data_F2Z # _chem_comp.id F2Z _chem_comp.name "6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-22 _chem_comp.pdbx_modified_date 2018-06-01 _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 207.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2Z _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 6GKY _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 F2Z CAB C1 C 0 1 N N N 17.087 17.174 -19.915 2.507 2.972 0.053 CAB F2Z 1 F2Z OAJ O1 O 0 1 N N N 18.144 16.846 -19.000 2.716 1.559 0.081 OAJ F2Z 2 F2Z CAO C2 C 0 1 Y N N 19.122 17.794 -18.894 1.612 0.770 -0.004 CAO F2Z 3 F2Z CAE C3 C 0 1 Y N N 18.991 19.104 -19.344 0.357 1.340 -0.118 CAE F2Z 4 F2Z CAM C4 C 0 1 Y N N 20.050 19.997 -19.191 -0.772 0.540 -0.205 CAM F2Z 5 F2Z CAG C5 C 0 1 N N N 19.886 21.301 -19.654 -2.118 1.202 -0.324 CAG F2Z 6 F2Z CAK C6 C 0 1 N N N 20.601 22.211 -18.886 -3.216 0.271 0.091 CAK F2Z 7 F2Z OAC O2 O 0 1 N N N 20.192 23.364 -18.750 -4.283 0.744 0.421 OAC F2Z 8 F2Z NAH N1 N 0 1 N N N 21.799 21.831 -18.274 -3.070 -1.055 0.113 NAH F2Z 9 F2Z CAF C7 C 0 1 N N N 22.306 20.455 -18.433 -1.846 -1.735 -0.272 CAF F2Z 10 F2Z CAL C8 C 0 1 Y N N 21.240 19.578 -18.588 -0.647 -0.833 -0.179 CAL F2Z 11 F2Z CAD C9 C 0 1 Y N N 21.368 18.265 -18.141 0.609 -1.410 -0.065 CAD F2Z 12 F2Z CAN C10 C 0 1 Y N N 20.304 17.382 -18.289 1.739 -0.616 0.017 CAN F2Z 13 F2Z OAI O3 O 0 1 N N N 20.380 16.083 -17.881 2.969 -1.187 0.123 OAI F2Z 14 F2Z CAA C11 C 0 1 N N N 19.730 15.845 -16.630 3.022 -2.615 0.139 CAA F2Z 15 F2Z HAE H1 H 0 1 N N N 16.351 16.357 -19.934 2.021 3.249 -0.882 HAE F2Z 16 F2Z HAF H2 H 0 1 N N N 16.596 18.103 -19.590 1.875 3.263 0.891 HAF F2Z 17 F2Z HAD H3 H 0 1 N N N 17.505 17.314 -20.923 3.467 3.483 0.128 HAD F2Z 18 F2Z HAH H4 H 0 1 N N N 18.072 19.428 -19.810 0.255 2.416 -0.139 HAH F2Z 19 F2Z HAL H5 H 0 1 N N N 20.239 21.357 -20.694 -2.139 2.086 0.312 HAL F2Z 20 F2Z HAK H6 H 0 1 N N N 18.818 21.562 -19.614 -2.277 1.503 -1.360 HAK F2Z 21 F2Z HAM H7 H 0 1 N N N 22.313 22.493 -17.728 -3.823 -1.594 0.403 HAM F2Z 22 F2Z HAJ H8 H 0 1 N N N 22.885 20.173 -17.541 -1.696 -2.593 0.384 HAJ F2Z 23 F2Z HAI H9 H 0 1 N N N 22.953 20.404 -19.321 -1.944 -2.087 -1.299 HAI F2Z 24 F2Z HAG H10 H 0 1 N N N 22.288 17.935 -17.682 0.706 -2.485 -0.045 HAG F2Z 25 F2Z HAC H11 H 0 1 N N N 19.829 14.783 -16.361 4.059 -2.939 0.227 HAC F2Z 26 F2Z HAA H12 H 0 1 N N N 20.197 16.465 -15.851 2.450 -2.991 0.987 HAA F2Z 27 F2Z HAB H13 H 0 1 N N N 18.664 16.104 -16.716 2.597 -3.004 -0.787 HAB F2Z 28 # 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 F2Z CAB OAJ SING N N 1 F2Z CAG CAM SING N N 2 F2Z CAG CAK SING N N 3 F2Z CAE CAM DOUB Y N 4 F2Z CAE CAO SING Y N 5 F2Z CAM CAL SING Y N 6 F2Z OAJ CAO SING N N 7 F2Z CAO CAN DOUB Y N 8 F2Z CAK OAC DOUB N N 9 F2Z CAK NAH SING N N 10 F2Z CAL CAF SING N N 11 F2Z CAL CAD DOUB Y N 12 F2Z CAF NAH SING N N 13 F2Z CAN CAD SING Y N 14 F2Z CAN OAI SING N N 15 F2Z OAI CAA SING N N 16 F2Z CAB HAE SING N N 17 F2Z CAB HAF SING N N 18 F2Z CAB HAD SING N N 19 F2Z CAE HAH SING N N 20 F2Z CAG HAL SING N N 21 F2Z CAG HAK SING N N 22 F2Z NAH HAM SING N N 23 F2Z CAF HAJ SING N N 24 F2Z CAF HAI SING N N 25 F2Z CAD HAG SING N N 26 F2Z CAA HAC SING N N 27 F2Z CAA HAA SING N N 28 F2Z CAA HAB 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 F2Z InChI InChI 1.03 "InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13)" F2Z InChIKey InChI 1.03 FRBTVJSVXIIDIG-UHFFFAOYSA-N F2Z SMILES_CANONICAL CACTVS 3.385 "COc1cc2CNC(=O)Cc2cc1OC" F2Z SMILES CACTVS 3.385 "COc1cc2CNC(=O)Cc2cc1OC" F2Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)CNC(=O)C2" F2Z SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)CNC(=O)C2" # 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 F2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-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 F2Z "Create component" 2018-05-22 RCSB F2Z "Initial release" 2018-06-06 RCSB #