data_UOF
# 
_chem_comp.id                                    UOF 
_chem_comp.name                                  "1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 Cl2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        379.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UOF 
_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        7FY0 
_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 
UOF C1  C1  C  0 1 Y N N -13.088 6.968  -10.468 0.691  -0.538 0.223  C1  UOF 1  
UOF C2  C2  C  0 1 Y N N -11.905 7.724  -10.694 0.579  -1.920 0.222  C2  UOF 2  
UOF C3  C3  C  0 1 Y N N -11.048 7.374  -11.760 1.704  -2.706 0.052  C3  UOF 3  
UOF C4  C4  C  0 1 Y N N -11.351 6.283  -12.616 2.947  -2.121 -0.117 C4  UOF 4  
UOF C5  C5  C  0 1 Y N N -12.531 5.535  -12.427 3.073  -0.745 -0.119 C5  UOF 5  
UOF C6  C6  C  0 1 Y N N -13.416 5.884  -11.350 1.947  0.057  0.051  C6  UOF 6  
UOF CL7 CL1 CL 0 0 N N N -12.816 4.219  -13.509 4.635  -0.016 -0.332 CL7 UOF 7  
UOF CL8 CL2 CL 0 0 N N N -9.581  8.269  -11.995 1.557  -4.436 0.053  CL8 UOF 8  
UOF C9  C7  C  0 1 Y N N -14.593 5.072  -11.023 2.077  1.534  0.050  C9  UOF 9  
UOF C10 C8  C  0 1 Y N N -14.268 3.791  -10.545 2.795  2.174  1.059  C10 UOF 10 
UOF C11 C9  C  0 1 Y N N -15.233 2.872  -10.173 2.912  3.549  1.053  C11 UOF 11 
UOF C12 C10 C  0 1 Y N N -16.546 3.247  -10.249 2.319  4.292  0.048  C12 UOF 12 
UOF C13 C11 C  0 1 Y N N -16.885 4.511  -10.732 1.606  3.663  -0.956 C13 UOF 13 
UOF C14 C12 C  0 1 Y N N -15.909 5.425  -11.097 1.487  2.288  -0.963 C14 UOF 14 
UOF N15 N1  N  0 1 N N N -14.017 7.253  -9.421  -0.445 0.258  0.389  N15 UOF 15 
UOF C16 C13 C  0 1 N N N -13.784 7.677  -8.121  -1.627 -0.139 -0.124 C16 UOF 16 
UOF N17 N2  N  0 1 N N N -14.737 7.326  -7.147  -2.702 0.670  -0.044 N17 UOF 17 
UOF O18 O1  O  0 1 N N N -12.768 8.341  -7.757  -1.722 -1.226 -0.660 O18 UOF 18 
UOF C19 C14 C  0 1 N N N -15.935 6.507  -7.303  -2.727 2.008  0.574  C19 UOF 19 
UOF C20 C15 C  0 1 N N N -16.087 5.899  -5.939  -3.909 2.739  -0.109 C20 UOF 20 
UOF C21 C16 C  0 1 N N N -15.523 6.853  -4.986  -4.938 1.587  -0.267 C21 UOF 21 
UOF C22 C17 C  0 1 N N R -14.437 7.600  -5.752  -4.043 0.366  -0.564 C22 UOF 22 
UOF C23 C18 C  0 1 N N N -14.396 9.081  -5.455  -4.597 -0.853 0.127  C23 UOF 23 
UOF O24 O2  O  0 1 N N N -13.411 9.380  -4.562  -5.617 -1.531 -0.423 O24 UOF 24 
UOF O25 O3  O  0 1 N N N -15.075 10.003 -5.941  -4.124 -1.219 1.177  O25 UOF 25 
UOF H26 H1  H  0 1 N N N -11.664 8.560  -10.055 -0.388 -2.382 0.355  H26 UOF 26 
UOF H27 H2  H  0 1 N N N -10.674 6.024  -13.417 3.821  -2.741 -0.249 H27 UOF 27 
UOF H28 H3  H  0 1 N N N -13.227 3.514  -10.465 3.257  1.595  1.844  H28 UOF 28 
UOF H29 H4  H  0 1 N N N -14.957 1.885  -9.832  3.468  4.046  1.834  H29 UOF 29 
UOF H30 H5  H  0 1 N N N -17.321 2.564  -9.935  2.414  5.368  0.047  H30 UOF 30 
UOF H31 H6  H  0 1 N N N -17.926 4.782  -10.823 1.145  4.248  -1.738 H31 UOF 31 
UOF H32 H7  H  0 1 N N N -16.189 6.411  -11.438 0.933  1.797  -1.750 H32 UOF 32 
UOF H33 H8  H  0 1 N N N -14.980 7.128  -9.661  -0.384 1.097  0.873  H33 UOF 33 
UOF H34 H9  H  0 1 N N N -16.808 7.124  -7.564  -2.900 1.927  1.647  H34 UOF 34 
UOF H35 H10 H  0 1 N N N -15.791 5.732  -8.071  -1.792 2.533  0.379  H35 UOF 35 
UOF H36 H11 H  0 1 N N N -17.151 5.727  -5.718  -4.303 3.529  0.531  H36 UOF 36 
UOF H37 H12 H  0 1 N N N -15.542 4.945  -5.887  -3.615 3.135  -1.081 H37 UOF 37 
UOF H38 H13 H  0 1 N N N -16.298 7.552  -4.638  -5.499 1.443  0.656  H38 UOF 38 
UOF H39 H14 H  0 1 N N N -15.091 6.325  -4.123  -5.610 1.783  -1.102 H39 UOF 39 
UOF H40 H15 H  0 1 N N N -13.462 7.161  -5.493  -3.993 0.194  -1.640 H40 UOF 40 
UOF H41 H16 H  0 1 N N N -13.380 10.320 -4.427  -5.938 -2.306 0.058  H41 UOF 41 
# 
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 
UOF C1  C2  DOUB Y N 1  
UOF C2  C3  SING Y N 2  
UOF C3  C4  DOUB Y N 3  
UOF C4  C5  SING Y N 4  
UOF C1  C6  SING Y N 5  
UOF C5  C6  DOUB Y N 6  
UOF C5  CL7 SING N N 7  
UOF C3  CL8 SING N N 8  
UOF C6  C9  SING N N 9  
UOF C9  C10 DOUB Y N 10 
UOF C10 C11 SING Y N 11 
UOF C11 C12 DOUB Y N 12 
UOF C12 C13 SING Y N 13 
UOF C9  C14 SING Y N 14 
UOF C13 C14 DOUB Y N 15 
UOF C1  N15 SING N N 16 
UOF N15 C16 SING N N 17 
UOF C16 N17 SING N N 18 
UOF C16 O18 DOUB N N 19 
UOF N17 C19 SING N N 20 
UOF C19 C20 SING N N 21 
UOF C20 C21 SING N N 22 
UOF N17 C22 SING N N 23 
UOF C21 C22 SING N N 24 
UOF C22 C23 SING N N 25 
UOF C23 O24 SING N N 26 
UOF C23 O25 DOUB N N 27 
UOF C2  H26 SING N N 28 
UOF C4  H27 SING N N 29 
UOF C10 H28 SING N N 30 
UOF C11 H29 SING N N 31 
UOF C12 H30 SING N N 32 
UOF C13 H31 SING N N 33 
UOF C14 H32 SING N N 34 
UOF N15 H33 SING N N 35 
UOF C19 H34 SING N N 36 
UOF C19 H35 SING N N 37 
UOF C20 H36 SING N N 38 
UOF C20 H37 SING N N 39 
UOF C21 H38 SING N N 40 
UOF C21 H39 SING N N 41 
UOF C22 H40 SING N N 42 
UOF O24 H41 SING N N 43 
# 
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 
UOF SMILES           ACDLabs              12.01 "OC(=O)C1CCCN1C(=O)Nc1cc(Cl)cc(Cl)c1c1ccccc1"                                                                                                                
UOF InChI            InChI                1.06  "InChI=1S/C18H16Cl2N2O3/c19-12-9-13(20)16(11-5-2-1-3-6-11)14(10-12)21-18(25)22-8-4-7-15(22)17(23)24/h1-3,5-6,9-10,15H,4,7-8H2,(H,21,25)(H,23,24)/t15-/m1/s1" 
UOF InChIKey         InChI                1.06  WDPIFBOVEHBEDQ-OAHLLOKOSA-N                                                                                                                                  
UOF SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@H]1CCCN1C(=O)Nc2cc(Cl)cc(Cl)c2c3ccccc3"                                                                                                            
UOF SMILES           CACTVS               3.385 "OC(=O)[CH]1CCCN1C(=O)Nc2cc(Cl)cc(Cl)c2c3ccccc3"                                                                                                             
UOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(cc(cc2Cl)Cl)NC(=O)N3CCC[C@@H]3C(=O)O"                                                                                                         
UOF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(cc(cc2Cl)Cl)NC(=O)N3CCCC3C(=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 
UOF "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(4,6-dichloro[1,1'-biphenyl]-2-yl)carbamoyl]-D-proline"                              
UOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-1-[[3,5-bis(chloranyl)-2-phenyl-phenyl]carbamoyl]pyrrolidine-2-carboxylic 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 
UOF "Create component" 2023-05-09 RCSB 
UOF "Initial release"  2023-06-14 RCSB 
# 
