data_OGO
# 
_chem_comp.id                                    OGO 
_chem_comp.name                                  "4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]quinolin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N2 O4" 
_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                    2023-11-03 
_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                        350.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OGO 
_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        7GG1 
_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 
OGO N1  N1  N 0 1 N N N N N N 4.880  1.530  18.378 4.920  -1.150 0.904  N1  OGO 1  
OGO C4  C1  C 0 1 Y N N N N N 11.974 0.680  23.403 -4.949 2.330  -0.046 C4  OGO 2  
OGO C5  C2  C 0 1 Y N N N N N 11.269 -0.453 23.026 -3.811 1.554  -0.160 C5  OGO 3  
OGO C6  C3  C 0 1 Y N N N N N 10.199 -0.881 23.799 -3.873 0.192  0.088  C6  OGO 4  
OGO C7  C4  C 0 1 N N N N N N 9.080  -2.248 22.127 -1.524 0.109  -0.272 C7  OGO 5  
OGO C8  C5  C 0 1 N N N N N N 8.405  -1.089 21.377 -1.023 -0.026 -1.721 C8  OGO 6  
OGO C10 C6  C 0 1 N N N N N N 5.998  -1.820 20.724 1.578  -0.028 -1.573 C10 OGO 7  
OGO C13 C7  C 0 1 N N N N N N 5.922  0.752  17.948 4.228  -2.092 0.240  C13 OGO 8  
OGO C15 C8  C 0 1 Y N N N N N 3.168  2.194  19.952 5.312  1.144  1.511  C15 OGO 9  
OGO C17 C9  C 0 1 Y N N N N N 2.947  1.027  22.036 3.899  2.869  0.616  C17 OGO 10 
OGO O3  O1  O 0 1 N N N N N N 6.512  1.030  16.903 4.553  -3.261 0.345  O3  OGO 11 
OGO C12 C10 C 0 1 N N N N N N 6.282  -0.333 18.803 3.091  -1.734 -0.605 C12 OGO 12 
OGO C14 C11 C 0 1 Y N N N N N 4.213  1.352  19.587 4.585  0.184  0.812  C14 OGO 13 
OGO C19 C12 C 0 1 Y N N N N N 4.607  0.309  20.447 3.504  0.589  0.009  C19 OGO 14 
OGO C18 C13 C 0 1 Y N N N N N 3.979  0.173  21.685 3.171  1.944  -0.079 C18 OGO 15 
OGO C16 C14 C 0 1 Y N N N N N 2.537  2.018  21.172 4.966  2.474  1.410  C16 OGO 16 
OGO C11 C15 C 0 1 N N N N N N 5.664  -0.581 19.985 2.727  -0.423 -0.722 C11 OGO 17 
OGO O2  O2  O 0 1 N N N N N N 5.145  -2.685 20.874 1.772  0.465  -2.666 O2  OGO 18 
OGO N   N2  N 0 1 N N N N N N 7.229  -1.951 21.222 0.318  -0.217 -1.133 N   OGO 19 
OGO C9  C16 C 0 1 N N N N N N 7.719  -2.959 22.167 -0.276 -0.698 0.130  C9  OGO 20 
OGO O1  O3  O 0 1 N N N N N N 9.409  -1.962 23.510 -2.755 -0.573 -0.023 O1  OGO 21 
OGO C1  C17 C 0 1 Y N N N N N 9.856  -0.183 24.974 -5.084 -0.391 0.452  C1  OGO 22 
OGO O   O4  O 0 1 N N N N N N 8.818  -0.720 25.689 -5.150 -1.726 0.698  O   OGO 23 
OGO C   C18 C 0 1 N N N N N N 8.465  -0.101 26.928 -6.425 -2.256 1.067  C   OGO 24 
OGO C3  C19 C 0 1 Y N N N N N 11.620 1.379  24.538 -6.151 1.752  0.316  C3  OGO 25 
OGO C2  C20 C 0 1 Y N N N N N 10.572 0.949  25.336 -6.220 0.394  0.565  C2  OGO 26 
OGO H1  H1  H 0 1 N N N N N N 4.578  2.276  17.784 5.668  -1.414 1.461  H1  OGO 27 
OGO H2  H2  H 0 1 N N N N N N 12.806 1.018  22.803 -4.897 3.392  -0.236 H2  OGO 28 
OGO H3  H3  H 0 1 N N N N N N 11.551 -0.998 22.137 -2.873 2.009  -0.443 H3  OGO 29 
OGO H4  H4  H 0 1 N N N N N N 9.852  -2.776 21.548 -1.523 1.133  0.101  H4  OGO 30 
OGO H5  H5  H 0 1 N N N N N N 8.894  -0.808 20.433 -1.405 -0.906 -2.238 H5  OGO 31 
OGO H6  H6  H 0 1 N N N N N N 8.235  -0.188 21.984 -1.121 0.887  -2.307 H6  OGO 32 
OGO H7  H7  H 0 1 N N N N N N 2.850  2.982  19.286 6.144  0.846  2.132  H7  OGO 33 
OGO H8  H8  H 0 1 N N N N N N 2.460  0.915  22.994 3.641  3.915  0.547  H8  OGO 34 
OGO H9  H9  H 0 1 N N N N N N 7.084  -0.987 18.494 2.543  -2.500 -1.133 H9  OGO 35 
OGO H10 H10 H 0 1 N N N N N N 4.298  -0.599 22.370 2.342  2.259  -0.694 H10 OGO 36 
OGO H11 H11 H 0 1 N N N N N N 1.716  2.663  21.448 5.531  3.216  1.955  H11 OGO 37 
OGO H12 H12 H 0 1 N N N N N N 7.224  -2.945 23.149 0.223  -0.319 1.022  H12 OGO 38 
OGO H13 H13 H 0 1 N N N N N N 7.728  -3.987 21.776 -0.439 -1.775 0.156  H13 OGO 39 
OGO H14 H14 H 0 1 N N N N N N 7.621  -0.641 27.381 -6.768 -1.772 1.982  H14 OGO 40 
OGO H15 H15 H 0 1 N N N N N N 9.327  -0.130 27.611 -7.141 -2.069 0.266  H15 OGO 41 
OGO H16 H16 H 0 1 N N N N N N 8.176  0.945  26.746 -6.339 -3.329 1.233  H16 OGO 42 
OGO H17 H17 H 0 1 N N N N N N 12.166 2.271  24.808 -7.037 2.362  0.408  H17 OGO 43 
OGO H18 H18 H 0 1 N N N N N N 10.314 1.491  26.234 -7.161 -0.056 0.847  H18 OGO 44 
# 
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 
OGO O3  C13 DOUB N N 1  
OGO C13 N1  SING N N 2  
OGO C13 C12 SING N N 3  
OGO N1  C14 SING N N 4  
OGO C12 C11 DOUB N N 5  
OGO C14 C15 DOUB Y N 6  
OGO C14 C19 SING Y N 7  
OGO C15 C16 SING Y N 8  
OGO C11 C19 SING N N 9  
OGO C11 C10 SING N N 10 
OGO C19 C18 DOUB Y N 11 
OGO C10 O2  DOUB N N 12 
OGO C10 N   SING N N 13 
OGO C16 C17 DOUB Y N 14 
OGO N   C8  SING N N 15 
OGO N   C9  SING N N 16 
OGO C8  C7  SING N N 17 
OGO C18 C17 SING Y N 18 
OGO C7  C9  SING N N 19 
OGO C7  O1  SING N N 20 
OGO C5  C4  DOUB Y N 21 
OGO C5  C6  SING Y N 22 
OGO C4  C3  SING Y N 23 
OGO O1  C6  SING N N 24 
OGO C6  C1  DOUB Y N 25 
OGO C3  C2  DOUB Y N 26 
OGO C1  C2  SING Y N 27 
OGO C1  O   SING N N 28 
OGO O   C   SING N N 29 
OGO N1  H1  SING N N 30 
OGO C4  H2  SING N N 31 
OGO C5  H3  SING N N 32 
OGO C7  H4  SING N N 33 
OGO C8  H5  SING N N 34 
OGO C8  H6  SING N N 35 
OGO C15 H7  SING N N 36 
OGO C17 H8  SING N N 37 
OGO C12 H9  SING N N 38 
OGO C18 H10 SING N N 39 
OGO C16 H11 SING N N 40 
OGO C9  H12 SING N N 41 
OGO C9  H13 SING N N 42 
OGO C   H14 SING N N 43 
OGO C   H15 SING N N 44 
OGO C   H16 SING N N 45 
OGO C3  H17 SING N N 46 
OGO C2  H18 SING N N 47 
# 
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 
OGO SMILES           ACDLabs              12.01 "O=C(C1=CC(=O)Nc2ccccc21)N1CC(Oc2ccccc2OC)C1"                                                                                           
OGO InChI            InChI                1.06  "InChI=1S/C20H18N2O4/c1-25-17-8-4-5-9-18(17)26-13-11-22(12-13)20(24)15-10-19(23)21-16-7-3-2-6-14(15)16/h2-10,13H,11-12H2,1H3,(H,21,23)" 
OGO InChIKey         InChI                1.06  CEVTZHLIFCWJPO-UHFFFAOYSA-N                                                                                                             
OGO SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1OC2CN(C2)C(=O)C3=CC(=O)Nc4ccccc34"                                                                                           
OGO SMILES           CACTVS               3.385 "COc1ccccc1OC2CN(C2)C(=O)C3=CC(=O)Nc4ccccc34"                                                                                           
OGO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1OC2CN(C2)C(=O)C3=CC(=O)Nc4c3cccc4"                                                                                           
OGO SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1OC2CN(C2)C(=O)C3=CC(=O)Nc4c3cccc4"                                                                                           
# 
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 
OGO "SYSTEMATIC NAME" ACDLabs              12.01 "4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]quinolin-2(1H)-one"     
OGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[3-(2-methoxyphenoxy)azetidin-1-yl]carbonyl-1~{H}-quinolin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OGO "Create component" 2023-08-17 RCSB 
OGO "Initial release"  2023-11-08 RCSB 
# 
