data_WNR
# 
_chem_comp.id                                    WNR 
_chem_comp.name                                  
;3-{[([1,1'-biphenyl]-2-yl)oxy]methyl}benzoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-15 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        304.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WNR 
_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        7G1E 
_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 
WNR C4  C1  C 0 1 Y N N 5.483 7.831  21.535 -1.911 -1.272 -0.042 C4  WNR 1  
WNR C5  C2  C 0 1 Y N N 6.315 8.245  22.622 -2.148 -2.630 -0.192 C5  WNR 2  
WNR C6  C3  C 0 1 Y N N 5.948 7.846  23.846 -3.423 -3.083 -0.470 C6  WNR 3  
WNR C8  C4  C 0 1 Y N N 7.749 9.163  18.018 2.057  -0.914 1.971  C8  WNR 4  
WNR C10 C5  C 0 1 Y N N 6.495 6.959  17.581 2.506  -0.736 -0.375 C10 WNR 5  
WNR C13 C6  C 0 1 Y N N 7.707 9.511  16.643 3.260  -0.293 2.258  C13 WNR 6  
WNR C17 C7  C 0 1 N N N 7.251 7.786  19.888 0.370  -1.811 0.354  C17 WNR 7  
WNR C20 C8  C 0 1 Y N N 1.961 4.845  19.629 -2.950 3.337  -0.822 C20 WNR 8  
WNR C21 C9  C 0 1 Y N N 1.528 5.689  18.615 -2.267 3.804  0.286  C21 WNR 9  
WNR C22 C10 C 0 1 Y N N 1.994 7.025  18.567 -1.806 2.919  1.244  C22 WNR 10 
WNR C1  C11 C 0 1 Y N N 4.832 7.061  24.109 -4.470 -2.187 -0.603 C1  WNR 11 
WNR C2  C12 C 0 1 Y N N 3.994 6.665  23.061 -4.247 -0.832 -0.456 C2  WNR 12 
WNR C3  C13 C 0 1 Y N N 4.300 7.056  21.723 -2.967 -0.365 -0.169 C3  WNR 13 
WNR O7  O1  O 0 1 N N N 5.810 8.134  20.250 -0.658 -0.826 0.232  O7  WNR 14 
WNR C9  C14 C 0 1 Y N N 7.203 7.915  18.420 1.682  -1.134 0.658  C9  WNR 15 
WNR C11 C15 C 0 1 Y N N 6.532 7.280  16.218 3.720  -0.108 -0.092 C11 WNR 16 
WNR C12 C16 C 0 1 Y N N 7.178 8.563  15.844 4.093  0.111  1.236  C12 WNR 17 
WNR C14 C17 C 0 1 N N N 5.868 6.404  15.252 4.608  0.321  -1.192 C14 WNR 18 
WNR O15 O2  O 0 1 N N N 5.824 5.206  15.260 4.281  0.128  -2.346 O15 WNR 19 
WNR O16 O3  O 0 1 N N N 5.384 7.214  14.173 5.780  0.925  -0.916 O16 WNR 20 
WNR C18 C18 C 0 1 Y N N 3.355 6.618  20.635 -2.723 1.089  -0.011 C18 WNR 21 
WNR C19 C19 C 0 1 Y N N 2.874 5.304  20.624 -3.180 1.985  -0.976 C19 WNR 22 
WNR C23 C20 C 0 1 Y N N 2.913 7.529  19.544 -2.025 1.564  1.099  C23 WNR 23 
WNR H1  H1  H 0 1 N N N 7.196 8.850  22.463 -1.336 -3.334 -0.090 H1  WNR 24 
WNR H2  H2  H 0 1 N N N 6.558 8.154  24.682 -3.605 -4.141 -0.586 H2  WNR 25 
WNR H3  H3  H 0 1 N N N 8.187 9.833  18.743 1.411  -1.232 2.775  H3  WNR 26 
WNR H4  H4  H 0 1 N N N 5.991 6.087  17.971 2.212  -0.909 -1.400 H4  WNR 27 
WNR H5  H5  H 0 1 N N N 8.069 10.457 16.268 3.547  -0.124 3.286  H5  WNR 28 
WNR H6  H6  H 0 1 N N N 7.964 8.495  20.334 0.121  -2.499 1.162  H6  WNR 29 
WNR H7  H7  H 0 1 N N N 7.511 6.763  20.197 0.455  -2.365 -0.581 H7  WNR 30 
WNR H8  H8  H 0 1 N N N 1.602 3.827  19.665 -3.308 4.032  -1.568 H8  WNR 31 
WNR H9  H9  H 0 1 N N N 0.839 5.328  17.866 -2.093 4.863  0.404  H9  WNR 32 
WNR H10 H10 H 0 1 N N N 1.650 7.677  17.778 -1.274 3.289  2.108  H10 WNR 33 
WNR H11 H11 H 0 1 N N N 4.612 6.757  25.122 -5.463 -2.548 -0.825 H11 WNR 34 
WNR H12 H12 H 0 1 N N N 3.119 6.066  23.264 -5.066 -0.136 -0.560 H12 WNR 35 
WNR H13 H13 H 0 1 N N N 7.232 8.765  14.784 5.032  0.595  1.462  H13 WNR 36 
WNR H14 H14 H 0 1 N N N 5.034 6.655  13.489 6.326  1.188  -1.669 H14 WNR 37 
WNR H15 H15 H 0 1 N N N 3.203 4.618  21.390 -3.720 1.622  -1.837 H15 WNR 38 
WNR H16 H16 H 0 1 N N N 3.276 8.545  19.490 -1.665 0.874  1.847  H16 WNR 39 
# 
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 
WNR C1  C2  DOUB Y N 1  
WNR C1  C6  SING Y N 2  
WNR C2  C3  SING Y N 3  
WNR C3  C4  DOUB Y N 4  
WNR C3  C18 SING N N 5  
WNR C4  C5  SING Y N 6  
WNR C4  O7  SING N N 7  
WNR C5  C6  DOUB Y N 8  
WNR O7  C17 SING N N 9  
WNR C8  C9  DOUB Y N 10 
WNR C8  C13 SING Y N 11 
WNR C9  C10 SING Y N 12 
WNR C9  C17 SING N N 13 
WNR C10 C11 DOUB Y N 14 
WNR C11 C12 SING Y N 15 
WNR C11 C14 SING N N 16 
WNR C12 C13 DOUB Y N 17 
WNR C14 O15 DOUB N N 18 
WNR C14 O16 SING N N 19 
WNR C18 C19 DOUB Y N 20 
WNR C18 C23 SING Y N 21 
WNR C19 C20 SING Y N 22 
WNR C20 C21 DOUB Y N 23 
WNR C21 C22 SING Y N 24 
WNR C22 C23 DOUB Y N 25 
WNR C5  H1  SING N N 26 
WNR C6  H2  SING N N 27 
WNR C8  H3  SING N N 28 
WNR C10 H4  SING N N 29 
WNR C13 H5  SING N N 30 
WNR C17 H6  SING N N 31 
WNR C17 H7  SING N N 32 
WNR C20 H8  SING N N 33 
WNR C21 H9  SING N N 34 
WNR C22 H10 SING N N 35 
WNR C1  H11 SING N N 36 
WNR C2  H12 SING N N 37 
WNR C12 H13 SING N N 38 
WNR O16 H14 SING N N 39 
WNR C19 H15 SING N N 40 
WNR C23 H16 SING N N 41 
# 
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 
WNR SMILES           ACDLabs              12.01 "O=C(O)c1cccc(COc2ccccc2c2ccccc2)c1"                                                                            
WNR InChI            InChI                1.06  "InChI=1S/C20H16O3/c21-20(22)17-10-6-7-15(13-17)14-23-19-12-5-4-11-18(19)16-8-2-1-3-9-16/h1-13H,14H2,(H,21,22)" 
WNR InChIKey         InChI                1.06  HNMWSWXILWCSMH-UHFFFAOYSA-N                                                                                     
WNR SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(COc2ccccc2c3ccccc3)c1"                                                                            
WNR SMILES           CACTVS               3.385 "OC(=O)c1cccc(COc2ccccc2c3ccccc3)c1"                                                                            
WNR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccccc2OCc3cccc(c3)C(=O)O"                                                                          
WNR SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2ccccc2OCc3cccc(c3)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 
WNR "SYSTEMATIC NAME" ACDLabs              12.01 
;3-{[([1,1'-biphenyl]-2-yl)oxy]methyl}benzoic acid
;
WNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(2-phenylphenoxy)methyl]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 
WNR "Create component" 2023-05-15 RCSB 
WNR "Initial release"  2023-06-14 RCSB 
# 
