data_7HO
# 
_chem_comp.id                                    7HO 
_chem_comp.name                                  "2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H18 Cl N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-28 
_chem_comp.pdbx_modified_date                    2016-11-25 
_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                        455.845 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7HO 
_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        5TRJ 
_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 
7HO C13 C1  C  0 1 N N N 24.202 7.404  14.787 2.037  -2.507 0.867  C13 7HO 1  
7HO C18 C2  C  0 1 Y N N 22.924 10.436 12.948 4.838  -1.054 -1.206 C18 7HO 2  
7HO C17 C3  C  0 1 Y N N 23.671 10.373 11.793 5.399  -0.153 -0.318 C17 7HO 3  
7HO C16 C4  C  0 1 Y N N 24.711 9.481  11.668 4.870  -0.014 0.953  C16 7HO 4  
7HO C15 C5  C  0 1 Y N N 24.961 8.588  12.697 3.783  -0.775 1.335  C15 7HO 5  
7HO C19 C6  C  0 1 Y N N 23.191 9.543  13.970 3.750  -1.815 -0.822 C19 7HO 6  
7HO C20 C7  C  0 1 N N N 21.088 4.507  12.448 -1.589 0.132  -0.440 C20 7HO 7  
7HO C21 C8  C  0 1 Y N N 20.812 4.846  11.007 -1.671 1.286  -1.354 C21 7HO 8  
7HO C23 C9  C  0 1 Y N N 19.494 4.663  10.576 -1.801 1.085  -2.731 C23 7HO 9  
7HO C24 C10 C  0 1 Y N N 19.115 4.994  9.284  -1.877 2.168  -3.579 C24 7HO 10 
7HO C27 C11 C  0 1 Y N N 21.734 5.365  10.084 -1.624 2.592  -0.846 C27 7HO 11 
7HO CL1 CL1 CL 0 0 N N N 23.223 11.362 10.431 6.766  0.803  -0.800 CL1 7HO 12 
7HO C2  C12 C  0 1 Y N N 23.140 2.566  16.002 -2.684 -3.988 1.063  C2  7HO 13 
7HO C3  C13 C  0 1 Y N N 22.586 2.809  14.744 -2.694 -2.889 0.198  C3  7HO 14 
7HO C4  C14 C  0 1 Y N N 22.822 4.055  14.123 -1.497 -2.213 -0.078 C4  7HO 15 
7HO C5  C15 C  0 1 Y N N 23.579 5.035  14.793 -0.311 -2.643 0.513  C5  7HO 16 
7HO C6  C16 C  0 1 Y N N 24.118 4.765  16.046 -0.319 -3.731 1.367  C6  7HO 17 
7HO C7  C17 C  0 1 Y N N 23.911 3.528  16.633 -1.502 -4.400 1.639  C7  7HO 18 
7HO C8  C18 C  0 1 N N N 21.787 1.722  14.096 -3.956 -2.445 -0.421 C8  7HO 19 
7HO O9  O1  O  0 1 N N N 22.323 1.221  13.017 -5.098 -3.117 -0.177 O9  7HO 20 
7HO O10 O2  O  0 1 N N N 20.711 1.345  14.550 -3.966 -1.474 -1.150 O10 7HO 21 
7HO N11 N1  N  0 1 N N N 22.381 4.278  12.784 -1.495 -1.117 -0.938 N11 7HO 22 
7HO O12 O3  O  0 1 N N N 23.746 6.213  14.099 0.854  -1.993 0.250  O12 7HO 23 
7HO C14 C19 C  0 1 Y N N 24.169 8.570  13.837 3.223  -1.676 0.449  C14 7HO 24 
7HO O22 O4  O  0 1 N N N 20.174 4.446  13.263 -1.608 0.306  0.763  O22 7HO 25 
7HO C25 C20 C  0 1 Y N N 20.026 5.541  8.410  -1.824 3.457  -3.074 C25 7HO 26 
7HO C26 C21 C  0 1 Y N N 21.331 5.755  8.810  -1.702 3.671  -1.715 C26 7HO 27 
7HO O28 O5  O  0 1 N N N 23.055 5.304  10.446 -1.504 2.800  0.489  O28 7HO 28 
7HO C29 C22 C  0 1 N N N 23.945 4.572  9.591  -1.475 4.158  0.934  C29 7HO 29 
7HO C30 C23 C  0 1 N N N 25.079 5.496  9.255  -1.266 4.193  2.426  C30 7HO 30 
7HO O31 O6  O  0 1 N N N 25.021 6.632  9.903  -1.289 5.365  3.079  O31 7HO 31 
7HO O32 O7  O  0 1 N N N 25.902 5.252  8.413  -1.077 3.166  3.034  O32 7HO 32 
7HO H39 H1  H  0 1 N N N 25.231 7.251  15.145 1.929  -2.466 1.951  H39 7HO 33 
7HO H38 H2  H  0 1 N N N 23.543 7.609  15.643 2.189  -3.540 0.555  H38 7HO 34 
7HO H42 H3  H  0 1 N N N 22.141 11.172 13.054 5.248  -1.160 -2.199 H42 7HO 35 
7HO H41 H4  H  0 1 N N N 25.324 9.477  10.779 5.308  0.690  1.646  H41 7HO 36 
7HO H40 H5  H  0 1 N N N 25.785 7.895  12.611 3.370  -0.667 2.328  H40 7HO 37 
7HO H43 H6  H  0 1 N N N 22.627 9.605  14.889 3.310  -2.516 -1.515 H43 7HO 38 
7HO H44 H7  H  0 1 N N N 18.762 4.258  11.259 -1.842 0.082  -3.129 H44 7HO 39 
7HO H45 H8  H  0 1 N N N 18.099 4.821  8.962  -1.978 2.012  -4.643 H45 7HO 40 
7HO H33 H9  H  0 1 N N N 22.966 1.618  16.488 -3.603 -4.510 1.283  H33 7HO 41 
7HO H34 H10 H  0 1 N N N 24.697 5.518  16.560 0.602  -4.063 1.824  H34 7HO 42 
7HO H35 H11 H  0 1 N N N 24.356 3.311  17.593 -1.499 -5.246 2.311  H35 7HO 43 
7HO H36 H12 H  0 1 N N N 21.756 0.545  12.666 -5.041 -3.883 0.410  H36 7HO 44 
7HO H37 H13 H  0 1 N N N 23.064 4.265  12.053 -1.424 -1.253 -1.896 H37 7HO 45 
7HO H46 H14 H  0 1 N N N 19.720 5.804  7.408  -1.884 4.300  -3.746 H46 7HO 46 
7HO H47 H15 H  0 1 N N N 22.035 6.223  8.138  -1.661 4.678  -1.329 H47 7HO 47 
7HO H48 H16 H  0 1 N N N 23.422 4.265  8.673  -0.659 4.685  0.440  H48 7HO 48 
7HO H49 H17 H  0 1 N N N 24.324 3.681  10.113 -2.421 4.641  0.688  H49 7HO 49 
7HO H50 H18 H  0 1 N N N 25.716 7.205  9.602  -1.150 5.337  4.036  H50 7HO 50 
# 
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 
7HO C25 C26 DOUB Y N 1  
7HO C25 C24 SING Y N 2  
7HO O32 C30 DOUB N N 3  
7HO C26 C27 SING Y N 4  
7HO C30 C29 SING N N 5  
7HO C30 O31 SING N N 6  
7HO C24 C23 DOUB Y N 7  
7HO C29 O28 SING N N 8  
7HO C27 O28 SING N N 9  
7HO C27 C21 DOUB Y N 10 
7HO CL1 C17 SING N N 11 
7HO C23 C21 SING Y N 12 
7HO C21 C20 SING N N 13 
7HO C16 C17 DOUB Y N 14 
7HO C16 C15 SING Y N 15 
7HO C17 C18 SING Y N 16 
7HO C20 N11 SING N N 17 
7HO C20 O22 DOUB N N 18 
7HO C15 C14 DOUB Y N 19 
7HO N11 C4  SING N N 20 
7HO C18 C19 DOUB Y N 21 
7HO O9  C8  SING N N 22 
7HO C14 C19 SING Y N 23 
7HO C14 C13 SING N N 24 
7HO C8  O10 DOUB N N 25 
7HO C8  C3  SING N N 26 
7HO O12 C13 SING N N 27 
7HO O12 C5  SING N N 28 
7HO C4  C3  DOUB Y N 29 
7HO C4  C5  SING Y N 30 
7HO C3  C2  SING Y N 31 
7HO C5  C6  DOUB Y N 32 
7HO C2  C7  DOUB Y N 33 
7HO C6  C7  SING Y N 34 
7HO C13 H39 SING N N 35 
7HO C13 H38 SING N N 36 
7HO C18 H42 SING N N 37 
7HO C16 H41 SING N N 38 
7HO C15 H40 SING N N 39 
7HO C19 H43 SING N N 40 
7HO C23 H44 SING N N 41 
7HO C24 H45 SING N N 42 
7HO C2  H33 SING N N 43 
7HO C6  H34 SING N N 44 
7HO C7  H35 SING N N 45 
7HO O9  H36 SING N N 46 
7HO N11 H37 SING N N 47 
7HO C25 H46 SING N N 48 
7HO C26 H47 SING N N 49 
7HO C29 H48 SING N N 50 
7HO C29 H49 SING N N 51 
7HO O31 H50 SING N N 52 
# 
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 
7HO SMILES           ACDLabs              12.01 "C(Oc1c(c(ccc1)C(=O)O)NC(=O)c2ccccc2OCC(O)=O)c3ccc(cc3)Cl"                                                                                                         
7HO InChI            InChI                1.03  "InChI=1S/C23H18ClNO7/c24-15-10-8-14(9-11-15)12-31-19-7-3-5-17(23(29)30)21(19)25-22(28)16-4-1-2-6-18(16)32-13-20(26)27/h1-11H,12-13H2,(H,25,28)(H,26,27)(H,29,30)" 
7HO InChIKey         InChI                1.03  UUTYKXCXDYRGKN-UHFFFAOYSA-N                                                                                                                                        
7HO SMILES_CANONICAL CACTVS               3.385 "OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O"                                                                                                             
7HO SMILES           CACTVS               3.385 "OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O"                                                                                                             
7HO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O)OCC(=O)O"                                                                                                         
7HO SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O)OCC(=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 
7HO "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid"      
7HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(4-chlorophenyl)methoxy]-2-[[2-(2-hydroxy-2-oxoethyloxy)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 
7HO "Create component" 2016-10-28 RCSB 
7HO "Initial release"  2016-11-30 RCSB 
# 
