -23.463 -4.023 -0.252 -0.230 C14 AJ8 16 AJ8 O16 O16 O 0 1 N N N -6.082 43.787 -25.579 -6.102 0.975 0.166 O16 AJ8 17 AJ8 O17 O17 O 0 1 N N N -7.187 42.064 -25.598 -6.149 -1.012 -0.823 O17 AJ8 18 AJ8 C18 C18 C 0 1 Y N N -7.372 41.984 -22.808 -3.266 0.768 0.353 C18 AJ8 19 AJ8 C19 C19 C 0 1 Y N N -7.596 42.076 -21.452 -1.896 0.648 0.433 C19 AJ8 20 AJ8 CL CL CL 0 0 N N N -8.148 40.621 -20.676 -0.954 1.914 1.157 CL AJ8 21 AJ8 C23 C23 C 0 1 Y N N -8.537 43.878 -16.672 2.962 -0.891 0.191 C23 AJ8 22 AJ8 H1 H1 H 0 1 N N N -6.410 45.264 -23.361 -3.974 -2.179 -1.184 H1 AJ8 23 AJ8 H2 H2 H 0 1 N N N -9.081 45.156 -19.770 0.135 -2.599 0.877 H2 AJ8 24 AJ8 H3 H3 H 0 1 N N N -9.711 45.523 -17.444 2.559 -2.835 1.028 H3 AJ8 25 AJ8 H4 H4 H 0 1 N N N -10.111 45.056 -13.732 6.145 -2.154 0.785 H4 AJ8 26 AJ8 H5 H5 H 0 1 N N N -9.577 46.112 -15.084 4.743 -2.405 1.851 H5 AJ8 27 AJ8 H6 H6 H 0 1 N N N -10.918 44.943 -15.333 4.759 -3.116 0.219 H6 AJ8 28 AJ8 H7 H7 H 0 1 N N N -8.591 43.336 -13.285 6.255 -0.045 -0.132 H7 AJ8 29 AJ8 H8 H8 H 0 1 N N N -6.492 41.285 -16.279 2.842 2.121 -1.117 H8 AJ8 30 AJ8 H9 H9 H 0 1 N N N -6.534 41.840 -18.602 0.580 1.319 -0.808 H9 AJ8 31 AJ8 H10 H10 H 0 1 N N N -6.880 45.421 -20.914 -1.531 -2.392 -1.039 H10 AJ8 32 AJ8 H11 H11 H 0 1 N N N -6.104 43.492 -26.482 -7.065 1.013 0.086 H11 AJ8 33 AJ8 H12 H12 H 0 1 N N N -7.514 41.057 -23.344 -3.755 1.650 0.739 H12 AJ8 34 # 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 AJ8 O17 C15 DOUB N N 1 AJ8 O16 C15 SING N N 2 AJ8 C15 C14 SING N N 3 AJ8 C14 C13 DOUB Y N 4 AJ8 C14 C18 SING Y N 5 AJ8 C13 C12 SING Y N 6 AJ8 C18 C19 DOUB Y N 7 AJ8 C19 C11 SING Y N 8 AJ8 C19 CL SING N N 9 AJ8 C12 C11 DOUB Y N 10 AJ8 C11 C10 SING N N 11 AJ8 C10 C21 DOUB Y N 12 AJ8 C10 C9 SING Y N 13 AJ8 C21 C22 SING Y N 14 AJ8 C9 C8 DOUB Y N 15 AJ8 C22 C23 DOUB Y N 16 AJ8 C8 C23 SING Y N 17 AJ8 C8 N6 SING N N 18 AJ8 C23 C2 SING N N 19 AJ8 N6 C4 SING N N 20 AJ8 C2 C1 SING N N 21 AJ8 C2 C3 DOUB N N 22 AJ8 C4 C3 SING N N 23 AJ8 C4 O5 DOUB N N 24 AJ8 C13 H1 SING N N 25 AJ8 C21 H2 SING N N 26 AJ8 C22 H3 SING N N 27 AJ8 C1 H4 SING N N 28 AJ8 C1 H5 SING N N 29 AJ8 C1 H6 SING N N 30 AJ8 C3 H7 SING N N 31 AJ8 N6 H8 SING N N 32 AJ8 C9 H9 SING N N 33 AJ8 C12 H10 SING N N 34 AJ8 O16 H11 SING N N 35 AJ8 C18 H12 SING N N 36 # 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 AJ8 SMILES ACDLabs 12.01 "O=C(O)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3" AJ8 InChI InChI 1.03 "InChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22)" AJ8 InChIKey InChI 1.03 PGFIIDLKOWRJOX-UHFFFAOYSA-N AJ8 SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(O)=O" AJ8 SMILES CACTVS 3.370 "CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(O)=O" AJ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)O" AJ8 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)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 AJ8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid" AJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-chloranyl-4-(4-methyl-2-oxidanylidene-1H-quinolin-7-yl)benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AJ8 "Create component" 2013-02-22 PDBJ AJ8 "Initial release" 2013-06-26 RCSB #