data_O7I
# 
_chem_comp.id                                    O7I 
_chem_comp.name                                  "(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-17 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        362.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O7I 
_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        8TUC 
_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.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 
O7I C1  C1  C 0 1 Y N N N N N 14.946 -24.827 17.381 -0.541 -2.040 0.276  C1  O7I 1  
O7I C2  C2  C 0 1 Y N N N N N 16.295 -24.552 17.581 -1.680 -1.222 0.085  C2  O7I 2  
O7I C3  C3  C 0 1 Y N N N N N 16.742 -23.878 18.703 -1.581 0.087  -0.402 C3  O7I 3  
O7I C4  C4  C 0 1 Y N N N N N 18.092 -23.656 18.881 -2.708 0.832  -0.569 C4  O7I 4  
O7I C5  C5  C 0 1 Y N N N N N 19.038 -24.052 17.943 -3.968 0.308  -0.260 C5  O7I 5  
O7I C6  C6  C 0 1 N N N N N N 21.280 -24.382 17.351 -4.876 2.397  -0.937 C6  O7I 6  
O7I N1  N1  N 0 1 Y N N N N N 16.811 -25.613 15.556 -3.022 -3.020 0.864  N1  O7I 7  
O7I N2  N2  N 0 1 Y N N N N N 14.601 -25.479 16.274 -0.724 -3.272 0.736  N2  O7I 8  
O7I O1  O1  O 0 1 N N N N N N 20.331 -23.741 18.219 -5.075 1.073  -0.436 O1  O7I 9  
O7I C7  C7  C 0 1 N N N N N N 22.641 -24.007 17.915 -6.227 3.101  -1.069 C7  O7I 10 
O7I C8  C8  C 0 1 Y N N N N N 18.604 -24.716 16.809 -4.098 -0.978 0.220  C8  O7I 11 
O7I C9  C9  C 0 1 Y N N N N N 17.243 -24.966 16.639 -2.953 -1.764 0.401  C9  O7I 12 
O7I C10 C10 C 0 1 Y N N N N N 15.517 -25.861 15.392 -1.931 -3.735 1.012  C10 O7I 13 
O7I C11 C11 C 0 1 Y N N N N N 13.879 -24.403 18.212 0.817  -1.537 -0.033 C11 O7I 14 
O7I C12 C12 C 0 1 Y N N N N N 13.871 -23.114 18.750 1.198  -0.258 0.377  C12 O7I 15 
O7I C13 C13 C 0 1 Y N N N N N 12.801 -22.636 19.517 2.460  0.210  0.089  C13 O7I 16 
O7I C14 C14 C 0 1 N N N N N N 12.850 -21.261 20.155 2.871  1.590  0.533  C14 O7I 17 
O7I C15 C15 C 0 1 N N N N N N 13.924 -21.270 21.232 2.040  2.651  -0.210 C15 O7I 18 
O7I O2  O2  O 0 1 N N N N N N 10.616 -22.580 21.683 5.779  -0.912 -0.808 O2  O7I 19 
O7I C16 C16 C 0 1 N N N N N N 14.563 -19.892 21.167 1.270  3.441  0.868  C16 O7I 20 
O7I C17 C17 C 0 1 N N N N N N 14.502 -19.493 19.682 2.108  3.243  2.156  C17 O7I 21 
O7I C18 C18 C 0 1 N N N N N N 13.269 -20.203 19.119 2.577  1.772  2.036  C18 O7I 22 
O7I C19 C19 C 0 1 Y N N N N N 11.696 -23.450 19.706 3.360  -0.595 -0.614 C19 O7I 23 
O7I C20 C20 C 0 1 N N N N N N 10.471 -23.005 20.518 4.715  -0.094 -0.923 C20 O7I 24 
O7I O3  O3  O 0 1 N N N N N N 9.365  -23.136 19.944 4.870  1.057  -1.281 O3  O7I 25 
O7I C21 C21 C 0 1 Y N N N N N 11.665 -24.713 19.125 2.978  -1.875 -1.024 C21 O7I 26 
O7I C22 C22 C 0 1 Y N N N N N 12.740 -25.178 18.363 1.717  -2.344 -0.731 C22 O7I 27 
O7I H1  H1  H 0 1 N N N N N N 16.035 -23.526 19.439 -0.615 0.504  -0.643 H1  O7I 28 
O7I H2  H2  H 0 1 N N N N N N 18.425 -23.158 19.780 -2.629 1.842  -0.944 H2  O7I 29 
O7I H3  H3  H 0 1 N N N N N N 21.173 -24.013 16.320 -4.241 2.954  -0.249 H3  O7I 30 
O7I H4  H4  H 0 1 N N N N N N 21.142 -25.473 17.366 -4.396 2.346  -1.915 H4  O7I 31 
O7I H5  H5  H 0 1 N N N N N N 23.431 -24.463 17.301 -6.862 2.544  -1.757 H5  O7I 32 
O7I H6  H6  H 0 1 N N N N N N 22.754 -22.913 17.904 -6.707 3.151  -0.091 H6  O7I 33 
O7I H7  H7  H 0 1 N N N N N N 22.723 -24.373 18.949 -6.075 4.111  -1.451 H7  O7I 34 
O7I H8  H8  H 0 1 N N N N N N 19.314 -25.038 16.062 -5.074 -1.375 0.456  H8  O7I 35 
O7I H9  H9  H 0 1 N N N N N N 15.198 -26.393 14.508 -2.023 -4.743 1.388  H9  O7I 36 
O7I H10 H10 H 0 1 N N N N N N 14.716 -22.466 18.569 0.502  0.364  0.921  H10 O7I 37 
O7I H11 H11 H 0 1 N N N N N N 11.873 -21.002 20.589 3.933  1.744  0.338  H11 O7I 38 
O7I H12 H12 H 0 1 N N N N N N 13.476 -21.442 22.222 2.699  3.321  -0.764 H12 O7I 39 
O7I H13 H13 H 0 1 N N N N N N 14.670 -22.052 21.026 1.340  2.168  -0.891 H13 O7I 40 
O7I H14 H14 H 0 1 N N N N N N 9.766  -22.377 22.054 6.645  -0.539 -1.021 H14 O7I 41 
O7I H15 H15 H 0 1 N N N N N N 15.606 -19.933 21.514 1.220  4.498  0.604  H15 O7I 42 
O7I H16 H16 H 0 1 N N N N N N 14.000 -19.175 21.783 0.268  3.033  0.997  H16 O7I 43 
O7I H17 H17 H 0 1 N N N N N N 15.410 -19.825 19.157 2.962  3.921  2.169  H17 O7I 44 
O7I H18 H18 H 0 1 N N N N N N 14.398 -18.403 19.581 1.492  3.384  3.043  H18 O7I 45 
O7I H19 H19 H 0 1 N N N N N N 12.454 -19.481 18.965 1.786  1.093  2.355  H19 O7I 46 
O7I H20 H20 H 0 1 N N N N N N 13.515 -20.687 18.162 3.480  1.610  2.624  H20 O7I 47 
O7I H21 H21 H 0 1 N N N N N N 10.799 -25.343 19.265 3.674  -2.497 -1.568 H21 O7I 48 
O7I H22 H22 H 0 1 N N N N N N 12.683 -26.147 17.889 1.424  -3.335 -1.044 H22 O7I 49 
# 
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 
O7I C10 N1  DOUB Y N 1  
O7I C10 N2  SING Y N 2  
O7I N1  C9  SING Y N 3  
O7I N2  C1  DOUB Y N 4  
O7I C9  C8  DOUB Y N 5  
O7I C9  C2  SING Y N 6  
O7I C8  C5  SING Y N 7  
O7I C6  C7  SING N N 8  
O7I C6  O1  SING N N 9  
O7I C1  C2  SING Y N 10 
O7I C1  C11 SING N N 11 
O7I C2  C3  DOUB Y N 12 
O7I C5  O1  SING N N 13 
O7I C5  C4  DOUB Y N 14 
O7I C11 C22 DOUB Y N 15 
O7I C11 C12 SING Y N 16 
O7I C22 C21 SING Y N 17 
O7I C3  C4  SING Y N 18 
O7I C12 C13 DOUB Y N 19 
O7I C18 C17 SING N N 20 
O7I C18 C14 SING N N 21 
O7I C21 C19 DOUB Y N 22 
O7I C13 C19 SING Y N 23 
O7I C13 C14 SING N N 24 
O7I C17 C16 SING N N 25 
O7I C19 C20 SING N N 26 
O7I O3  C20 DOUB N N 27 
O7I C14 C15 SING N N 28 
O7I C20 O2  SING N N 29 
O7I C16 C15 SING N N 30 
O7I C3  H1  SING N N 31 
O7I C4  H2  SING N N 32 
O7I C6  H3  SING N N 33 
O7I C6  H4  SING N N 34 
O7I C7  H5  SING N N 35 
O7I C7  H6  SING N N 36 
O7I C7  H7  SING N N 37 
O7I C8  H8  SING N N 38 
O7I C10 H9  SING N N 39 
O7I C12 H10 SING N N 40 
O7I C14 H11 SING N N 41 
O7I C15 H12 SING N N 42 
O7I C15 H13 SING N N 43 
O7I O2  H14 SING N N 44 
O7I C16 H15 SING N N 45 
O7I C16 H16 SING N N 46 
O7I C17 H17 SING N N 47 
O7I C17 H18 SING N N 48 
O7I C18 H19 SING N N 49 
O7I C18 H20 SING N N 50 
O7I C21 H21 SING N N 51 
O7I C22 H22 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 
O7I SMILES           ACDLabs              12.01 "O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC"                                                                                          
O7I InChI            InChI                1.06  "InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)" 
O7I InChIKey         InChI                1.06  LIZGTJPPOJGDHW-UHFFFAOYSA-N                                                                                                           
O7I SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(c3)C4CCCC4"                                                                                        
O7I SMILES           CACTVS               3.385 "CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(c3)C4CCCC4"                                                                                        
O7I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)ncnc2c3ccc(c(c3)C4CCCC4)C(=O)O"                                                                                        
O7I SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc2c(c1)ncnc2c3ccc(c(c3)C4CCCC4)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 
O7I "SYSTEMATIC NAME" ACDLabs              12.01 "(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid" 
O7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)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 
O7I "Create component" 2023-08-17 RCSB 
O7I "Initial release"  2023-12-13 RCSB 
# 
