data_Z12 # _chem_comp.id Z12 _chem_comp.name "2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H12 Cl4 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 514.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z12 _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 3FUR _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 Z12 CL32 CL32 CL 0 0 N N N 2.104 5.021 27.276 -4.564 0.987 -2.125 CL32 Z12 1 Z12 C31 C31 C 0 1 Y N N 3.710 4.934 28.066 -4.496 0.019 -0.686 C31 Z12 2 Z12 C30 C30 C 0 1 Y N N 3.667 4.925 29.466 -5.029 -1.258 -0.685 C30 Z12 3 Z12 C28 C28 C 0 1 Y N N 4.847 4.843 30.211 -4.974 -2.029 0.462 C28 Z12 4 Z12 CL29 CL29 CL 0 0 N N N 4.712 4.828 32.005 -5.642 -3.631 0.464 CL29 Z12 5 Z12 C27 C27 C 0 1 Y N N 6.082 4.794 29.540 -4.386 -1.523 1.608 C27 Z12 6 Z12 C26 C26 C 0 1 Y N N 6.122 4.823 28.128 -3.853 -0.247 1.606 C26 Z12 7 Z12 C25 C25 C 0 1 Y N N 4.936 4.890 27.356 -3.903 0.522 0.459 C25 Z12 8 Z12 S20 S20 S 0 1 N N N 5.031 4.866 25.712 -3.218 2.145 0.456 S20 Z12 9 Z12 O21 O21 O 0 1 N N N 4.201 3.785 25.222 -4.207 2.997 -0.106 O21 Z12 10 Z12 O22 O22 O 0 1 N N N 6.402 4.657 25.328 -2.661 2.348 1.747 O22 Z12 11 Z12 N23 N23 N 0 1 N N N 4.470 6.204 25.041 -1.947 2.139 -0.606 N23 Z12 12 Z12 C13 C13 C 0 1 Y N N 4.990 7.453 25.106 -0.850 1.302 -0.379 C13 Z12 13 Z12 C14 C14 C 0 1 Y N N 4.177 8.490 24.642 -0.324 0.548 -1.420 C14 Z12 14 Z12 C15 C15 C 0 1 Y N N 4.635 9.793 24.656 0.761 -0.279 -1.195 C15 Z12 15 Z12 CL16 CL16 CL 0 0 N N N 3.566 11.080 24.036 1.418 -1.221 -2.496 CL16 Z12 16 Z12 C17 C17 C 0 1 Y N N 5.901 10.082 25.161 1.324 -0.355 0.071 C17 Z12 17 Z12 C18 C18 C 0 1 Y N N 6.704 9.061 25.624 0.799 0.398 1.112 C18 Z12 18 Z12 CL19 CL19 CL 0 0 N N N 8.312 9.503 26.250 1.504 0.302 2.695 CL19 Z12 19 Z12 C12 C12 C 0 1 Y N N 6.264 7.733 25.600 -0.282 1.229 0.886 C12 Z12 20 Z12 O11 O11 O 0 1 N N N 6.389 11.363 25.209 2.392 -1.169 0.292 O11 Z12 21 Z12 C8 C8 C 0 1 Y N N 6.347 12.168 26.342 3.636 -0.650 0.119 C8 Z12 22 Z12 C7 C7 C 0 1 Y N N 6.178 11.667 27.647 4.741 -1.432 0.330 C7 Z12 23 Z12 C6 C6 C 0 1 Y N N 6.174 12.581 28.726 6.009 -0.853 0.139 C6 Z12 24 Z12 C1 C1 C 0 1 Y N N 6.014 12.133 30.039 7.187 -1.593 0.336 C1 Z12 25 Z12 C9 C9 C 0 1 Y N N 6.508 13.547 26.170 3.792 0.681 -0.280 C9 Z12 26 Z12 N10 N10 N 0 1 Y N N 6.489 14.397 27.206 4.976 1.212 -0.457 N10 Z12 27 Z12 C5 C5 C 0 1 Y N N 6.328 13.958 28.473 6.093 0.504 -0.262 C5 Z12 28 Z12 C4 C4 C 0 1 Y N N 6.323 14.888 29.516 7.360 1.082 -0.453 C4 Z12 29 Z12 C3 C3 C 0 1 Y N N 6.155 14.431 30.819 8.481 0.336 -0.253 C3 Z12 30 Z12 C2 C2 C 0 1 Y N N 6.008 13.058 31.085 8.396 -0.998 0.140 C2 Z12 31 Z12 H30 H30 H 0 1 N N N 2.715 4.982 29.974 -5.488 -1.652 -1.579 H30 Z12 32 Z12 H27 H27 H 0 1 N N N 7.001 4.734 30.105 -4.343 -2.125 2.504 H27 Z12 33 Z12 H26 H26 H 0 1 N N N 7.078 4.793 27.626 -3.395 0.147 2.501 H26 Z12 34 Z12 HN23 HN23 H 0 0 N N N 4.473 5.997 24.063 -1.964 2.716 -1.386 HN23 Z12 35 Z12 H14 H14 H 0 1 N N N 3.186 8.272 24.271 -0.762 0.608 -2.405 H14 Z12 36 Z12 H12 H12 H 0 1 N N N 6.901 6.938 25.958 -0.688 1.819 1.695 H12 Z12 37 Z12 H7 H7 H 0 1 N N N 6.054 10.608 27.820 4.642 -2.464 0.636 H7 Z12 38 Z12 H1 H1 H 0 1 N N N 5.896 11.079 30.244 7.134 -2.628 0.641 H1 Z12 39 Z12 H9 H9 H 0 1 N N N 6.652 13.938 25.174 2.913 1.286 -0.448 H9 Z12 40 Z12 H4 H4 H 0 1 N N N 6.447 15.942 29.314 7.444 2.115 -0.758 H4 Z12 41 Z12 H3 H3 H 0 1 N N N 6.137 15.138 31.635 9.451 0.785 -0.401 H3 Z12 42 Z12 H2 H2 H 0 1 N N N 5.890 12.717 32.103 9.301 -1.567 0.292 H2 Z12 43 # 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 Z12 CL32 C31 SING N N 1 Z12 C31 C30 DOUB Y N 2 Z12 C31 C25 SING Y N 3 Z12 C30 C28 SING Y N 4 Z12 C28 CL29 SING N N 5 Z12 C28 C27 DOUB Y N 6 Z12 C27 C26 SING Y N 7 Z12 C26 C25 DOUB Y N 8 Z12 C25 S20 SING N N 9 Z12 S20 O21 DOUB N N 10 Z12 S20 O22 DOUB N N 11 Z12 S20 N23 SING N N 12 Z12 N23 C13 SING N N 13 Z12 C13 C14 DOUB Y N 14 Z12 C13 C12 SING Y N 15 Z12 C14 C15 SING Y N 16 Z12 C15 CL16 SING N N 17 Z12 C15 C17 DOUB Y N 18 Z12 C17 C18 SING Y N 19 Z12 C17 O11 SING N N 20 Z12 C18 CL19 SING N N 21 Z12 C18 C12 DOUB Y N 22 Z12 O11 C8 SING N N 23 Z12 C8 C7 DOUB Y N 24 Z12 C8 C9 SING Y N 25 Z12 C7 C6 SING Y N 26 Z12 C6 C1 DOUB Y N 27 Z12 C6 C5 SING Y N 28 Z12 C1 C2 SING Y N 29 Z12 C9 N10 DOUB Y N 30 Z12 N10 C5 SING Y N 31 Z12 C5 C4 DOUB Y N 32 Z12 C4 C3 SING Y N 33 Z12 C3 C2 DOUB Y N 34 Z12 C30 H30 SING N N 35 Z12 C27 H27 SING N N 36 Z12 C26 H26 SING N N 37 Z12 N23 HN23 SING N N 38 Z12 C14 H14 SING N N 39 Z12 C12 H12 SING N N 40 Z12 C7 H7 SING N N 41 Z12 C1 H1 SING N N 42 Z12 C9 H9 SING N N 43 Z12 C4 H4 SING N N 44 Z12 C3 H3 SING N N 45 Z12 C2 H2 SING N N 46 # 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 Z12 SMILES ACDLabs 10.04 "Clc1ccc(c(Cl)c1)S(=O)(=O)Nc4cc(Cl)c(Oc2cc3ccccc3nc2)c(Cl)c4" Z12 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(c(Cl)c1)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2" Z12 SMILES CACTVS 3.341 "Clc1ccc(c(Cl)c1)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2" Z12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4ccc(cc4Cl)Cl)Cl" Z12 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4ccc(cc4Cl)Cl)Cl" Z12 InChI InChI 1.03 "InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H" Z12 InChIKey InChI 1.03 NMRWDFUZLLQSBN-UHFFFAOYSA-N # 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 Z12 "SYSTEMATIC NAME" ACDLabs 10.04 "2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide" Z12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,4-dichloro-N-(3,5-dichloro-4-quinolin-3-yloxy-phenyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z12 "Create component" 2009-01-20 PDBJ Z12 "Modify aromatic_flag" 2011-06-04 RCSB Z12 "Modify descriptor" 2011-06-04 RCSB #