data_1O1 # _chem_comp.id 1O1 _chem_comp.name "5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-08 _chem_comp.pdbx_modified_date 2013-11-22 _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 427.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1O1 _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 4JU3 _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 1O1 C1 C1 C 0 1 Y N N -27.437 47.642 55.552 3.457 -2.145 -0.739 C1 BI 1 1O1 C2 C2 C 0 1 Y N N -27.910 47.640 54.214 2.789 -3.316 -1.044 C2 BI 2 1O1 C3 C3 C 0 1 Y N N -27.915 48.842 53.439 1.739 -3.740 -0.251 C3 BI 3 1O1 C4 C4 C 0 1 Y N N -27.439 50.053 54.013 1.358 -2.993 0.848 C4 BI 4 1O1 C5 C5 C 0 1 Y N N -26.966 50.071 55.348 2.026 -1.822 1.153 C5 BI 5 1O1 C6 C6 C 0 1 Y N N -26.962 48.859 56.116 3.075 -1.398 0.360 C6 BI 6 1O1 S7 S7 S 0 1 N N N -26.363 48.877 57.802 3.932 0.091 0.753 S7 BI 7 1O1 O8 O8 O 0 1 N N N -26.405 50.260 58.285 3.724 0.319 2.140 O8 BI 8 1O1 O9 O9 O 0 1 N N N -27.173 47.884 58.495 5.222 -0.022 0.168 O9 BI 9 1O1 N10 N10 N 0 1 N N N -24.717 48.286 57.740 3.164 1.323 -0.044 N10 BI 10 1O1 C11 C11 C 0 1 Y N N -23.740 48.842 56.808 1.830 1.604 0.231 C11 BI 11 1O1 C12 C12 C 0 1 Y N N -22.850 47.990 56.040 0.971 2.019 -0.798 C12 BI 12 1O1 C13 C13 C 0 1 Y N N -21.910 48.593 55.142 -0.369 2.298 -0.510 C13 BI 13 1O1 C14 C14 C 0 1 Y N N -21.866 50.007 54.954 -0.837 2.163 0.783 C14 BI 14 1O1 C15 C15 C 0 1 Y N N -22.754 50.832 55.715 0.019 1.751 1.799 C15 BI 15 1O1 C16 C16 C 0 1 Y N N -23.684 50.253 56.613 1.341 1.468 1.525 C16 BI 16 1O1 C17 C17 C 0 1 N N N -22.880 46.512 56.212 1.477 2.161 -2.174 C17 BI 17 1O1 O18 O18 O 0 1 N N N -21.778 45.877 55.767 2.642 1.918 -2.420 O18 BI 18 1O1 O19 O19 O 0 1 N N N -23.809 45.888 56.705 0.649 2.560 -3.159 O19 BI 19 1O1 O20 O20 O 0 1 N N N -20.906 50.394 54.029 -2.139 2.435 1.064 O20 BI 20 1O1 C21 C21 C 0 1 Y N N -20.526 51.804 54.106 -3.070 1.508 0.726 C21 BI 21 1O1 C22 C22 C 0 1 Y N N -21.031 52.739 53.128 -4.404 1.708 1.066 C22 BI 22 1O1 C23 C23 C 0 1 Y N N -20.652 54.131 53.200 -5.352 0.770 0.725 C23 BI 23 1O1 C24 C24 C 0 1 Y N N -19.766 54.593 54.254 -4.972 -0.386 0.036 C24 BI 24 1O1 C25 C25 C 0 1 Y N N -19.262 53.649 55.231 -3.631 -0.583 -0.304 C25 BI 25 1O1 C26 C26 C 0 1 Y N N -19.635 52.266 55.160 -2.690 0.363 0.035 C26 BI 26 1O1 C27 C27 C 0 1 N N N -19.388 55.914 54.331 -5.984 -1.393 -0.331 C27 BI 27 1O1 C28 C28 C 0 1 N N N -28.417 48.825 52.031 1.010 -5.016 -0.584 C28 BI 28 1O1 O29 O29 O 0 1 N N N -18.245 56.328 54.589 -5.616 -2.507 -0.996 O29 BI 29 1O1 O30 O30 O 0 1 N N N -20.410 56.749 54.083 -7.149 -1.220 -0.034 O30 BI 30 1O1 H1 H1 H 0 1 N N N -27.438 46.732 56.134 4.280 -1.816 -1.357 H1 BI 31 1O1 H2 H2 H 0 1 N N N -28.270 46.721 53.776 3.087 -3.900 -1.902 H2 BI 32 1O1 H3 H3 H 0 1 N N N -27.438 50.962 53.429 0.537 -3.323 1.467 H3 BI 33 1O1 H4 H4 H 0 1 N N N -26.610 50.992 55.786 1.728 -1.238 2.012 H4 BI 34 1O1 H5 H5 H 0 1 N N N -24.776 47.309 57.537 3.644 1.849 -0.702 H5 BI 35 1O1 H6 H6 H 0 1 N N N -21.221 47.965 54.597 -1.036 2.618 -1.296 H6 BI 36 1O1 H7 H7 H 0 1 N N N -22.715 51.906 55.604 -0.354 1.648 2.807 H7 BI 37 1O1 H8 H8 H 0 1 N N N -24.362 50.892 57.159 2.000 1.149 2.319 H8 BI 38 1O1 H9 H9 H 0 1 N N N -23.604 44.960 56.704 1.027 2.638 -4.045 H9 BI 39 1O1 H10 H10 H 0 1 N N N -21.691 52.398 52.344 -4.696 2.601 1.599 H10 BI 40 1O1 H11 H11 H 0 1 N N N -21.029 54.830 52.468 -6.387 0.926 0.990 H11 BI 41 1O1 H12 H12 H 0 1 N N N -18.603 53.988 56.016 -3.333 -1.475 -0.837 H12 BI 42 1O1 H13 H13 H 0 1 N N N -19.254 51.567 55.890 -1.654 0.213 -0.231 H13 BI 43 1O1 H14 H14 H 0 1 N N N -27.584 48.606 51.347 0.177 -4.795 -1.252 H14 BI 44 1O1 H15 H15 H 0 1 N N N -29.190 48.050 51.927 1.695 -5.708 -1.074 H15 BI 45 1O1 H16 H16 H 0 1 N N N -28.846 49.807 51.783 0.631 -5.468 0.333 H16 BI 46 1O1 H17 H17 H 0 1 N N N -18.241 57.278 54.576 -6.315 -3.138 -1.214 H17 BI 47 # 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 1O1 C28 C3 SING N N 1 1O1 C22 C23 DOUB Y N 2 1O1 C22 C21 SING Y N 3 1O1 C23 C24 SING Y N 4 1O1 C3 C4 DOUB Y N 5 1O1 C3 C2 SING Y N 6 1O1 C4 C5 SING Y N 7 1O1 O20 C21 SING N N 8 1O1 O20 C14 SING N N 9 1O1 O30 C27 DOUB N N 10 1O1 C21 C26 DOUB Y N 11 1O1 C2 C1 DOUB Y N 12 1O1 C24 C27 SING N N 13 1O1 C24 C25 DOUB Y N 14 1O1 C27 O29 SING N N 15 1O1 C14 C13 DOUB Y N 16 1O1 C14 C15 SING Y N 17 1O1 C13 C12 SING Y N 18 1O1 C26 C25 SING Y N 19 1O1 C5 C6 DOUB Y N 20 1O1 C1 C6 SING Y N 21 1O1 C15 C16 DOUB Y N 22 1O1 O18 C17 DOUB N N 23 1O1 C12 C17 SING N N 24 1O1 C12 C11 DOUB Y N 25 1O1 C6 S7 SING N N 26 1O1 C17 O19 SING N N 27 1O1 C16 C11 SING Y N 28 1O1 C11 N10 SING N N 29 1O1 N10 S7 SING N N 30 1O1 S7 O8 DOUB N N 31 1O1 S7 O9 DOUB N N 32 1O1 C1 H1 SING N N 33 1O1 C2 H2 SING N N 34 1O1 C4 H3 SING N N 35 1O1 C5 H4 SING N N 36 1O1 N10 H5 SING N N 37 1O1 C13 H6 SING N N 38 1O1 C15 H7 SING N N 39 1O1 C16 H8 SING N N 40 1O1 O19 H9 SING N N 41 1O1 C22 H10 SING N N 42 1O1 C23 H11 SING N N 43 1O1 C25 H12 SING N N 44 1O1 C26 H13 SING N N 45 1O1 C28 H14 SING N N 46 1O1 C28 H15 SING N N 47 1O1 C28 H16 SING N N 48 1O1 O29 H17 SING N N 49 # 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 1O1 SMILES ACDLabs 12.01 "O=S(=O)(Nc2ccc(Oc1ccc(C(=O)O)cc1)cc2C(=O)O)c3ccc(cc3)C" 1O1 InChI InChI 1.03 "InChI=1S/C21H17NO7S/c1-13-2-9-17(10-3-13)30(27,28)22-19-11-8-16(12-18(19)21(25)26)29-15-6-4-14(5-7-15)20(23)24/h2-12,22H,1H3,(H,23,24)(H,25,26)" 1O1 InChIKey InChI 1.03 ZZUNAJGLWXHEFZ-UHFFFAOYSA-N 1O1 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O" 1O1 SMILES CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(cc3)C(O)=O)cc2C(O)=O" 1O1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O" 1O1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccc(cc3)C(=O)O" # 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 1O1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino}benzoic acid" 1O1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-carboxyphenoxy)-2-[(4-methylphenyl)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 1O1 "Create component" 2013-04-08 RCSB 1O1 "Initial release" 2013-11-27 RCSB #