data_8JO # _chem_comp.id 8JO _chem_comp.name "2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 F 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 2017-07-19 _chem_comp.pdbx_modified_date 2018-06-01 _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 375.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JO _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 5Y0F _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 8JO C4 C1 C 0 1 Y N N 3.442 -6.117 -20.410 2.870 -1.417 -1.035 C4 8JO 1 8JO C14 C2 C 0 1 Y N N 7.167 -6.537 -16.419 -3.165 -0.533 0.258 C14 8JO 2 8JO C5 C3 C 0 1 Y N N 4.412 -6.480 -21.393 2.709 -1.064 0.321 C5 8JO 3 8JO C6 C4 C 0 1 Y N N 5.258 -7.597 -21.133 2.051 0.147 0.649 C6 8JO 4 8JO C11 C5 C 0 1 N N N 1.880 -4.469 -19.680 3.633 -2.858 -2.764 C11 8JO 5 8JO C7 C6 C 0 1 Y N N 4.558 -5.777 -22.613 3.189 -1.888 1.351 C7 8JO 6 8JO C8 C7 C 0 1 Y N N 5.501 -6.170 -23.522 3.016 -1.515 2.649 C8 8JO 7 8JO C9 C8 C 0 1 Y N N 6.341 -7.267 -23.267 2.368 -0.324 2.972 C9 8JO 8 8JO C10 C9 C 0 1 Y N N 6.223 -7.969 -22.104 1.890 0.500 2.000 C10 8JO 9 8JO C12 C10 C 0 1 Y N N 7.853 -8.002 -18.220 -1.617 1.309 0.200 C12 8JO 10 8JO C13 C11 C 0 1 Y N N 6.907 -7.612 -17.268 -2.187 0.246 0.881 C13 8JO 11 8JO N1 N1 N 0 1 N N N 7.582 -9.073 -19.118 -0.637 2.091 0.820 N1 8JO 12 8JO C3 C12 C 0 1 Y N N 3.333 -6.807 -19.231 2.389 -0.588 -2.009 C3 8JO 13 8JO C1 C13 C 0 1 Y N N 5.090 -8.301 -19.898 1.571 0.973 -0.383 C1 8JO 14 8JO C15 C14 C 0 1 Y N N 8.383 -5.896 -16.550 -3.558 -0.236 -1.051 C15 8JO 15 8JO C16 C15 C 0 1 Y N N 9.327 -6.257 -17.483 -2.981 0.828 -1.720 C16 8JO 16 8JO C17 C16 C 0 1 Y N N 9.051 -7.318 -18.331 -2.018 1.599 -1.099 C17 8JO 17 8JO C18 C17 C 0 1 N N N 6.138 -6.104 -15.401 -3.777 -1.667 0.977 C18 8JO 18 8JO C2 C18 C 0 1 Y N N 4.160 -7.907 -18.972 1.743 0.601 -1.681 C2 8JO 19 8JO F1 F1 F 0 1 N N N 8.676 -4.856 -15.733 -4.500 -0.988 -1.661 F1 8JO 20 8JO O1 O1 O 0 1 N N N 2.683 -5.024 -20.724 3.503 -2.571 -1.370 O1 8JO 21 8JO O2 O2 O 0 1 N N N 6.255 -10.576 -20.551 0.339 3.044 -1.236 O2 8JO 22 8JO O3 O3 O 0 1 N N N 5.587 -10.226 -18.222 1.581 3.167 0.930 O3 8JO 23 8JO O4 O4 O 0 1 N N N 6.054 -4.886 -15.142 -4.628 -2.343 0.433 O4 8JO 24 8JO O5 O5 O 0 1 N N N 5.416 -6.975 -14.883 -3.393 -1.954 2.236 O5 8JO 25 8JO S1 S1 S 0 1 N N N 6.103 -9.682 -19.441 0.749 2.482 0.003 S1 8JO 26 8JO H1 H1 H 0 1 N N N 1.325 -3.601 -20.066 4.156 -3.805 -2.892 H1 8JO 27 8JO H2 H2 H 0 1 N N N 1.170 -5.228 -19.321 2.643 -2.925 -3.215 H2 8JO 28 8JO H3 H3 H 0 1 N N N 2.527 -4.150 -18.850 4.200 -2.062 -3.247 H3 8JO 29 8JO H4 H4 H 0 1 N N N 3.924 -4.929 -22.826 3.692 -2.814 1.115 H4 8JO 30 8JO H5 H5 H 0 1 N N N 5.602 -5.628 -24.451 3.386 -2.151 3.439 H5 8JO 31 8JO H6 H6 H 0 1 N N N 7.084 -7.556 -23.996 2.244 -0.051 4.009 H6 8JO 32 8JO H7 H7 H 0 1 N N N 6.869 -8.815 -21.921 1.390 1.419 2.265 H7 8JO 33 8JO H8 H8 H 0 1 N N N 5.971 -8.145 -17.190 -1.877 0.020 1.890 H8 8JO 34 8JO H9 H9 H 0 1 N N N 8.119 -9.846 -18.779 -0.770 2.403 1.729 H9 8JO 35 8JO H10 H10 H 0 1 N N N 2.604 -6.500 -18.496 2.513 -0.858 -3.047 H10 8JO 36 8JO H11 H11 H 0 1 N N N 10.264 -5.725 -17.553 -3.285 1.056 -2.731 H11 8JO 37 8JO H12 H12 H 0 1 N N N 9.772 -7.611 -19.080 -1.571 2.429 -1.627 H12 8JO 38 8JO H13 H13 H 0 1 N N N 4.065 -8.446 -18.041 1.373 1.239 -2.470 H13 8JO 39 8JO H14 H14 H 0 1 N N N 4.810 -6.565 -14.277 -3.822 -2.706 2.665 H14 8JO 40 # 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 8JO C8 C9 SING Y N 1 8JO C8 C7 DOUB Y N 2 8JO C9 C10 DOUB Y N 3 8JO C7 C5 SING Y N 4 8JO C10 C6 SING Y N 5 8JO C5 C6 SING Y N 6 8JO C5 C4 DOUB Y N 7 8JO C6 C1 DOUB Y N 8 8JO O1 C4 SING N N 9 8JO O1 C11 SING N N 10 8JO O2 S1 DOUB N N 11 8JO C4 C3 SING Y N 12 8JO C1 S1 SING N N 13 8JO C1 C2 SING Y N 14 8JO S1 N1 SING N N 15 8JO S1 O3 DOUB N N 16 8JO C3 C2 DOUB Y N 17 8JO N1 C12 SING N N 18 8JO C17 C12 SING Y N 19 8JO C17 C16 DOUB Y N 20 8JO C12 C13 DOUB Y N 21 8JO C16 C15 SING Y N 22 8JO C13 C14 SING Y N 23 8JO C15 C14 DOUB Y N 24 8JO C15 F1 SING N N 25 8JO C14 C18 SING N N 26 8JO C18 O4 DOUB N N 27 8JO C18 O5 SING N N 28 8JO C11 H1 SING N N 29 8JO C11 H2 SING N N 30 8JO C11 H3 SING N N 31 8JO C7 H4 SING N N 32 8JO C8 H5 SING N N 33 8JO C9 H6 SING N N 34 8JO C10 H7 SING N N 35 8JO C13 H8 SING N N 36 8JO N1 H9 SING N N 37 8JO C3 H10 SING N N 38 8JO C16 H11 SING N N 39 8JO C17 H12 SING N N 40 8JO C2 H13 SING N N 41 8JO O5 H14 SING N N 42 # 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 8JO InChI InChI 1.03 "InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-11-6-7-15(19)14(10-11)18(21)22/h2-10,20H,1H3,(H,21,22)" 8JO InChIKey InChI 1.03 JMNUWFAOQMRPRY-UHFFFAOYSA-N 8JO SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c2ccccc12)[S](=O)(=O)Nc3ccc(F)c(c3)C(O)=O" 8JO SMILES CACTVS 3.385 "COc1ccc(c2ccccc12)[S](=O)(=O)Nc3ccc(F)c(c3)C(O)=O" 8JO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)S(=O)(=O)Nc3ccc(c(c3)C(=O)O)F" 8JO SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c2c1cccc2)S(=O)(=O)Nc3ccc(c(c3)C(=O)O)F" # 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 8JO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic 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 8JO "Create component" 2017-07-19 PDBJ 8JO "Initial release" 2018-06-06 RCSB #