data_A2Z # _chem_comp.id A2Z _chem_comp.name "6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-29 _chem_comp.pdbx_modified_date 2012-01-06 _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 217.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2Z _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 3NHJ _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 A2Z C1 C1 C 0 1 Y N N 21.314 -15.530 -12.913 0.177 2.264 -0.012 C1 A2Z 1 A2Z N1 N1 N 0 1 N N N 22.779 -18.334 -15.075 -0.870 -1.273 -0.025 N1 A2Z 2 A2Z O1 O1 O 0 1 N N N 24.500 -13.995 -14.065 3.431 0.481 -0.096 O1 A2Z 3 A2Z C2 C2 C 0 1 Y N N 21.458 -16.766 -13.583 -0.640 1.127 -0.005 C2 A2Z 4 A2Z O2 O2 O 0 1 N N N 24.796 -16.014 -15.169 2.139 -1.378 -0.087 O2 A2Z 5 A2Z C3 C3 C 0 1 Y N N 22.634 -17.091 -14.423 -0.058 -0.156 -0.031 C3 A2Z 6 A2Z O3 O3 O 0 1 N N N 21.853 -20.432 -15.463 -2.896 -2.161 0.010 O3 A2Z 7 A2Z C4 C4 C 0 1 Y N N 23.612 -16.032 -14.502 1.328 -0.279 -0.060 C4 A2Z 8 A2Z C5 C5 C 0 1 Y N N 23.397 -14.776 -13.803 2.121 0.861 -0.066 C5 A2Z 9 A2Z C6 C6 C 0 1 Y N N 22.289 -14.525 -13.008 1.535 2.125 -0.042 C6 A2Z 10 A2Z C8 C8 C 0 1 N N N 21.759 -19.311 -14.907 -2.209 -1.153 0.006 C8 A2Z 11 A2Z C9 C9 C 0 1 N N N 20.626 -19.047 -14.145 -2.839 0.108 0.034 C9 A2Z 12 A2Z C10 C10 C 0 1 N N N 20.442 -17.823 -13.489 -2.097 1.244 0.029 C10 A2Z 13 A2Z C12 C12 C 0 1 N N N 25.457 -14.762 -14.839 3.441 -0.903 0.303 C12 A2Z 14 A2Z C15 C15 C 0 1 N N N 19.221 -17.570 -12.650 -2.760 2.597 0.059 C15 A2Z 15 A2Z C16 C16 C 0 1 N N N 23.977 -18.642 -15.889 -0.265 -2.606 -0.055 C16 A2Z 16 A2Z H1 H1 H 0 1 N N N 20.433 -15.355 -12.314 -0.266 3.248 0.002 H1 A2Z 17 A2Z H6 H6 H 0 1 N N N 22.180 -13.589 -12.480 2.161 3.005 -0.047 H6 A2Z 18 A2Z H9 H9 H 0 1 N N N 19.865 -19.808 -14.056 -3.917 0.170 0.059 H9 A2Z 19 A2Z H12 H12 H 0 1 N N N 25.739 -14.220 -15.754 4.222 -1.449 -0.224 H12 A2Z 20 A2Z H12A H12A H 0 0 N N N 26.369 -14.948 -14.253 3.572 -0.989 1.382 H12A A2Z 21 A2Z H15 H15 H 0 1 N N N 18.564 -18.451 -12.683 -2.943 2.934 -0.961 H15 A2Z 22 A2Z H15A H15A H 0 0 N N N 19.524 -17.378 -11.610 -3.707 2.525 0.593 H15A A2Z 23 A2Z H15B H15B H 0 0 N N N 18.682 -16.695 -13.042 -2.110 3.309 0.566 H15B A2Z 24 A2Z H16 H16 H 0 1 N N N 23.888 -19.657 -16.305 -0.091 -2.949 0.965 H16 A2Z 25 A2Z H16A H16A H 0 0 N N N 24.059 -17.915 -16.711 -0.936 -3.299 -0.562 H16A A2Z 26 A2Z H16B H16B H 0 0 N N N 24.875 -18.583 -15.256 0.684 -2.563 -0.590 H16B A2Z 27 # 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 A2Z C1 C2 DOUB Y N 1 A2Z C1 C6 SING Y N 2 A2Z N1 C3 SING N N 3 A2Z N1 C8 SING N N 4 A2Z N1 C16 SING N N 5 A2Z O1 C5 SING N N 6 A2Z O1 C12 SING N N 7 A2Z C2 C3 SING Y N 8 A2Z C2 C10 SING N N 9 A2Z O2 C4 SING N N 10 A2Z O2 C12 SING N N 11 A2Z C3 C4 DOUB Y N 12 A2Z O3 C8 DOUB N N 13 A2Z C4 C5 SING Y N 14 A2Z C5 C6 DOUB Y N 15 A2Z C8 C9 SING N N 16 A2Z C9 C10 DOUB N N 17 A2Z C10 C15 SING N N 18 A2Z C1 H1 SING N N 19 A2Z C6 H6 SING N N 20 A2Z C9 H9 SING N N 21 A2Z C12 H12 SING N N 22 A2Z C12 H12A SING N N 23 A2Z C15 H15 SING N N 24 A2Z C15 H15A SING N N 25 A2Z C15 H15B SING N N 26 A2Z C16 H16 SING N N 27 A2Z C16 H16A SING N N 28 A2Z C16 H16B SING N N 29 # 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 A2Z SMILES ACDLabs 12.01 "O=C1C=C(c3c(N1C)c2OCOc2cc3)C" A2Z SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)C=C(C)c2ccc3OCOc3c12" A2Z SMILES CACTVS 3.370 "CN1C(=O)C=C(C)c2ccc3OCOc3c12" A2Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)N(c2c1ccc3c2OCO3)C" A2Z SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)N(c2c1ccc3c2OCO3)C" A2Z InChI InChI 1.03 "InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3" A2Z InChIKey InChI 1.03 FEMZVADPTYXZIF-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 A2Z "SYSTEMATIC NAME" ACDLabs 12.01 "6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one" A2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6,9-dimethyl-[1,3]dioxolo[4,5-h]quinolin-8-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 A2Z "Create component" 2010-06-29 RCSB A2Z "Modify aromatic_flag" 2011-06-04 RCSB A2Z "Modify descriptor" 2011-06-04 RCSB #