data_AH9 # _chem_comp.id AH9 _chem_comp.name "6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-02 _chem_comp.pdbx_modified_date 2019-10-18 _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 221.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AH9 _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 6IMB _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 AH9 C4 C1 C 0 1 Y N N 25.039 -3.777 24.745 0.520 1.278 0.226 C4 AH9 1 AH9 C5 C2 C 0 1 Y N N 24.326 -2.832 25.491 -0.534 0.376 0.266 C5 AH9 2 AH9 C6 C3 C 0 1 Y N N 23.451 -1.960 24.853 -0.292 -0.973 0.125 C6 AH9 3 AH9 C11 C4 C 0 1 N N N 26.430 -5.649 23.165 2.513 3.107 0.152 C11 AH9 4 AH9 C7 C5 C 0 1 N N N 24.533 -2.783 26.982 -1.922 0.928 0.477 C7 AH9 5 AH9 C8 C6 C 0 1 N N N 22.665 -1.196 27.107 -2.648 -1.452 0.804 C8 AH9 6 AH9 C9 C7 C 0 1 N N N 22.652 -0.933 25.616 -1.388 -2.006 0.141 C9 AH9 7 AH9 C10 C8 C 0 1 N N N 23.015 -2.235 20.684 3.511 -2.388 -0.417 C10 AH9 8 AH9 C12 C9 C 0 1 N N N 24.781 -0.669 28.249 -4.027 0.119 -0.492 C12 AH9 9 AH9 N1 N1 N 0 1 N N N 24.033 -1.510 27.508 -2.915 -0.123 0.230 N1 AH9 10 AH9 C3 C10 C 0 1 Y N N 24.883 -3.854 23.376 1.817 0.835 0.042 C3 AH9 11 AH9 C1 C11 C 0 1 Y N N 23.302 -2.047 23.467 1.012 -1.422 -0.049 C1 AH9 12 AH9 C2 C12 C 0 1 Y N N 23.999 -2.973 22.727 2.064 -0.527 -0.100 C2 AH9 13 AH9 O1 O1 O 0 1 N N N 23.902 -3.120 21.369 3.335 -0.976 -0.278 O1 AH9 14 AH9 O2 O2 O 0 1 N N N 25.531 -4.731 22.551 2.845 1.725 -0.001 O2 AH9 15 AH9 O3 O3 O 0 1 N N N 24.452 0.466 28.544 -4.223 1.223 -0.953 O3 AH9 16 AH9 H1 H1 H 0 1 N N N 25.718 -4.452 25.245 0.326 2.335 0.335 H1 AH9 17 AH9 H2 H2 H 0 1 N N N 26.881 -6.292 22.395 3.422 3.706 0.099 H2 AH9 18 AH9 H3 H3 H 0 1 N N N 27.222 -5.092 23.687 1.833 3.407 -0.644 H3 AH9 19 AH9 H4 H4 H 0 1 N N N 25.882 -6.271 23.888 2.033 3.260 1.119 H4 AH9 20 AH9 H5 H5 H 0 1 N N N 23.988 -3.613 27.454 -2.019 1.286 1.502 H5 AH9 21 AH9 H6 H6 H 0 1 N N N 25.606 -2.875 27.205 -2.091 1.756 -0.212 H6 AH9 22 AH9 H7 H7 H 0 1 N N N 22.316 -0.302 27.645 -3.490 -2.115 0.607 H7 AH9 23 AH9 H8 H8 H 0 1 N N N 22.005 -2.045 27.340 -2.491 -1.365 1.880 H8 AH9 24 AH9 H9 H9 H 0 1 N N N 23.081 0.062 25.427 -1.621 -2.297 -0.883 H9 AH9 25 AH9 H10 H10 H 0 1 N N N 21.611 -0.957 25.260 -1.047 -2.881 0.693 H10 AH9 26 AH9 H11 H11 H 0 1 N N N 23.032 -2.459 19.607 3.146 -2.889 0.480 H11 AH9 27 AH9 H12 H12 H 0 1 N N N 21.994 -2.368 21.070 2.952 -2.740 -1.283 H12 AH9 28 AH9 H13 H13 H 0 1 N N N 23.336 -1.196 20.847 4.569 -2.610 -0.552 H13 AH9 29 AH9 H14 H14 H 0 1 N N N 25.736 -1.025 28.605 -4.744 -0.672 -0.660 H14 AH9 30 AH9 H15 H15 H 0 1 N N N 22.624 -1.372 22.965 1.204 -2.480 -0.153 H15 AH9 31 # # 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 AH9 C10 O1 SING N N 1 AH9 O1 C2 SING N N 2 AH9 O2 C11 SING N N 3 AH9 O2 C3 SING N N 4 AH9 C2 C3 DOUB Y N 5 AH9 C2 C1 SING Y N 6 AH9 C3 C4 SING Y N 7 AH9 C1 C6 DOUB Y N 8 AH9 C4 C5 DOUB Y N 9 AH9 C6 C5 SING Y N 10 AH9 C6 C9 SING N N 11 AH9 C5 C7 SING N N 12 AH9 C9 C8 SING N N 13 AH9 C7 N1 SING N N 14 AH9 C8 N1 SING N N 15 AH9 N1 C12 SING N N 16 AH9 C12 O3 DOUB N N 17 AH9 C4 H1 SING N N 18 AH9 C11 H2 SING N N 19 AH9 C11 H3 SING N N 20 AH9 C11 H4 SING N N 21 AH9 C7 H5 SING N N 22 AH9 C7 H6 SING N N 23 AH9 C8 H7 SING N N 24 AH9 C8 H8 SING N N 25 AH9 C9 H9 SING N N 26 AH9 C9 H10 SING N N 27 AH9 C10 H11 SING N N 28 AH9 C10 H12 SING N N 29 AH9 C10 H13 SING N N 30 AH9 C12 H14 SING N N 31 AH9 C1 H15 SING N N 32 # # 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 AH9 SMILES ACDLabs 12.01 "c2c1CN(CCc1cc(c2OC)OC)C=O" AH9 InChI InChI 1.03 "InChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3" AH9 InChIKey InChI 1.03 ARFLPTKBAXCEKC-UHFFFAOYSA-N AH9 SMILES_CANONICAL CACTVS 3.385 "COc1cc2CCN(Cc2cc1OC)C=O" AH9 SMILES CACTVS 3.385 "COc1cc2CCN(Cc2cc1OC)C=O" AH9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)CN(CC2)C=O" AH9 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OC)CN(CC2)C=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 AH9 "SYSTEMATIC NAME" ACDLabs 12.01 "6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde" AH9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinoline-2-carbaldehyde" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AH9 "Create component" 2018-11-02 PDBJ AH9 "Initial release" 2019-10-23 RCSB ##