data_WRW
# 
_chem_comp.id                                    WRW 
_chem_comp.name                                  "4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H18 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1,3,5-Tris(4-carboxyphenyl)benzene" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-16 
_chem_comp.pdbx_modified_date                    2023-12-01 
_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                        438.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WRW 
_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        8WMG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
WRW C33 C1  C 0 1 Y N N N N N 22.038 3.896  4.236  -1.317 -0.452 -0.009 C33  WRW 1  
WRW C28 C2  C 0 1 Y N N N N N 20.777 3.793  3.582  -1.050 0.915  -0.006 C28  WRW 2  
WRW C10 C3  C 0 1 Y N N N N N 19.551 4.407  4.202  -2.169 1.888  -0.003 C10  WRW 3  
WRW C15 C4  C 0 1 Y N N N N N 18.309 3.949  3.949  -3.488 1.435  0.001  C15  WRW 4  
WRW C14 C5  C 0 1 Y N N N N N 17.187 4.560  4.478  -4.527 2.338  0.004  C14  WRW 5  
WRW C13 C6  C 0 1 Y N N N N N 17.210 5.656  5.275  -4.260 3.710  0.002  C13  WRW 6  
WRW C12 C7  C 0 1 Y N N N N N 18.475 6.210  5.490  -2.938 4.163  -0.003 C12  WRW 7  
WRW C11 C8  C 0 1 Y N N N N N 19.629 5.606  4.948  -1.901 3.257  -0.000 C11  WRW 8  
WRW C32 C9  C 0 1 Y N N N N N 23.184 3.370  3.669  -0.267 -1.367 -0.006 C32  WRW 9  
WRW C22 C10 C 0 1 Y N N N N N 24.495 3.523  4.337  -0.551 -2.822 -0.003 C22  WRW 10 
WRW C27 C11 C 0 1 Y N N N N N 24.777 4.716  5.081  0.501  -3.738 0.001  C27  WRW 11 
WRW C26 C12 C 0 1 Y N N N N N 26.026 4.861  5.685  0.239  -5.089 0.003  C26  WRW 12 
WRW C25 C13 C 0 1 Y N N N N N 26.967 3.836  5.527  -1.083 -5.544 0.002  C25  WRW 13 
WRW C24 C14 C 0 1 Y N N N N N 26.686 2.675  4.775  -2.136 -4.625 -0.002 C24  WRW 14 
WRW C23 C15 C 0 1 Y N N N N N 25.462 2.535  4.179  -1.871 -3.275 0.002  C23  WRW 15 
WRW C31 C16 C 0 1 Y N N N N N 23.068 2.789  2.408  1.050  -0.915 -0.005 C31  WRW 16 
WRW C30 C17 C 0 1 Y N N N N N 21.835 2.681  1.757  1.317  0.452  -0.007 C30  WRW 17 
WRW C29 C18 C 0 1 Y N N N N N 20.698 3.168  2.351  0.267  1.367  -0.004 C29  WRW 18 
WRW C16 C19 C 0 1 Y N N N N N 21.787 2.098  0.370  2.720  0.934  -0.005 C16  WRW 19 
WRW C21 C20 C 0 1 Y N N N N N 22.963 1.901  -0.347 3.771  0.017  -0.008 C21  WRW 20 
WRW C20 C21 C 0 1 Y N N N N N 22.965 1.336  -1.614 5.074  0.463  -0.006 C20  WRW 21 
WRW C19 C22 C 0 1 Y N N N N N 21.798 1.070  -2.292 5.342  1.834  -0.002 C19  WRW 22 
WRW C18 C23 C 0 1 Y N N N N N 20.638 1.321  -1.636 4.288  2.751  0.001  C18  WRW 23 
WRW C17 C24 C 0 1 Y N N N N N 20.619 1.823  -0.332 2.987  2.303  -0.007 C17  WRW 24 
WRW C3T C25 C 0 1 N N N N N N 15.905 6.247  5.832  -5.373 4.679  0.004  C3T  WRW 25 
WRW O2T O1  O 0 1 N N N N N N 15.929 7.423  6.071  -6.522 4.284  0.007  O2T  WRW 26 
WRW C3U C26 C 0 0 N N N N N N 28.294 3.862  6.187  -1.366 -6.992 0.004  C3T2 WRW 27 
WRW O2U O2  O 0 0 N N N N N N 28.822 2.810  6.673  -0.449 -7.790 0.007  O2T2 WRW 28 
WRW C3V C27 C 0 0 N N N N N N 21.753 0.456  -3.657 6.738  2.313  0.006  C3T3 WRW 29 
WRW O2V O3  O 0 0 N N N N N N 20.680 -0.029 -3.972 6.971  3.506  0.015  O2T3 WRW 30 
WRW H1  H1  H 0 1 N N N N N N 22.100 4.394  5.192  -2.339 -0.803 -0.010 H1   WRW 31 
WRW H2  H2  H 0 1 N N N N N N 18.187 3.082  3.317  -3.694 0.375  0.003  H2   WRW 32 
WRW H3  H3  H 0 1 N N N N N N 16.224 4.134  4.239  -5.548 1.986  0.007  H3   WRW 33 
WRW H4  H4  H 0 1 N N N N N N 18.570 7.111  6.078  -2.730 5.222  -0.004 H4   WRW 34 
WRW H5  H5  H 0 1 N N N N N N 20.592 6.069  5.106  -0.879 3.607  0.001  H5   WRW 35 
WRW H6  H6  H 0 1 N N N N N N 24.032 5.492  5.173  1.523  -3.386 0.001  H6   WRW 36 
WRW H7  H7  H 0 1 N N N N N N 26.262 5.743  6.261  1.054  -5.798 0.005  H7   WRW 37 
WRW H8  H8  H 0 1 N N N N N N 27.433 1.902  4.671  -3.158 -4.975 -0.003 H8   WRW 38 
WRW H9  H9  H 0 1 N N N N N N 25.247 1.658  3.586  -2.685 -2.565 0.003  H9   WRW 39 
WRW H10 H10 H 0 1 N N N N N N 23.954 2.412  1.920  1.865  -1.624 -0.002 H10  WRW 40 
WRW H11 H11 H 0 1 N N N N N N 19.743 3.063  1.858  0.474  2.427  -0.006 H11  WRW 41 
WRW H12 H12 H 0 1 N N N N N N 23.902 2.197  0.096  3.563  -1.043 -0.011 H12  WRW 42 
WRW H13 H13 H 0 1 N N N N N N 23.909 1.098  -2.081 5.888  -0.247 -0.008 H13  WRW 43 
WRW H14 H14 H 0 1 N N N N N N 19.701 1.127  -2.136 4.494  3.812  0.004  H14  WRW 44 
WRW H15 H15 H 0 1 N N N N N N 19.667 2.003  0.145  2.171  3.012  -0.005 H15  WRW 45 
WRW O1  O4  O 0 1 N Y N N N N 28.888 5.042  6.327  -2.640 -7.430 0.003  O1   WRW 46 
WRW O2  O5  O 0 1 N Y N N N N 14.717 5.658  6.090  -5.115 6.001  0.002  O2   WRW 47 
WRW O3  O6  O 0 1 N Y N N N N 22.833 0.395  -4.391 7.754  1.429  0.004  O3   WRW 48 
WRW H16 H16 H 0 1 N N N N N N 29.697 4.934  6.813  -2.775 -8.387 0.004  H16  WRW 49 
WRW H17 H17 H 0 1 N N N N N N 14.107 6.306  6.422  -5.876 6.597  0.003  H17  WRW 50 
WRW H18 H18 H 0 1 N N N N N N 22.645 -0.080 -5.192 8.651  1.790  0.009  H18  WRW 51 
# 
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 
WRW O2V C3V DOUB N N 1  
WRW C3V C19 SING N N 2  
WRW C19 C18 DOUB Y N 3  
WRW C19 C20 SING Y N 4  
WRW C18 C17 SING Y N 5  
WRW C20 C21 DOUB Y N 6  
WRW C21 C16 SING Y N 7  
WRW C17 C16 DOUB Y N 8  
WRW C16 C30 SING N N 9  
WRW C30 C29 DOUB Y N 10 
WRW C30 C31 SING Y N 11 
WRW C29 C28 SING Y N 12 
WRW C31 C32 DOUB Y N 13 
WRW C28 C10 SING N N 14 
WRW C28 C33 DOUB Y N 15 
WRW C32 C33 SING Y N 16 
WRW C32 C22 SING N N 17 
WRW C15 C10 DOUB Y N 18 
WRW C15 C14 SING Y N 19 
WRW C23 C22 DOUB Y N 20 
WRW C23 C24 SING Y N 21 
WRW C10 C11 SING Y N 22 
WRW C22 C27 SING Y N 23 
WRW C14 C13 DOUB Y N 24 
WRW C24 C25 DOUB Y N 25 
WRW C11 C12 DOUB Y N 26 
WRW C27 C26 DOUB Y N 27 
WRW C13 C12 SING Y N 28 
WRW C13 C3T SING N N 29 
WRW C25 C26 SING Y N 30 
WRW C25 C3U SING N N 31 
WRW C3T O2T DOUB N N 32 
WRW C3U O2U DOUB N N 33 
WRW C33 H1  SING N N 34 
WRW C15 H2  SING N N 35 
WRW C14 H3  SING N N 36 
WRW C12 H4  SING N N 37 
WRW C11 H5  SING N N 38 
WRW C27 H6  SING N N 39 
WRW C26 H7  SING N N 40 
WRW C24 H8  SING N N 41 
WRW C23 H9  SING N N 42 
WRW C31 H10 SING N N 43 
WRW C29 H11 SING N N 44 
WRW C21 H12 SING N N 45 
WRW C20 H13 SING N N 46 
WRW C18 H14 SING N N 47 
WRW C17 H15 SING N N 48 
WRW C3U O1  SING N N 49 
WRW C3T O2  SING N N 50 
WRW C3V O3  SING N N 51 
WRW O1  H16 SING N N 52 
WRW O2  H17 SING N N 53 
WRW O3  H18 SING N N 54 
# 
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 
WRW InChI            InChI                1.06  "InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)" 
WRW InChIKey         InChI                1.06  SATWKVZGMWCXOJ-UHFFFAOYSA-N                                                                                                                                   
WRW SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1)c2cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)=O"                                                                                                
WRW SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1)c2cc(cc(c2)c3ccc(cc3)C(O)=O)c4ccc(cc4)C(O)=O"                                                                                                
WRW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4ccc(cc4)C(=O)O)C(=O)O"                                                                                                
WRW SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc(cc(c2)c3ccc(cc3)C(=O)O)c4ccc(cc4)C(=O)O)C(=O)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           WRW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[3,5-bis(4-carboxyphenyl)phenyl]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 
WRW "Create component" 2023-10-16 PDBC 
WRW "Initial release"  2023-12-06 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      WRW 
_pdbx_chem_comp_synonyms.name         "1,3,5-Tris(4-carboxyphenyl)benzene" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
