data_8RP # _chem_comp.id 8RP _chem_comp.name "1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 235.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8RP _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 5POL _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 8RP N1 N1 N 0 1 N N N -7.848 10.547 0.423 -2.612 0.017 -0.356 N1 8RP 1 8RP C4 C1 C 0 1 N N N -8.088 12.961 0.334 -1.139 1.941 -0.231 C4 8RP 2 8RP C5 C2 C 0 1 Y N N -6.808 12.991 -0.464 -0.018 0.937 -0.170 C5 8RP 3 8RP C6 C3 C 0 1 Y N N -6.293 14.221 -0.892 1.268 1.422 0.043 C6 8RP 4 8RP C7 C4 C 0 1 Y N N -5.128 14.277 -1.629 2.343 0.557 0.117 C7 8RP 5 8RP C8 C5 C 0 1 Y N N -4.437 13.095 -1.946 2.137 -0.812 -0.021 C8 8RP 6 8RP C10 C6 C 0 1 Y N N -6.127 11.822 -0.776 -0.218 -0.412 -0.310 C10 8RP 7 8RP C13 C7 C 0 1 N N N -5.205 16.687 -1.658 3.731 2.459 0.455 C13 8RP 8 8RP C1 C8 C 0 1 N N N -7.069 8.522 1.571 -4.024 -1.653 0.799 C1 8RP 9 8RP C2 C9 C 0 1 N N N -8.091 9.597 1.353 -3.739 -0.248 0.333 C2 8RP 10 8RP C3 C10 C 0 1 N N N -8.794 11.633 0.165 -2.361 1.349 -0.932 C3 8RP 11 8RP C9 C11 C 0 1 Y N N -4.941 11.888 -1.516 0.858 -1.291 -0.234 C9 8RP 12 8RP C11 C12 C 0 1 N N N -6.611 10.459 -0.349 -1.582 -1.007 -0.558 C11 8RP 13 8RP O1 O1 O 0 1 N N N -3.271 13.152 -2.665 3.187 -1.673 0.054 O1 8RP 14 8RP C12 C13 C 0 1 N N N -2.514 11.968 -2.895 2.897 -3.064 -0.097 C12 8RP 15 8RP O2 O2 O 0 1 N N N -4.597 15.465 -2.058 3.597 1.042 0.323 O2 8RP 16 8RP O3 O3 O 0 1 N N N -9.131 9.623 2.003 -4.525 0.643 0.577 O3 8RP 17 8RP H1 H1 H 0 1 N N N -7.854 13.112 1.398 -1.414 2.233 0.783 H1 8RP 18 8RP H2 H2 H 0 1 N N N -8.749 13.768 -0.014 -0.803 2.821 -0.779 H2 8RP 19 8RP H3 H3 H 0 1 N N N -6.813 15.134 -0.643 1.427 2.485 0.150 H3 8RP 20 8RP H4 H4 H 0 1 N N N -4.651 17.532 -2.092 4.779 2.711 0.615 H4 8RP 21 8RP H5 H5 H 0 1 N N N -6.246 16.711 -2.012 3.376 2.943 -0.455 H5 8RP 22 8RP H6 H6 H 0 1 N N N -5.189 16.763 -0.561 3.141 2.803 1.304 H6 8RP 23 8RP H7 H7 H 0 1 N N N -7.419 7.836 2.357 -3.263 -2.327 0.406 H7 8RP 24 8RP H8 H8 H 0 1 N N N -6.920 7.962 0.636 -4.010 -1.684 1.889 H8 8RP 25 8RP H9 H9 H 0 1 N N N -6.117 8.978 1.880 -5.005 -1.963 0.440 H9 8RP 26 8RP H10 H10 H 0 1 N N N -9.631 11.568 0.876 -2.166 1.259 -2.000 H10 8RP 27 8RP H11 H11 H 0 1 N N N -9.179 11.549 -0.862 -3.227 1.991 -0.767 H11 8RP 28 8RP H12 H12 H 0 1 N N N -4.412 10.977 -1.754 0.695 -2.353 -0.341 H12 8RP 29 8RP H13 H13 H 0 1 N N N -6.792 9.847 -1.245 -1.749 -1.832 0.135 H13 8RP 30 8RP H14 H14 H 0 1 N N N -5.837 9.983 0.270 -1.635 -1.378 -1.582 H14 8RP 31 8RP H15 H15 H 0 1 N N N -1.619 12.213 -3.486 2.205 -3.378 0.684 H15 8RP 32 8RP H16 H16 H 0 1 N N N -2.209 11.535 -1.931 2.445 -3.237 -1.074 H16 8RP 33 8RP H17 H17 H 0 1 N N N -3.129 11.241 -3.446 3.820 -3.639 -0.016 H17 8RP 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 8RP C12 O1 SING N N 1 8RP O1 C8 SING N N 2 8RP O2 C13 SING N N 3 8RP O2 C7 SING N N 4 8RP C8 C7 DOUB Y N 5 8RP C8 C9 SING Y N 6 8RP C7 C6 SING Y N 7 8RP C9 C10 DOUB Y N 8 8RP C6 C5 DOUB Y N 9 8RP C10 C5 SING Y N 10 8RP C10 C11 SING N N 11 8RP C5 C4 SING N N 12 8RP C11 N1 SING N N 13 8RP C3 C4 SING N N 14 8RP C3 N1 SING N N 15 8RP N1 C2 SING N N 16 8RP C2 C1 SING N N 17 8RP C2 O3 DOUB N N 18 8RP C4 H1 SING N N 19 8RP C4 H2 SING N N 20 8RP C6 H3 SING N N 21 8RP C13 H4 SING N N 22 8RP C13 H5 SING N N 23 8RP C13 H6 SING N N 24 8RP C1 H7 SING N N 25 8RP C1 H8 SING N N 26 8RP C1 H9 SING N N 27 8RP C3 H10 SING N N 28 8RP C3 H11 SING N N 29 8RP C9 H12 SING N N 30 8RP C11 H13 SING N N 31 8RP C11 H14 SING N N 32 8RP C12 H15 SING N N 33 8RP C12 H16 SING N N 34 8RP C12 H17 SING N N 35 # 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 8RP SMILES ACDLabs 12.01 "N2(C(C)=O)CCc1cc(c(cc1C2)OC)OC" 8RP InChI InChI 1.03 "InChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3" 8RP InChIKey InChI 1.03 OZIRLMGKOFMCJS-UHFFFAOYSA-N 8RP SMILES_CANONICAL CACTVS 3.385 "COc1cc2CCN(Cc2cc1OC)C(C)=O" 8RP SMILES CACTVS 3.385 "COc1cc2CCN(Cc2cc1OC)C(C)=O" 8RP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2cc(c(cc2C1)OC)OC" 8RP SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2cc(c(cc2C1)OC)OC" # 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 8RP "SYSTEMATIC NAME" ACDLabs 12.01 "1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one" 8RP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)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 8RP "Create component" 2017-03-03 RCSB 8RP "Initial release" 2017-03-15 RCSB #