data_EON # _chem_comp.id EON _chem_comp.name "1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-05 _chem_comp.pdbx_modified_date 2018-10-05 _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 337.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EON _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 6FAG _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 EON C2 C1 C 0 1 Y N N 10.015 34.952 14.795 -4.540 0.085 0.022 C2 EON 1 EON C3 C2 C 0 1 Y N N 11.222 35.455 14.272 -3.194 0.337 -0.231 C3 EON 2 EON C4 C3 C 0 1 Y N N 11.236 35.998 12.988 -2.724 1.642 -0.224 C4 EON 3 EON C5 C4 C 0 1 Y N N 10.066 36.042 12.245 -3.591 2.687 0.034 C5 EON 4 EON C6 C5 C 0 1 Y N N 8.878 35.573 12.777 -4.927 2.436 0.285 C6 EON 5 EON C7 C6 C 0 1 Y N N 8.842 35.029 14.054 -5.404 1.138 0.275 C7 EON 6 EON C9 C7 C 0 1 N N N 13.637 34.996 14.783 -0.998 -0.585 -0.247 C9 EON 7 EON N10 N1 N 0 1 N N N 14.397 34.703 15.884 -0.140 -1.561 -0.604 N10 EON 8 EON C14 C8 C 0 1 Y N N 14.019 35.240 19.518 3.177 -0.126 0.089 C14 EON 9 EON C15 C9 C 0 1 Y N N 13.236 34.150 19.877 3.895 -1.263 0.413 C15 EON 10 EON C16 C10 C 0 1 Y N N 12.796 33.277 18.898 3.279 -2.500 0.401 C16 EON 11 EON C17 C11 C 0 1 Y N N 13.140 33.478 17.566 1.940 -2.605 0.064 C17 EON 12 EON O20 O1 O 0 1 N N N 14.853 35.474 21.930 2.940 2.412 0.288 O20 EON 13 EON C1 C12 C 0 1 N N N 8.933 33.992 16.702 -6.398 -1.376 0.284 C1 EON 14 EON O1 O2 O 0 1 N N N 10.128 34.348 16.017 -5.007 -1.193 0.016 O1 EON 15 EON N8 N2 N 0 1 N N N 12.364 35.392 15.112 -2.316 -0.724 -0.492 N8 EON 16 EON O11 O3 O 0 1 N N N 14.055 34.907 13.630 -0.584 0.422 0.295 O11 EON 17 EON C12 C13 C 0 1 Y N N 13.951 34.566 17.215 1.216 -1.461 -0.262 C12 EON 18 EON C13 C14 C 0 1 Y N N 14.375 35.464 18.196 1.839 -0.221 -0.243 C13 EON 19 EON O18 O4 O 0 1 N N N 12.978 32.474 16.663 1.333 -3.822 0.052 O18 EON 20 EON S19 S1 S 0 1 N N N 14.635 36.301 20.787 3.968 1.448 0.106 S19 EON 21 EON O21 O5 O 0 1 N N N 13.739 37.416 20.910 5.083 1.327 0.978 O21 EON 22 EON N22 N3 N 0 1 N N N 16.066 36.906 20.335 4.585 1.703 -1.410 N22 EON 23 EON H1 H1 H 0 1 N N N 12.156 36.383 12.573 -1.680 1.841 -0.419 H1 EON 24 EON H2 H2 H 0 1 N N N 10.082 36.445 11.243 -3.223 3.703 0.044 H2 EON 25 EON H3 H3 H 0 1 N N N 7.971 35.631 12.194 -5.600 3.256 0.486 H3 EON 26 EON H4 H4 H 0 1 N N N 7.911 34.669 14.467 -6.448 0.945 0.471 H4 EON 27 EON H5 H5 H 0 1 N N N 15.376 34.572 15.727 -0.460 -2.332 -1.097 H5 EON 28 EON H6 H6 H 0 1 N N N 12.973 33.986 20.911 4.939 -1.183 0.676 H6 EON 29 EON H7 H7 H 0 1 N N N 12.180 32.433 19.171 3.843 -3.386 0.655 H7 EON 30 EON H8 H8 H 0 1 N N N 9.187 33.520 17.662 -6.633 -0.984 1.273 H8 EON 31 EON H9 H9 H 0 1 N N N 8.333 34.895 16.885 -6.986 -0.846 -0.466 H9 EON 32 EON H10 H10 H 0 1 N N N 8.355 33.286 16.088 -6.638 -2.439 0.248 H10 EON 33 EON H11 H11 H 0 1 N N N 12.224 35.671 16.062 -2.658 -1.559 -0.848 H11 EON 34 EON H12 H12 H 0 1 N N N 14.973 36.323 17.929 1.279 0.668 -0.491 H12 EON 35 EON H13 H13 H 0 1 N N N 12.409 31.807 17.029 0.936 -4.072 0.897 H13 EON 36 EON H14 H14 H 0 1 N N N 16.416 37.507 21.053 4.468 1.032 -2.100 H14 EON 37 EON H15 H15 H 0 1 N N N 16.711 36.157 20.183 5.063 2.523 -1.607 H15 EON 38 # 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 EON C5 C6 DOUB Y N 1 EON C5 C4 SING Y N 2 EON C6 C7 SING Y N 3 EON C4 C3 DOUB Y N 4 EON O11 C9 DOUB N N 5 EON C7 C2 DOUB Y N 6 EON C3 C2 SING Y N 7 EON C3 N8 SING N N 8 EON C9 N8 SING N N 9 EON C9 N10 SING N N 10 EON C2 O1 SING N N 11 EON N10 C12 SING N N 12 EON O1 C1 SING N N 13 EON O18 C17 SING N N 14 EON C12 C17 DOUB Y N 15 EON C12 C13 SING Y N 16 EON C17 C16 SING Y N 17 EON C13 C14 DOUB Y N 18 EON C16 C15 DOUB Y N 19 EON C14 C15 SING Y N 20 EON C14 S19 SING N N 21 EON N22 S19 SING N N 22 EON S19 O21 DOUB N N 23 EON S19 O20 DOUB N N 24 EON C4 H1 SING N N 25 EON C5 H2 SING N N 26 EON C6 H3 SING N N 27 EON C7 H4 SING N N 28 EON N10 H5 SING N N 29 EON C15 H6 SING N N 30 EON C16 H7 SING N N 31 EON C1 H8 SING N N 32 EON C1 H9 SING N N 33 EON C1 H10 SING N N 34 EON N8 H11 SING N N 35 EON C13 H12 SING N N 36 EON O18 H13 SING N N 37 EON N22 H14 SING N N 38 EON N22 H15 SING N N 39 # 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 EON InChI InChI 1.03 "InChI=1S/C14H15N3O5S/c1-22-13-5-3-2-4-10(13)16-14(19)17-11-8-9(23(15,20)21)6-7-12(11)18/h2-8,18H,1H3,(H2,15,20,21)(H2,16,17,19)" EON InChIKey InChI 1.03 TYTZFKRSGVNIDM-UHFFFAOYSA-N EON SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O" EON SMILES CACTVS 3.385 "COc1ccccc1NC(=O)Nc2cc(ccc2O)[S](N)(=O)=O" EON SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1NC(=O)Nc2cc(ccc2O)S(=O)(=O)N" EON SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1NC(=O)Nc2cc(ccc2O)S(=O)(=O)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 EON "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-methoxyphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EON "Create component" 2018-04-05 RCSB EON "Initial release" 2018-10-10 RCSB #