data_A1ETU # _chem_comp.id A1ETU _chem_comp.name "2-[3,5-bis(chloranyl)pyridin-4-yl]-1-(2-chloranyl-8-methoxy-quinolin-5-yl)ethanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl3 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-07-17 _chem_comp.pdbx_modified_date 2026-05-22 _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 381.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1ETU _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 9VVE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBC _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1ETU N1 N1 N 0 1 Y N N N N N -30.771 -17.609 -4.413 -4.068 -0.389 0.055 N1 A1ETU 1 A1ETU C4 C1 C 0 1 Y N N N N N -29.136 -18.253 -6.078 -1.700 -0.167 0.044 C4 A1ETU 2 A1ETU C5 C2 C 0 1 Y N N N N N -28.400 -19.298 -6.668 -0.530 0.707 -0.053 C5 A1ETU 3 A1ETU C6 C3 C 0 1 Y N N N N N -28.576 -20.583 -6.199 -0.728 2.077 -0.217 C6 A1ETU 4 A1ETU C7 C4 C 0 1 Y N N N N N -30.651 -16.358 -4.810 -3.952 -1.687 0.209 C7 A1ETU 5 A1ETU C8 C5 C 0 1 Y N N N N N -29.817 -15.966 -5.813 -2.706 -2.306 0.291 C8 A1ETU 6 A1ETU C10 C6 C 0 1 N N N N N N -27.404 -19.055 -7.822 0.822 0.153 0.022 C10 A1ETU 7 A1ETU C13 C7 C 0 1 Y N N N N N -24.280 -18.626 -8.325 3.912 0.100 1.154 C13 A1ETU 8 A1ETU C15 C8 C 0 1 Y N N N N N -24.993 -19.837 -10.275 3.839 -0.394 -1.176 C15 A1ETU 9 A1ETU C17 C9 C 0 1 Y N N N N N -23.245 -18.120 -8.960 5.068 -0.656 1.237 C17 A1ETU 10 A1ETU C1 C10 C 0 1 Y N N N N N -29.447 -20.868 -5.177 -2.007 2.600 -0.287 C1 A1ETU 11 A1ETU C11 C11 C 0 1 N N N N N N -26.425 -20.142 -8.272 2.015 1.044 -0.205 C11 A1ETU 12 A1ETU C12 C12 C 0 1 Y N N N N N -25.229 -19.549 -9.034 3.280 0.235 -0.073 C12 A1ETU 13 A1ETU C14 C13 C 0 1 N N N N N N -31.526 -21.417 -3.336 -4.423 3.769 -0.439 C14 A1ETU 14 A1ETU C16 C14 C 0 1 Y N N N N N -23.783 -19.241 -10.989 4.999 -1.129 -1.016 C16 A1ETU 15 A1ETU C2 C15 C 0 1 Y N N N N N -30.184 -19.868 -4.579 -3.124 1.797 -0.199 C2 A1ETU 16 A1ETU C3 C16 C 0 1 Y N N N N N -30.039 -18.559 -5.018 -2.993 0.399 -0.031 C3 A1ETU 17 A1ETU C9 C17 C 0 1 Y N N N N N -29.064 -16.917 -6.443 -1.566 -1.553 0.209 C9 A1ETU 18 A1ETU N2 N2 N 0 1 Y N N N N N -22.987 -18.452 -10.378 5.571 -1.239 0.167 N2 A1ETU 19 A1ETU O1 O1 O 0 1 N N N N N N -31.089 -20.102 -3.528 -4.358 2.352 -0.271 O1 A1ETU 20 A1ETU O2 O2 O 0 1 N N N N N N -27.376 -18.023 -8.400 0.982 -1.025 0.267 O2 A1ETU 21 A1ETU CL1 CL1 CL 0 0 N N N N N N -31.633 -15.120 -3.978 -5.387 -2.657 0.314 CL1 A1ETU 22 A1ETU CL2 CL2 CL 0 0 N N N N N N -24.504 -18.161 -6.613 3.258 0.865 2.569 CL2 A1ETU 23 A1ETU CL3 CL3 CL 0 0 N N N N N N -26.026 -20.922 -11.251 3.091 -0.261 -2.737 CL3 A1ETU 24 A1ETU H2 H1 H 0 1 N N N N N N -28.013 -21.388 -6.648 0.125 2.736 -0.290 H2 A1ETU 25 A1ETU H3 H2 H 0 1 N N N N N N -29.752 -14.928 -6.104 -2.640 -3.376 0.419 H3 A1ETU 26 A1ETU H11 H3 H 0 1 N N N N N N -22.574 -17.453 -8.439 5.564 -0.769 2.190 H11 A1ETU 27 A1ETU H1 H4 H 0 1 N N N N N N -29.556 -21.887 -4.837 -2.134 3.665 -0.413 H1 A1ETU 28 A1ETU H5 H5 H 0 1 N N N N N N -26.953 -20.847 -8.931 1.962 1.475 -1.205 H5 A1ETU 29 A1ETU H6 H6 H 0 1 N N N N N N -26.053 -20.676 -7.385 2.017 1.844 0.535 H6 A1ETU 30 A1ETU H8 H7 H 0 1 N N N N N N -32.224 -21.452 -2.487 -3.932 4.258 0.403 H8 A1ETU 31 A1ETU H7 H8 H 0 1 N N N N N N -32.036 -21.770 -4.244 -3.921 4.049 -1.365 H7 A1ETU 32 A1ETU H9 H9 H 0 1 N N N N N N -30.661 -22.064 -3.126 -5.466 4.083 -0.482 H9 A1ETU 33 A1ETU H10 H10 H 0 1 N N N N N N -23.598 -19.490 -12.024 5.441 -1.622 -1.870 H10 A1ETU 34 A1ETU H4 H11 H 0 1 N N N N N N -28.399 -16.622 -7.241 -0.591 -2.014 0.271 H4 A1ETU 35 # 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 A1ETU CL3 C15 SING N N 1 A1ETU C16 N2 DOUB Y N 2 A1ETU C16 C15 SING Y N 3 A1ETU N2 C17 SING Y N 4 A1ETU C15 C12 DOUB Y N 5 A1ETU C12 C13 SING Y N 6 A1ETU C12 C11 SING N N 7 A1ETU C17 C13 DOUB Y N 8 A1ETU O2 C10 DOUB N N 9 A1ETU C13 CL2 SING N N 10 A1ETU C11 C10 SING N N 11 A1ETU C10 C5 SING N N 12 A1ETU C5 C6 DOUB Y N 13 A1ETU C5 C4 SING Y N 14 A1ETU C9 C4 DOUB Y N 15 A1ETU C9 C8 SING Y N 16 A1ETU C6 C1 SING Y N 17 A1ETU C4 C3 SING Y N 18 A1ETU C8 C7 DOUB Y N 19 A1ETU C1 C2 DOUB Y N 20 A1ETU C3 C2 SING Y N 21 A1ETU C3 N1 DOUB Y N 22 A1ETU C7 N1 SING Y N 23 A1ETU C7 CL1 SING N N 24 A1ETU C2 O1 SING N N 25 A1ETU O1 C14 SING N N 26 A1ETU C6 H2 SING N N 27 A1ETU C8 H3 SING N N 28 A1ETU C17 H11 SING N N 29 A1ETU C1 H1 SING N N 30 A1ETU C11 H5 SING N N 31 A1ETU C11 H6 SING N N 32 A1ETU C14 H8 SING N N 33 A1ETU C14 H7 SING N N 34 A1ETU C14 H9 SING N N 35 A1ETU C16 H10 SING N N 36 A1ETU C9 H4 SING N N 37 # 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 A1ETU InChI InChI 1.06 "InChI=1S/C17H11Cl3N2O2/c1-24-15-4-2-9(10-3-5-16(20)22-17(10)15)14(23)6-11-12(18)7-21-8-13(11)19/h2-5,7-8H,6H2,1H3" A1ETU InChIKey InChI 1.06 ZWXCDNTXAYABSD-UHFFFAOYSA-N A1ETU SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c3ccc(Cl)nc13" A1ETU SMILES CACTVS 3.385 "COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c3ccc(Cl)nc13" A1ETU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(c2c1nc(cc2)Cl)C(=O)Cc3c(cncc3Cl)Cl" A1ETU SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(c2c1nc(cc2)Cl)C(=O)Cc3c(cncc3Cl)Cl" # _pdbx_chem_comp_identifier.comp_id A1ETU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[3,5-bis(chloranyl)pyridin-4-yl]-1-(2-chloranyl-8-methoxy-quinolin-5-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 A1ETU "Create component" 2025-07-17 PDBC A1ETU "Initial release" 2026-05-27 RCSB #