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 
# 
