data_AH6 # _chem_comp.id AH6 _chem_comp.name "6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde" _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 2018-11-01 _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 235.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AH6 _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 6IMI _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 AH6 C4 C1 C 0 1 Y N N 25.012 -3.988 25.171 0.000 1.464 -0.220 C4 AH6 1 AH6 C5 C2 C 0 1 Y N N 24.489 -2.970 25.977 0.915 0.420 -0.269 C5 AH6 2 AH6 C6 C3 C 0 1 Y N N 23.738 -1.951 25.408 0.477 -0.883 -0.176 C6 AH6 3 AH6 C11 C4 C 0 1 N N N 22.745 -2.358 19.889 -5.022 -1.847 0.393 C11 AH6 4 AH6 C7 C5 C 0 1 N N N 24.771 -3.021 27.457 2.372 0.771 -0.433 C7 AH6 5 AH6 C8 C6 C 0 1 N N N 23.079 -1.239 27.711 2.755 -1.678 -0.825 C8 AH6 6 AH6 C9 C7 C 0 1 N N N 23.157 -0.845 26.251 1.413 -2.063 -0.205 C9 AH6 7 AH6 C10 C8 C 0 1 N N N 23.029 -1.988 21.312 -3.503 -1.747 0.243 C10 AH6 8 AH6 C12 C9 C 0 1 N N N 26.185 -5.890 23.436 -1.709 3.559 -0.125 C12 AH6 9 AH6 C13 C10 C 0 1 N N N 25.158 -1.161 29.034 4.314 -0.363 0.549 C13 AH6 10 AH6 N1 N1 N 0 1 N N N 24.372 -1.775 28.127 3.197 -0.419 -0.203 N1 AH6 11 AH6 C3 C11 C 0 1 Y N N 24.793 -3.994 23.807 -1.351 1.208 -0.076 C3 AH6 12 AH6 C1 C12 C 0 1 Y N N 23.520 -1.963 24.028 -0.882 -1.144 -0.044 C1 AH6 13 AH6 C2 C13 C 0 1 Y N N 24.031 -2.962 23.232 -1.795 -0.107 0.016 C2 AH6 14 AH6 O1 O1 O 0 1 N N N 23.832 -3.030 21.887 -3.122 -0.373 0.154 O1 AH6 15 AH6 O2 O2 O 0 1 N N N 25.256 -4.938 22.931 -2.240 2.236 -0.024 O2 AH6 16 AH6 O3 O3 O 0 1 N N N 26.267 -1.541 29.366 4.656 0.687 1.050 O3 AH6 17 AH6 H1 H1 H 0 1 N N N 25.594 -4.779 25.621 0.348 2.484 -0.290 H1 AH6 18 AH6 H2 H2 H 0 1 N N N 22.129 -1.575 19.422 -5.312 -2.895 0.461 H2 AH6 19 AH6 H3 H3 H 0 1 N N N 23.693 -2.456 19.339 -5.332 -1.325 1.298 H3 AH6 20 AH6 H4 H4 H 0 1 N N N 22.204 -3.315 19.860 -5.503 -1.392 -0.472 H4 AH6 21 AH6 H5 H5 H 0 1 N N N 24.211 -3.859 27.898 2.544 1.141 -1.444 H5 AH6 22 AH6 H6 H6 H 0 1 N N N 25.849 -3.179 27.610 2.642 1.545 0.286 H6 AH6 23 AH6 H7 H7 H 0 1 N N N 22.833 -0.356 28.319 3.488 -2.462 -0.633 H7 AH6 24 AH6 H8 H8 H 0 1 N N N 22.301 -2.005 27.845 2.639 -1.538 -1.900 H8 AH6 25 AH6 H9 H9 H 0 1 N N N 23.792 0.048 26.156 1.576 -2.415 0.814 H9 AH6 26 AH6 H10 H10 H 0 1 N N N 22.144 -0.615 25.889 0.962 -2.863 -0.792 H10 AH6 27 AH6 H11 H11 H 0 1 N N N 23.574 -1.033 21.348 -3.021 -2.203 1.108 H11 AH6 28 AH6 H12 H12 H 0 1 N N N 22.085 -1.893 21.869 -3.192 -2.269 -0.662 H12 AH6 29 AH6 H13 H13 H 0 1 N N N 26.473 -6.584 22.633 -1.012 3.734 0.694 H13 AH6 30 AH6 H14 H14 H 0 1 N N N 27.079 -5.368 23.807 -1.188 3.670 -1.076 H14 AH6 31 AH6 H15 H15 H 0 1 N N N 25.721 -6.454 24.259 -2.523 4.282 -0.070 H15 AH6 32 AH6 H16 H16 H 0 1 N N N 24.776 -0.265 29.501 4.905 -1.254 0.705 H16 AH6 33 AH6 H17 H17 H 0 1 N N N 22.939 -1.172 23.577 -1.227 -2.165 0.022 H17 AH6 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 AH6 C11 C10 SING N N 1 AH6 C10 O1 SING N N 2 AH6 O1 C2 SING N N 3 AH6 O2 C12 SING N N 4 AH6 O2 C3 SING N N 5 AH6 C2 C3 DOUB Y N 6 AH6 C2 C1 SING Y N 7 AH6 C3 C4 SING Y N 8 AH6 C1 C6 DOUB Y N 9 AH6 C4 C5 DOUB Y N 10 AH6 C6 C5 SING Y N 11 AH6 C6 C9 SING N N 12 AH6 C5 C7 SING N N 13 AH6 C9 C8 SING N N 14 AH6 C7 N1 SING N N 15 AH6 C8 N1 SING N N 16 AH6 N1 C13 SING N N 17 AH6 C13 O3 DOUB N N 18 AH6 C4 H1 SING N N 19 AH6 C11 H2 SING N N 20 AH6 C11 H3 SING N N 21 AH6 C11 H4 SING N N 22 AH6 C7 H5 SING N N 23 AH6 C7 H6 SING N N 24 AH6 C8 H7 SING N N 25 AH6 C8 H8 SING N N 26 AH6 C9 H9 SING N N 27 AH6 C9 H10 SING N N 28 AH6 C10 H11 SING N N 29 AH6 C10 H12 SING N N 30 AH6 C12 H13 SING N N 31 AH6 C12 H14 SING N N 32 AH6 C12 H15 SING N N 33 AH6 C13 H16 SING N N 34 AH6 C1 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 AH6 SMILES ACDLabs 12.01 "c2c1CN(CCc1cc(c2OC)OCC)C=O" AH6 InChI InChI 1.03 "InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3" AH6 InChIKey InChI 1.03 ARDPDBIUWVOVEW-UHFFFAOYSA-N AH6 SMILES_CANONICAL CACTVS 3.385 "CCOc1cc2CCN(Cc2cc1OC)C=O" AH6 SMILES CACTVS 3.385 "CCOc1cc2CCN(Cc2cc1OC)C=O" AH6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1cc2c(cc1OC)CN(CC2)C=O" AH6 SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1cc2c(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 AH6 "SYSTEMATIC NAME" ACDLabs 12.01 "6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde" AH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-ethoxy-7-methoxy-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 AH6 "Create component" 2018-11-01 PDBJ AH6 "Initial release" 2019-10-23 RCSB ##