data_OZQ # _chem_comp.id OZQ _chem_comp.name "5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-12 _chem_comp.pdbx_modified_date 2020-06-19 _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 413.487 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZQ _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 6YN9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OZQ C1 C1 C 0 1 Y N N -26.830 -17.261 20.135 -3.328 0.519 0.602 C1 OZQ 1 OZQ C2 C2 C 0 1 Y N N -25.593 -16.561 20.075 -2.638 1.588 1.160 C2 OZQ 2 OZQ C3 C3 C 0 1 Y N N -24.383 -17.276 20.124 -2.880 2.872 0.714 C3 OZQ 3 OZQ C11 C4 C 0 1 N N N -24.541 -14.696 18.726 -0.289 1.969 1.855 C11 OZQ 4 OZQ C12 C5 C 0 1 Y N N -27.813 -12.683 17.562 0.979 0.241 -0.955 C12 OZQ 5 OZQ C13 C6 C 0 1 Y N N -27.188 -12.963 16.340 1.999 -0.437 -0.286 C13 OZQ 6 OZQ C14 C7 C 0 1 Y N N -27.215 -14.277 15.857 1.692 -1.554 0.492 C14 OZQ 7 OZQ C15 C8 C 0 1 Y N N -27.791 -15.289 16.624 0.384 -1.981 0.595 C15 OZQ 8 OZQ C16 C9 C 0 1 Y N N -28.373 -15.029 17.871 -0.622 -1.304 -0.070 C16 OZQ 9 OZQ C17 C10 C 0 1 Y N N -28.400 -13.697 18.344 -0.325 -0.196 -0.844 C17 OZQ 10 OZQ C21 C11 C 0 1 N N N -29.058 -13.277 19.665 -1.429 0.539 -1.560 C21 OZQ 11 OZQ C22 C12 C 0 1 Y N N -26.597 -11.859 15.501 3.398 0.026 -0.402 C22 OZQ 12 OZQ C23 C13 C 0 1 Y N N -26.622 -10.552 15.755 4.471 -0.548 0.197 C23 OZQ 13 OZQ C24 C14 C 0 1 Y N N -25.959 -9.989 14.570 5.632 0.252 -0.208 C24 OZQ 14 OZQ C25 C15 C 0 1 Y N N -25.679 -11.037 13.813 5.140 1.236 -1.019 C25 OZQ 15 OZQ C27 C16 C 0 1 N N N -25.713 -8.591 14.230 7.037 0.039 0.178 C27 OZQ 16 OZQ C4 C17 C 0 1 Y N N -24.384 -18.664 20.253 -3.807 3.095 -0.287 C4 OZQ 17 OZQ C5 C18 C 0 1 Y N N -25.598 -19.351 20.353 -4.496 2.034 -0.845 C5 OZQ 18 OZQ C6 C19 C 0 1 Y N N -26.822 -18.668 20.292 -4.259 0.747 -0.404 C6 OZQ 19 OZQ N7 N1 N 0 1 N N N -28.089 -16.566 20.059 -3.083 -0.782 1.047 N7 OZQ 20 OZQ C8 C20 C 0 1 N N N -28.119 -19.494 20.413 -5.010 -0.409 -1.013 C8 OZQ 21 OZQ C9 C21 C 0 1 N N N -28.656 -19.573 21.870 -6.452 -0.407 -0.501 C9 OZQ 22 OZQ C10 C22 C 0 1 N N N -25.488 -15.029 19.905 -1.628 1.346 2.252 C10 OZQ 23 OZQ S18 S1 S 0 1 N N N -29.093 -16.435 18.726 -2.290 -1.856 0.067 S18 OZQ 24 OZQ O19 O1 O 0 1 N N N -29.047 -17.585 17.838 -2.865 -1.720 -1.225 O19 OZQ 25 OZQ O20 O2 O 0 1 N N N -30.437 -16.103 19.181 -2.248 -3.088 0.774 O20 OZQ 26 OZQ O26 O3 O 0 1 Y N N -26.054 -12.202 14.331 3.816 1.081 -1.124 O26 OZQ 27 OZQ O28 O4 O 0 1 N N N -25.122 -8.314 13.073 7.332 -0.884 0.912 O28 OZQ 28 OZQ O29 O5 O 0 1 N N N -26.098 -7.721 14.984 7.995 0.868 -0.282 O29 OZQ 29 OZQ H1 H1 H 0 1 N N N -23.445 -16.745 20.061 -2.344 3.704 1.148 H1 OZQ 30 OZQ H2 H2 H 0 1 N N N -24.470 -13.605 18.609 0.433 1.823 2.658 H2 OZQ 31 OZQ H3 H3 H 0 1 N N N -23.542 -15.109 18.930 0.078 1.493 0.945 H3 OZQ 32 OZQ H4 H4 H 0 1 N N N -24.938 -15.138 17.801 -0.423 3.036 1.677 H4 OZQ 33 OZQ H5 H5 H 0 1 N N N -27.846 -11.662 17.914 1.209 1.109 -1.556 H5 OZQ 34 OZQ H6 H6 H 0 1 N N N -26.790 -14.506 14.891 2.477 -2.084 1.011 H6 OZQ 35 OZQ H7 H7 H 0 1 N N N -27.788 -16.301 16.246 0.145 -2.846 1.196 H7 OZQ 36 OZQ H8 H8 H 0 1 N N N -30.114 -13.028 19.486 -1.569 0.107 -2.551 H8 OZQ 37 OZQ H9 H9 H 0 1 N N N -28.994 -14.105 20.386 -2.354 0.450 -0.990 H9 OZQ 38 OZQ H10 H10 H 0 1 N N N -28.537 -12.397 20.070 -1.161 1.591 -1.657 H10 OZQ 39 OZQ H11 H11 H 0 1 N N N -27.027 -10.037 16.614 4.470 -1.415 0.841 H11 OZQ 40 OZQ H12 H12 H 0 1 N N N -25.187 -10.953 12.855 5.724 2.007 -1.499 H12 OZQ 41 OZQ H13 H13 H 0 1 N N N -23.451 -19.207 20.276 -3.994 4.101 -0.634 H13 OZQ 42 OZQ H14 H14 H 0 1 N N N -25.593 -20.424 20.479 -5.219 2.212 -1.627 H14 OZQ 43 OZQ H15 H15 H 0 1 N N N -27.878 -15.623 20.315 -3.376 -1.056 1.930 H15 OZQ 44 OZQ H16 H16 H 0 1 N N N -28.890 -19.030 19.780 -5.009 -0.311 -2.098 H16 OZQ 45 OZQ H17 H17 H 0 1 N N N -27.918 -20.515 20.058 -4.526 -1.345 -0.732 H17 OZQ 46 OZQ H18 H18 H 0 1 N N N -29.578 -20.173 21.890 -6.452 -0.505 0.585 H18 OZQ 47 OZQ H19 H19 H 0 1 N N N -27.899 -20.044 22.515 -6.936 0.528 -0.781 H19 OZQ 48 OZQ H20 H20 H 0 1 N N N -28.871 -18.559 22.237 -6.995 -1.244 -0.942 H20 OZQ 49 OZQ H21 H21 H 0 1 N N N -25.090 -14.585 20.830 -1.979 1.799 3.179 H21 OZQ 50 OZQ H22 H22 H 0 1 N N N -26.486 -14.615 19.700 -1.500 0.273 2.398 H22 OZQ 51 OZQ H23 H23 H 0 1 N N N -25.907 -6.869 14.609 8.903 0.688 -0.001 H23 OZQ 52 # # 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 OZQ O28 C27 DOUB N N 1 OZQ C25 O26 SING Y N 2 OZQ C25 C24 DOUB Y N 3 OZQ C27 C24 SING N N 4 OZQ C27 O29 SING N N 5 OZQ O26 C22 SING Y N 6 OZQ C24 C23 SING Y N 7 OZQ C22 C23 DOUB Y N 8 OZQ C22 C13 SING N N 9 OZQ C14 C13 DOUB Y N 10 OZQ C14 C15 SING Y N 11 OZQ C13 C12 SING Y N 12 OZQ C15 C16 DOUB Y N 13 OZQ C12 C17 DOUB Y N 14 OZQ O19 S18 DOUB N N 15 OZQ C16 C17 SING Y N 16 OZQ C16 S18 SING N N 17 OZQ C17 C21 SING N N 18 OZQ S18 O20 DOUB N N 19 OZQ S18 N7 SING N N 20 OZQ C11 C10 SING N N 21 OZQ C10 C2 SING N N 22 OZQ N7 C1 SING N N 23 OZQ C2 C3 DOUB Y N 24 OZQ C2 C1 SING Y N 25 OZQ C3 C4 SING Y N 26 OZQ C1 C6 DOUB Y N 27 OZQ C4 C5 DOUB Y N 28 OZQ C6 C5 SING Y N 29 OZQ C6 C8 SING N N 30 OZQ C8 C9 SING N N 31 OZQ C3 H1 SING N N 32 OZQ C11 H2 SING N N 33 OZQ C11 H3 SING N N 34 OZQ C11 H4 SING N N 35 OZQ C12 H5 SING N N 36 OZQ C14 H6 SING N N 37 OZQ C15 H7 SING N N 38 OZQ C21 H8 SING N N 39 OZQ C21 H9 SING N N 40 OZQ C21 H10 SING N N 41 OZQ C23 H11 SING N N 42 OZQ C25 H12 SING N N 43 OZQ C4 H13 SING N N 44 OZQ C5 H14 SING N N 45 OZQ N7 H15 SING N N 46 OZQ C8 H16 SING N N 47 OZQ C8 H17 SING N N 48 OZQ C9 H18 SING N N 49 OZQ C9 H19 SING N N 50 OZQ C9 H20 SING N N 51 OZQ C10 H21 SING N N 52 OZQ C10 H22 SING N N 53 OZQ O29 H23 SING N N 54 # # 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 OZQ InChI InChI 1.03 "InChI=1S/C22H23NO5S/c1-4-15-7-6-8-16(5-2)21(15)23-29(26,27)20-10-9-17(11-14(20)3)19-12-18(13-28-19)22(24)25/h6-13,23H,4-5H2,1-3H3,(H,24,25)" OZQ InChIKey InChI 1.03 SECRWZHINJOGSU-UHFFFAOYSA-N OZQ SMILES_CANONICAL CACTVS 3.385 "CCc1cccc(CC)c1N[S](=O)(=O)c2ccc(cc2C)c3occ(c3)C(O)=O" OZQ SMILES CACTVS 3.385 "CCc1cccc(CC)c1N[S](=O)(=O)c2ccc(cc2C)c3occ(c3)C(O)=O" OZQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NS(=O)(=O)c2ccc(cc2C)c3cc(co3)C(=O)O)CC" OZQ SMILES "OpenEye OEToolkits" 2.0.7 "CCc1cccc(c1NS(=O)(=O)c2ccc(cc2C)c3cc(co3)C(=O)O)CC" # _pdbx_chem_comp_identifier.comp_id OZQ _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 "5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OZQ "Create component" 2020-04-12 PDBE OZQ "Initial release" 2020-06-24 RCSB ##