data_8U0 # _chem_comp.id 8U0 _chem_comp.name "N-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-25 _chem_comp.pdbx_modified_date 2018-07-20 _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 432.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8U0 _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 5YE7 _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 8U0 C1 C1 C 0 1 N N N -49.749 -20.989 23.597 -5.393 -5.017 -0.530 C1 8U0 1 8U0 C2 C2 C 0 1 N N N -48.720 -22.005 23.152 -4.722 -3.743 -0.085 C2 8U0 2 8U0 C5 C3 C 0 1 Y N N -47.791 -23.305 21.185 -4.322 -1.413 -0.352 C5 8U0 3 8U0 C6 C4 C 0 1 Y N N -46.486 -23.524 21.639 -3.125 -1.411 0.353 C6 8U0 4 8U0 C7 C5 C 0 1 Y N N -45.677 -24.464 21.006 -2.597 -0.219 0.810 C7 8U0 5 8U0 C8 C6 C 0 1 Y N N -46.167 -25.192 19.924 -3.258 0.971 0.566 C8 8U0 6 8U0 C13 C7 C 0 1 Y N N -46.376 -28.707 19.449 -0.606 2.458 -0.615 C13 8U0 7 8U0 C14 C8 C 0 1 Y N N -46.561 -29.270 18.191 0.326 1.887 0.242 C14 8U0 8 8U0 C15 C9 C 0 1 Y N N -47.702 -30.028 17.967 1.411 1.207 -0.275 C15 8U0 9 8U0 C16 C10 C 0 1 Y N N -48.643 -30.203 18.985 1.571 1.095 -1.648 C16 8U0 10 8U0 C18 C11 C 0 1 Y N N -50.929 -30.168 18.563 3.465 -0.213 -1.286 C18 8U0 11 8U0 C19 C12 C 0 1 Y N N -50.819 -28.788 18.414 3.057 -1.420 -0.709 C19 8U0 12 8U0 C20 C13 C 0 1 Y N N -51.940 -27.997 18.251 3.861 -2.083 0.166 C20 8U0 13 8U0 C21 C14 C 0 1 Y N N -53.186 -28.607 18.232 5.119 -1.551 0.497 C21 8U0 14 8U0 C22 C15 C 0 1 Y N N -54.317 -27.809 18.066 5.974 -2.211 1.397 C22 8U0 15 8U0 C23 C16 C 0 1 Y N N -55.565 -28.418 18.047 7.186 -1.668 1.695 C23 8U0 16 8U0 C24 C17 C 0 1 Y N N -55.673 -29.805 18.194 7.595 -0.465 1.122 C24 8U0 17 8U0 C25 C18 C 0 1 Y N N -54.541 -30.601 18.364 6.793 0.202 0.247 C25 8U0 18 8U0 C26 C19 C 0 1 Y N N -53.298 -29.990 18.381 5.535 -0.328 -0.087 C26 8U0 19 8U0 C27 C20 C 0 1 Y N N -52.174 -30.777 18.544 4.684 0.329 -0.990 C27 8U0 20 8U0 C28 C21 C 0 1 Y N N -48.441 -29.649 20.242 0.640 1.666 -2.504 C28 8U0 21 8U0 C29 C22 C 0 1 Y N N -47.308 -28.892 20.463 -0.449 2.341 -1.989 C29 8U0 22 8U0 C30 C23 C 0 1 Y N N -47.459 -24.963 19.470 -4.450 0.971 -0.136 C30 8U0 23 8U0 C31 C24 C 0 1 Y N N -48.263 -24.026 20.099 -4.980 -0.216 -0.601 C31 8U0 24 8U0 N4 N1 N 0 1 N N N -48.681 -22.355 21.772 -4.860 -2.619 -0.815 N4 8U0 25 8U0 N12 N2 N 0 1 N N N -45.231 -27.919 19.715 -1.707 3.147 -0.092 N12 8U0 26 8U0 O3 O1 O 0 1 N N N -47.958 -22.488 23.976 -4.059 -3.730 0.930 O3 8U0 27 8U0 O10 O2 O 0 1 N N N -45.485 -26.453 17.684 -3.682 3.360 1.372 O10 8U0 28 8U0 O11 O3 O 0 1 N N N -43.786 -25.947 19.063 -1.645 2.147 2.163 O11 8U0 29 8U0 O17 O4 O 0 1 N N N -49.793 -30.976 18.734 2.640 0.426 -2.156 O17 8U0 30 8U0 S9 S1 S 0 1 N N N -45.157 -26.395 19.089 -2.581 2.489 1.151 S9 8U0 31 8U0 H1 H1 H 0 1 N N N -49.654 -20.820 24.680 -5.170 -5.813 0.181 H1 8U0 32 8U0 H2 H2 H 0 1 N N N -49.584 -20.042 23.063 -6.471 -4.863 -0.576 H2 8U0 33 8U0 H3 H3 H 0 1 N N N -50.758 -21.366 23.372 -5.024 -5.297 -1.516 H3 8U0 34 8U0 H4 H4 H 0 1 N N N -46.106 -22.964 22.481 -2.609 -2.340 0.545 H4 8U0 35 8U0 H5 H5 H 0 1 N N N -44.668 -24.629 21.354 -1.666 -0.217 1.358 H5 8U0 36 8U0 H6 H6 H 0 1 N N N -45.834 -29.121 17.407 0.202 1.974 1.311 H6 8U0 37 8U0 H7 H7 H 0 1 N N N -47.863 -30.485 17.002 2.137 0.763 0.391 H7 8U0 38 8U0 H8 H8 H 0 1 N N N -49.842 -28.329 18.426 2.091 -1.832 -0.961 H8 8U0 39 8U0 H9 H9 H 0 1 N N N -51.848 -26.927 18.141 3.533 -3.014 0.604 H9 8U0 40 8U0 H10 H10 H 0 1 N N N -54.225 -26.739 17.954 5.671 -3.143 1.850 H10 8U0 41 8U0 H11 H11 H 0 1 N N N -56.455 -27.819 17.918 7.841 -2.177 2.387 H11 8U0 42 8U0 H12 H12 H 0 1 N N N -56.649 -30.267 18.176 8.561 -0.056 1.376 H12 8U0 43 8U0 H13 H13 H 0 1 N N N -54.631 -31.671 18.480 7.123 1.134 -0.189 H13 8U0 44 8U0 H14 H14 H 0 1 N N N -52.264 -31.848 18.655 4.987 1.262 -1.442 H14 8U0 45 8U0 H15 H15 H 0 1 N N N -49.158 -29.808 21.034 0.765 1.578 -3.573 H15 8U0 46 8U0 H16 H16 H 0 1 N N N -47.145 -28.441 21.430 -1.176 2.782 -2.656 H16 8U0 47 8U0 H17 H17 H 0 1 N N N -47.838 -25.517 18.624 -4.963 1.902 -0.325 H17 8U0 48 8U0 H18 H18 H 0 1 N N N -49.267 -23.856 19.740 -5.910 -0.215 -1.149 H18 8U0 49 8U0 H19 H19 H 0 1 N N N -49.330 -21.898 21.164 -5.332 -2.645 -1.663 H19 8U0 50 8U0 H20 H20 H 0 1 N N N -44.440 -28.420 19.364 -1.957 4.009 -0.458 H20 8U0 51 # 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 8U0 O10 S9 DOUB N N 1 8U0 C15 C14 DOUB Y N 2 8U0 C15 C16 SING Y N 3 8U0 C23 C22 DOUB Y N 4 8U0 C23 C24 SING Y N 5 8U0 C22 C21 SING Y N 6 8U0 C14 C13 SING Y N 7 8U0 C24 C25 DOUB Y N 8 8U0 C21 C20 DOUB Y N 9 8U0 C21 C26 SING Y N 10 8U0 C20 C19 SING Y N 11 8U0 C25 C26 SING Y N 12 8U0 C26 C27 DOUB Y N 13 8U0 C19 C18 DOUB Y N 14 8U0 C27 C18 SING Y N 15 8U0 C18 O17 SING N N 16 8U0 O17 C16 SING N N 17 8U0 C16 C28 DOUB Y N 18 8U0 O11 S9 DOUB N N 19 8U0 S9 N12 SING N N 20 8U0 S9 C8 SING N N 21 8U0 C13 N12 SING N N 22 8U0 C13 C29 DOUB Y N 23 8U0 C30 C8 DOUB Y N 24 8U0 C30 C31 SING Y N 25 8U0 C8 C7 SING Y N 26 8U0 C31 C5 DOUB Y N 27 8U0 C28 C29 SING Y N 28 8U0 C7 C6 DOUB Y N 29 8U0 C5 C6 SING Y N 30 8U0 C5 N4 SING N N 31 8U0 N4 C2 SING N N 32 8U0 C2 C1 SING N N 33 8U0 C2 O3 DOUB N N 34 8U0 C1 H1 SING N N 35 8U0 C1 H2 SING N N 36 8U0 C1 H3 SING N N 37 8U0 C6 H4 SING N N 38 8U0 C7 H5 SING N N 39 8U0 C14 H6 SING N N 40 8U0 C15 H7 SING N N 41 8U0 C19 H8 SING N N 42 8U0 C20 H9 SING N N 43 8U0 C22 H10 SING N N 44 8U0 C23 H11 SING N N 45 8U0 C24 H12 SING N N 46 8U0 C25 H13 SING N N 47 8U0 C27 H14 SING N N 48 8U0 C28 H15 SING N N 49 8U0 C29 H16 SING N N 50 8U0 C30 H17 SING N N 51 8U0 C31 H18 SING N N 52 8U0 N4 H19 SING N N 53 8U0 N12 H20 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 8U0 InChI InChI 1.03 "InChI=1S/C24H20N2O4S/c1-17(27)25-20-9-14-24(15-10-20)31(28,29)26-21-7-12-22(13-8-21)30-23-11-6-18-4-2-3-5-19(18)16-23/h2-16,26H,1H3,(H,25,27)" 8U0 InChIKey InChI 1.03 YYGHDFIKAKVWFF-UHFFFAOYSA-N 8U0 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2" 8U0 SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2" 8U0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Oc3ccc4ccccc4c3" 8U0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Oc3ccc4ccccc4c3" # 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 8U0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(4-naphthalen-2-yloxyphenyl)sulfamoyl]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8U0 "Create component" 2017-09-25 PDBJ 8U0 "Initial release" 2018-07-25 RCSB #