data_BQ2 # _chem_comp.id BQ2 _chem_comp.name "1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-12 _chem_comp.pdbx_modified_date 2019-02-01 _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 191.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQ2 _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 6EPN _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 BQ2 N1 N1 N 0 1 N N N 184.515 120.404 280.525 -1.016 0.375 -0.521 N1 BQ2 1 BQ2 C4 C1 C 0 1 Y N N 184.453 119.733 278.119 1.240 -0.514 -0.338 C4 BQ2 2 BQ2 C5 C2 C 0 1 N N N 183.312 121.266 280.284 -0.467 1.726 -0.724 C5 BQ2 3 BQ2 C6 C3 C 0 1 Y N N 183.216 120.342 277.958 1.640 0.704 0.146 C6 BQ2 4 BQ2 C8 C4 C 0 1 N N N 182.389 120.694 279.190 0.723 1.896 0.219 C8 BQ2 5 BQ2 C13 C5 C 0 1 Y N N 184.749 119.715 275.722 3.423 -1.421 0.097 C13 BQ2 6 BQ2 C12 C6 C 0 1 Y N N 182.744 120.647 276.680 2.943 0.865 0.602 C12 BQ2 7 BQ2 C14 C7 C 0 1 Y N N 183.507 120.333 275.562 3.830 -0.191 0.578 C14 BQ2 8 BQ2 C11 C8 C 0 1 Y N N 185.221 119.416 277.000 2.135 -1.575 -0.355 C11 BQ2 9 BQ2 C3 C9 C 0 1 N N N 184.973 119.397 279.515 -0.153 -0.761 -0.861 C3 BQ2 10 BQ2 C2 C10 C 0 1 N N N 185.212 120.530 281.661 -2.260 0.190 -0.036 C2 BQ2 11 BQ2 O7 O1 O 0 1 N N N 186.192 119.808 281.873 -2.951 1.147 0.242 O7 BQ2 12 BQ2 C9 C11 C 0 1 N N N 184.795 121.575 282.696 -2.792 -1.206 0.160 C9 BQ2 13 BQ2 O10 O2 O 0 1 N N N 185.883 121.892 283.561 -4.122 -1.140 0.680 O10 BQ2 14 BQ2 H1 H1 H 0 1 N N N 183.650 122.266 279.974 -0.137 1.838 -1.757 H1 BQ2 15 BQ2 H2 H2 H 0 1 N N N 182.742 121.346 281.221 -1.228 2.472 -0.497 H2 BQ2 16 BQ2 H3 H3 H 0 1 N N N 181.631 121.445 278.921 1.277 2.792 -0.060 H3 BQ2 17 BQ2 H4 H4 H 0 1 N N N 181.891 119.789 279.568 0.357 2.005 1.240 H4 BQ2 18 BQ2 H5 H5 H 0 1 N N N 185.345 119.468 274.855 4.108 -2.255 0.078 H5 BQ2 19 BQ2 H6 H6 H 0 1 N N N 181.784 121.128 276.560 3.263 1.825 0.978 H6 BQ2 20 BQ2 H7 H7 H 0 1 N N N 183.141 120.566 274.573 4.841 -0.056 0.933 H7 BQ2 21 BQ2 H8 H8 H 0 1 N N N 186.182 118.939 277.122 1.811 -2.533 -0.733 H8 BQ2 22 BQ2 H9 H9 H 0 1 N N N 184.601 118.403 279.806 -0.554 -1.669 -0.412 H9 BQ2 23 BQ2 H10 H10 H 0 1 N N N 186.073 119.385 279.494 -0.118 -0.877 -1.944 H10 BQ2 24 BQ2 H11 H11 H 0 1 N N N 184.470 122.488 282.176 -2.802 -1.729 -0.797 H11 BQ2 25 BQ2 H12 H12 H 0 1 N N N 183.962 121.178 283.295 -2.154 -1.743 0.861 H12 BQ2 26 BQ2 H13 H13 H 0 1 N N N 186.598 121.286 283.406 -4.528 -2.005 0.831 H13 BQ2 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 BQ2 C14 C13 DOUB Y N 1 BQ2 C14 C12 SING Y N 2 BQ2 C13 C11 SING Y N 3 BQ2 C12 C6 DOUB Y N 4 BQ2 C11 C4 DOUB Y N 5 BQ2 C6 C4 SING Y N 6 BQ2 C6 C8 SING N N 7 BQ2 C4 C3 SING N N 8 BQ2 C8 C5 SING N N 9 BQ2 C3 N1 SING N N 10 BQ2 C5 N1 SING N N 11 BQ2 N1 C2 SING N N 12 BQ2 C2 O7 DOUB N N 13 BQ2 C2 C9 SING N N 14 BQ2 C9 O10 SING N N 15 BQ2 C5 H1 SING N N 16 BQ2 C5 H2 SING N N 17 BQ2 C8 H3 SING N N 18 BQ2 C8 H4 SING N N 19 BQ2 C13 H5 SING N N 20 BQ2 C12 H6 SING N N 21 BQ2 C14 H7 SING N N 22 BQ2 C11 H8 SING N N 23 BQ2 C3 H9 SING N N 24 BQ2 C3 H10 SING N N 25 BQ2 C9 H11 SING N N 26 BQ2 C9 H12 SING N N 27 BQ2 O10 H13 SING N N 28 # 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 BQ2 InChI InChI 1.03 "InChI=1S/C11H13NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12/h1-4,13H,5-8H2" BQ2 InChIKey InChI 1.03 GAWPDYDIDUAIGZ-UHFFFAOYSA-N BQ2 SMILES_CANONICAL CACTVS 3.385 "OCC(=O)N1CCc2ccccc2C1" BQ2 SMILES CACTVS 3.385 "OCC(=O)N1CCc2ccccc2C1" BQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN(C2)C(=O)CO" BQ2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CCN(C2)C(=O)CO" # 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 BQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQ2 "Create component" 2017-10-12 EBI BQ2 "Initial release" 2019-02-06 RCSB #