data_Q0Y # _chem_comp.id Q0Y _chem_comp.name "5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 Br Cl N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-03 _chem_comp.pdbx_modified_date 2019-11-29 _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 392.653 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q0Y _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 6U6W _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 Q0Y C05 C1 C 0 1 Y N N 6.223 -0.601 9.368 1.305 -0.477 0.684 C05 Q0Y 1 Q0Y C13 C2 C 0 1 Y N N 6.815 -1.645 8.664 2.442 -0.308 -0.085 C13 Q0Y 2 Q0Y C16 C3 C 0 1 Y N N 0.838 0.659 7.736 -2.835 2.972 -0.564 C16 Q0Y 3 Q0Y C15 C4 C 0 1 Y N N 7.484 -1.431 7.455 2.595 -1.020 -1.262 C15 Q0Y 4 Q0Y C21 C5 C 0 1 N N N 7.628 2.446 5.901 -0.273 -3.639 -2.525 C21 Q0Y 5 Q0Y C11 C6 C 0 1 Y N N 7.582 -0.146 6.942 1.613 -1.901 -1.670 C11 Q0Y 6 Q0Y C02 C7 C 0 1 Y N N 6.313 0.675 8.816 0.323 -1.362 0.282 C02 Q0Y 7 Q0Y C04 C8 C 0 1 Y N N 3.197 1.965 8.342 -2.555 0.284 0.049 C04 Q0Y 8 Q0Y C12 C9 C 0 1 Y N N 1.763 0.840 6.722 -3.957 2.204 -0.310 C12 Q0Y 9 Q0Y C08 C10 C 0 1 Y N N 2.257 1.783 9.335 -1.433 1.061 -0.200 C08 Q0Y 10 Q0Y C09 C11 C 0 1 Y N N 6.990 0.898 7.631 0.472 -2.072 -0.900 C09 Q0Y 11 Q0Y C10 C12 C 0 1 Y N N 2.943 1.502 7.063 -3.822 0.860 -0.004 C10 Q0Y 12 Q0Y C14 C13 C 0 1 Y N N 1.085 1.113 9.014 -1.576 2.401 -0.512 C14 Q0Y 13 Q0Y N03 N1 N 0 1 N N N 4.447 2.678 8.646 -2.413 -1.072 0.364 N03 Q0Y 14 Q0Y O06 O1 O 0 1 N N N 4.925 1.441 10.915 -1.280 -2.984 1.439 O06 Q0Y 15 Q0Y O07 O2 O 0 1 N N N 6.584 3.055 10.060 -1.008 -0.674 2.354 O07 Q0Y 16 Q0Y O19 O3 O 0 1 N N N 3.898 1.675 6.086 -4.925 0.104 0.245 O19 Q0Y 17 Q0Y O20 O4 O 0 1 N N N 7.057 2.220 7.200 -0.496 -2.938 -1.300 O20 Q0Y 18 Q0Y S01 S1 S 0 1 N N N 5.552 2.047 9.745 -1.122 -1.582 1.267 S01 Q0Y 19 Q0Y BR1 BR1 BR 0 0 N N N 6.666 -3.408 9.395 3.789 0.897 0.472 BR18 Q0Y 20 Q0Y CL1 CL1 CL 0 0 N N N -0.110 0.865 10.286 -0.172 3.369 -0.838 CL17 Q0Y 21 Q0Y H1 H1 H 0 1 N N N 5.714 -0.773 10.305 1.188 0.079 1.602 H1 Q0Y 22 Q0Y H2 H2 H 0 1 N N N -0.092 0.154 7.522 -2.943 4.018 -0.808 H2 Q0Y 23 Q0Y H3 H3 H 0 1 N N N 7.922 -2.262 6.923 3.484 -0.886 -1.862 H3 Q0Y 24 Q0Y H4 H4 H 0 1 N N N 7.623 3.524 5.680 -0.166 -2.923 -3.339 H4 Q0Y 25 Q0Y H5 H5 H 0 1 N N N 8.663 2.073 5.886 0.637 -4.234 -2.442 H5 Q0Y 26 Q0Y H6 H6 H 0 1 N N N 7.035 1.914 5.142 -1.119 -4.295 -2.727 H6 Q0Y 27 Q0Y H7 H7 H 0 1 N N N 8.112 0.037 6.019 1.733 -2.456 -2.589 H7 Q0Y 28 Q0Y H8 H8 H 0 1 N N N 1.581 0.487 5.718 -4.939 2.652 -0.352 H8 Q0Y 29 Q0Y H9 H9 H 0 1 N N N 2.429 2.152 10.335 -0.448 0.620 -0.151 H9 Q0Y 30 Q0Y H10 H10 H 0 1 N N N 4.934 2.782 7.779 -3.071 -1.713 0.054 H10 Q0Y 31 Q0Y H11 H11 H 0 1 N N N 4.644 2.137 6.450 -5.300 -0.316 -0.541 H11 Q0Y 32 # # 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 Q0Y C21 O20 SING N N 1 Q0Y O19 C10 SING N N 2 Q0Y C12 C10 DOUB Y N 3 Q0Y C12 C16 SING Y N 4 Q0Y C11 C15 DOUB Y N 5 Q0Y C11 C09 SING Y N 6 Q0Y C10 C04 SING Y N 7 Q0Y O20 C09 SING N N 8 Q0Y C15 C13 SING Y N 9 Q0Y C09 C02 DOUB Y N 10 Q0Y C16 C14 DOUB Y N 11 Q0Y C04 N03 SING N N 12 Q0Y C04 C08 DOUB Y N 13 Q0Y N03 S01 SING N N 14 Q0Y C13 C05 DOUB Y N 15 Q0Y C13 BR1 SING N N 16 Q0Y C02 C05 SING Y N 17 Q0Y C02 S01 SING N N 18 Q0Y C14 C08 SING Y N 19 Q0Y C14 CL1 SING N N 20 Q0Y S01 O07 DOUB N N 21 Q0Y S01 O06 DOUB N N 22 Q0Y C05 H1 SING N N 23 Q0Y C16 H2 SING N N 24 Q0Y C15 H3 SING N N 25 Q0Y C21 H4 SING N N 26 Q0Y C21 H5 SING N N 27 Q0Y C21 H6 SING N N 28 Q0Y C11 H7 SING N N 29 Q0Y C12 H8 SING N N 30 Q0Y C08 H9 SING N N 31 Q0Y N03 H10 SING N N 32 Q0Y O19 H11 SING N N 33 # # 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 Q0Y SMILES ACDLabs 12.01 "c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC" Q0Y InChI InChI 1.03 "InChI=1S/C13H11BrClNO4S/c1-20-12-5-2-8(14)6-13(12)21(18,19)16-10-7-9(15)3-4-11(10)17/h2-7,16-17H,1H3" Q0Y InChIKey InChI 1.03 UQWYDZCIYINORK-UHFFFAOYSA-N Q0Y SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O" Q0Y SMILES CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O" Q0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br" Q0Y SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br" # # 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 Q0Y "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide" Q0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-bromanyl-~{N}-(5-chloranyl-2-oxidanyl-phenyl)-2-methoxy-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 Q0Y "Create component" 2019-09-03 RCSB Q0Y "Initial release" 2019-12-04 RCSB ##