data_7VK
# 
_chem_comp.id                                    7VK 
_chem_comp.name                                  "2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H20 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-09 
_chem_comp.pdbx_modified_date                    2022-12-16 
_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                        496.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7VK 
_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        7POE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
7VK O1  O1  O 0 1 N N N 40.767 14.018 0.768  5.751  -0.473 -2.197 O1  7VK 1  
7VK C7  C1  C 0 1 N N N 41.449 12.444 -2.531 4.468  0.590  0.996  C7  7VK 2  
7VK O2  O2  O 0 1 N N N 41.938 12.629 -3.643 5.017  0.818  2.057  O2  7VK 3  
7VK C3  C2  C 0 1 Y N N 44.086 16.669 -1.406 8.459  -2.385 1.179  C3  7VK 4  
7VK C4  C3  C 0 1 Y N N 44.349 15.692 -2.343 7.573  -1.992 2.169  C4  7VK 5  
7VK C5  C4  C 0 1 Y N N 43.627 14.511 -2.344 6.410  -1.324 1.842  C5  7VK 6  
7VK C6  C5  C 0 1 Y N N 42.627 14.304 -1.396 6.121  -1.042 0.513  C6  7VK 7  
7VK C1  C6  C 0 1 Y N N 42.376 15.290 -0.421 7.016  -1.439 -0.492 C1  7VK 8  
7VK C2  C7  C 0 1 Y N N 43.107 16.474 -0.449 8.189  -2.114 -0.144 C2  7VK 9  
7VK O3  O3  O 0 1 N N N 37.175 8.770  -1.973 -0.048 3.545  -0.513 O3  7VK 10 
7VK C8  C8  C 0 1 Y N N 40.373 11.428 -2.326 3.279  1.368  0.598  C8  7VK 11 
7VK O4  O4  O 0 1 N N N 35.610 7.249  4.013  -6.072 1.707  -0.355 O4  7VK 12 
7VK C9  C9  C 0 1 Y N N 40.455 10.148 -2.862 2.646  1.108  -0.620 C9  7VK 13 
7VK N   N1  N 0 1 N N N 41.806 13.152 -1.434 4.949  -0.369 0.181  N   7VK 14 
7VK C   C10 C 0 1 N N N 41.383 15.104 0.698  6.720  -1.146 -1.906 C   7VK 15 
7VK O   O5  O 0 1 N N N 41.237 16.054 1.508  7.524  -1.625 -2.876 O   7VK 16 
7VK C10 C11 C 0 1 Y N N 39.412 9.251  -2.718 1.536  1.836  -0.987 C10 7VK 17 
7VK C11 C12 C 0 1 Y N N 38.269 9.632  -2.033 1.046  2.829  -0.148 C11 7VK 18 
7VK C12 C13 C 0 1 Y N N 36.769 8.235  -0.754 -1.262 2.947  -0.417 C12 7VK 19 
7VK C13 C14 C 0 1 Y N N 37.357 8.638  0.433  -2.416 3.672  -0.691 C13 7VK 20 
7VK C14 C15 C 0 1 Y N N 36.914 8.109  1.632  -3.650 3.069  -0.594 C14 7VK 21 
7VK C15 C16 C 0 1 Y N N 35.886 7.175  1.661  -3.741 1.725  -0.220 C15 7VK 22 
7VK C16 C17 C 0 1 N N N 35.445 6.615  2.975  -5.062 1.074  -0.115 C16 7VK 23 
7VK C17 C18 C 0 1 Y N N 34.296 4.665  4.007  -6.387 -0.854 0.277  C17 7VK 24 
7VK C18 C19 C 0 1 Y N N 34.261 5.191  5.298  -7.542 -0.116 0.500  C18 7VK 25 
7VK C19 C20 C 0 1 Y N N 33.680 4.470  6.327  -8.771 -0.744 0.526  C19 7VK 26 
7VK C20 C21 C 0 1 Y N N 33.129 3.230  6.084  -8.862 -2.113 0.330  C20 7VK 27 
7VK C21 C22 C 0 1 Y N N 33.156 2.689  4.810  -7.728 -2.862 0.108  C21 7VK 28 
7VK C22 C23 C 0 1 Y N N 33.743 3.392  3.758  -6.477 -2.240 0.078  C22 7VK 29 
7VK C23 C24 C 0 1 N N N 33.770 2.733  2.403  -5.259 -3.035 -0.159 C23 7VK 30 
7VK C24 C25 C 0 1 Y N N 35.309 6.778  0.460  -2.579 0.999  0.055  C24 7VK 31 
7VK C25 C26 C 0 1 Y N N 35.747 7.300  -0.743 -1.349 1.608  -0.049 C25 7VK 32 
7VK C26 C27 C 0 1 Y N N 38.182 10.896 -1.473 1.672  3.092  1.065  C26 7VK 33 
7VK C27 C28 C 0 1 Y N N 39.231 11.785 -1.619 2.779  2.364  1.442  C27 7VK 34 
7VK N1  N2  N 0 1 N N N 34.869 5.388  2.932  -5.148 -0.221 0.246  N1  7VK 35 
7VK O5  O6  O 0 1 N N N 34.294 3.356  1.455  -4.166 -2.507 -0.094 O5  7VK 36 
7VK O6  O7  O 0 1 N N N 33.263 1.587  2.303  -5.356 -4.348 -0.447 O6  7VK 37 
7VK H1  H1  H 0 1 N N N 44.648 17.591 -1.420 9.368  -2.903 1.447  H1  7VK 38 
7VK H2  H2  H 0 1 N N N 45.123 15.849 -3.080 7.793  -2.209 3.204  H2  7VK 39 
7VK H3  H3  H 0 1 N N N 43.839 13.750 -3.080 5.725  -1.021 2.620  H3  7VK 40 
7VK H   H4  H 0 1 N N N 42.909 17.245 0.281  8.885  -2.419 -0.912 H   7VK 41 
7VK H5  H5  H 0 1 N N N 41.344 9.850  -3.398 3.027  0.337  -1.273 H5  7VK 42 
7VK H4  H6  H 0 1 N N N 41.452 12.826 -0.557 4.478  -0.591 -0.638 H4  7VK 43 
7VK H18 H7  H 0 1 N N N 40.595 15.814 2.166  7.289  -1.407 -3.788 H18 7VK 44 
7VK H6  H8  H 0 1 N N N 39.488 8.259  -3.137 1.047  1.635  -1.929 H6  7VK 45 
7VK H7  H9  H 0 1 N N N 38.158 9.362  0.423  -2.345 4.710  -0.980 H7  7VK 46 
7VK H8  H10 H 0 1 N N N 37.373 8.426  2.557  -4.546 3.633  -0.807 H8  7VK 47 
7VK H10 H11 H 0 1 N N N 34.688 6.163  5.495  -7.479 0.952  0.654  H10 7VK 48 
7VK H11 H12 H 0 1 N N N 33.658 4.881  7.325  -9.666 -0.166 0.700  H11 7VK 49 
7VK H12 H13 H 0 1 N N N 32.674 2.677  6.892  -9.828 -2.595 0.352  H12 7VK 50 
7VK H13 H14 H 0 1 N N N 32.720 1.717  4.630  -7.805 -3.929 -0.043 H13 7VK 51 
7VK H14 H15 H 0 1 N N N 34.509 6.053  0.467  -2.646 -0.039 0.345  H14 7VK 52 
7VK H15 H16 H 0 1 N N N 35.294 6.980  -1.670 -0.450 1.047  0.158  H15 7VK 53 
7VK H16 H17 H 0 1 N N N 37.298 11.186 -0.924 1.288  3.864  1.714  H16 7VK 54 
7VK H17 H18 H 0 1 N N N 39.162 12.769 -1.178 3.262  2.565  2.387  H17 7VK 55 
7VK H9  H19 H 0 1 N N N 34.846 4.942  2.037  -4.346 -0.713 0.484  H9  7VK 56 
7VK H19 H20 H 0 1 N N N 33.343 1.282  1.407  -4.530 -4.828 -0.594 H19 7VK 57 
# 
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 
7VK O2  C7  DOUB N N 1  
7VK C9  C10 DOUB Y N 2  
7VK C9  C8  SING Y N 3  
7VK C10 C11 SING Y N 4  
7VK C7  C8  SING N N 5  
7VK C7  N   SING N N 6  
7VK C5  C4  DOUB Y N 7  
7VK C5  C6  SING Y N 8  
7VK C4  C3  SING Y N 9  
7VK C8  C27 DOUB Y N 10 
7VK C11 O3  SING N N 11 
7VK C11 C26 DOUB Y N 12 
7VK O3  C12 SING N N 13 
7VK C27 C26 SING Y N 14 
7VK N   C6  SING N N 15 
7VK C3  C2  DOUB Y N 16 
7VK C6  C1  DOUB Y N 17 
7VK C12 C25 DOUB Y N 18 
7VK C12 C13 SING Y N 19 
7VK C25 C24 SING Y N 20 
7VK C2  C1  SING Y N 21 
7VK C1  C   SING N N 22 
7VK C13 C14 DOUB Y N 23 
7VK C24 C15 DOUB Y N 24 
7VK C   O1  DOUB N N 25 
7VK C   O   SING N N 26 
7VK O5  C23 DOUB N N 27 
7VK C14 C15 SING Y N 28 
7VK C15 C16 SING N N 29 
7VK O6  C23 SING N N 30 
7VK C23 C22 SING N N 31 
7VK N1  C16 SING N N 32 
7VK N1  C17 SING N N 33 
7VK C16 O4  DOUB N N 34 
7VK C22 C17 DOUB Y N 35 
7VK C22 C21 SING Y N 36 
7VK C17 C18 SING Y N 37 
7VK C21 C20 DOUB Y N 38 
7VK C18 C19 DOUB Y N 39 
7VK C20 C19 SING Y N 40 
7VK C3  H1  SING N N 41 
7VK C4  H2  SING N N 42 
7VK C5  H3  SING N N 43 
7VK C2  H   SING N N 44 
7VK C9  H5  SING N N 45 
7VK N   H4  SING N N 46 
7VK O   H18 SING N N 47 
7VK C10 H6  SING N N 48 
7VK C13 H7  SING N N 49 
7VK C14 H8  SING N N 50 
7VK C18 H10 SING N N 51 
7VK C19 H11 SING N N 52 
7VK C20 H12 SING N N 53 
7VK C21 H13 SING N N 54 
7VK C24 H14 SING N N 55 
7VK C25 H15 SING N N 56 
7VK C26 H16 SING N N 57 
7VK C27 H17 SING N N 58 
7VK N1  H9  SING N N 59 
7VK O6  H19 SING N N 60 
# 
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 
7VK InChI            InChI                1.03  "InChI=1S/C28H20N2O7/c31-25(29-23-7-3-1-5-21(23)27(33)34)17-9-13-19(14-10-17)37-20-15-11-18(12-16-20)26(32)30-24-8-4-2-6-22(24)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)" 
7VK InChIKey         InChI                1.03  UIRNMCRFFYWCBB-UHFFFAOYSA-N                                                                                                                                                          
7VK SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1NC(=O)c2ccc(Oc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)cc2"                                                                                                                      
7VK SMILES           CACTVS               3.385 "OC(=O)c1ccccc1NC(=O)c2ccc(Oc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)cc2"                                                                                                                      
7VK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Oc3ccc(cc3)C(=O)Nc4ccccc4C(=O)O"                                                                                                                  
7VK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Oc3ccc(cc3)C(=O)Nc4ccccc4C(=O)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           7VK 
_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        "2-[[4-[4-[(2-carboxyphenyl)carbamoyl]phenoxy]phenyl]carbonylamino]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 
7VK "Create component" 2021-09-09 PDBE 
7VK "Initial release"  2022-12-21 RCSB 
# 
