data_A1CF1
# 
_chem_comp.id                                    A1CF1 
_chem_comp.name                                  
;(2R)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H21 Cl N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-10 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        500.930 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CF1 
_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        9OVJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1CF1 C1  C1  C  0 1 N N N N N N 5.637  -3.054 -37.018 0.639  -1.445 -2.069 C1  A1CF1 1  
A1CF1 C2  C2  C  0 1 N N R N N N 5.237  -1.577 -36.545 0.793  -1.762 -0.604 C2  A1CF1 2  
A1CF1 C3  C3  C  0 1 Y N N N N N 6.194  -1.685 -34.169 3.087  -1.018 -0.024 C3  A1CF1 3  
A1CF1 O1  O1  O  0 1 N N N N N N 4.904  -4.030 -36.631 1.603  -1.469 -2.797 O1  A1CF1 4  
A1CF1 O2  O2  O  0 1 N N N N N N 6.795  -3.248 -37.829 -0.570 -1.140 -2.566 O2  A1CF1 5  
A1CF1 O3  O3  O  0 1 N N N N N N 9.773  -2.053 -31.794 5.899  1.839  0.869  O3  A1CF1 6  
A1CF1 C11 C4  C  0 1 Y N N N N N 2.791  -1.996 -37.612 0.491  -4.227 -0.296 C11 A1CF1 7  
A1CF1 C12 C5  C  0 1 Y N N N N N 1.611  -1.460 -38.319 -0.287 -5.325 0.023  C12 A1CF1 8  
A1CF1 C13 C6  C  0 1 Y N N N N N 1.569  -0.039 -38.728 -1.613 -5.157 0.375  C13 A1CF1 9  
A1CF1 C14 C7  C  0 1 Y N N N N N 2.701  0.846  -38.431 -2.165 -3.891 0.410  C14 A1CF1 10 
A1CF1 C15 C8  C  0 1 Y N N N N N 3.872  0.294  -37.715 -1.387 -2.788 0.092  C15 A1CF1 11 
A1CF1 C16 C9  C  0 1 N N N N N N 4.781  2.510  -37.219 -3.304 -1.441 0.497  C16 A1CF1 12 
A1CF1 C17 C10 C  0 1 Y N N N N N 5.711  3.132  -36.087 -3.725 0.006  0.478  C17 A1CF1 13 
A1CF1 C18 C11 C  0 1 Y N N N N N 5.905  2.468  -34.787 -2.814 0.984  0.135  C18 A1CF1 14 
A1CF1 C19 C12 C  0 1 Y N N N N N 6.758  3.069  -33.753 -3.204 2.322  0.118  C19 A1CF1 15 
A1CF1 C20 C13 C  0 1 Y N N N N N 6.949  2.351  -32.416 -2.229 3.377  -0.251 C20 A1CF1 16 
A1CF1 C21 C14 C  0 1 Y N N N N N 5.927  1.413  -31.905 -2.619 4.715  -0.268 C21 A1CF1 17 
A1CF1 C22 C15 C  0 1 Y N N N N N 6.127  0.715  -30.622 -1.707 5.693  -0.612 C22 A1CF1 18 
A1CF1 C23 C16 C  0 1 Y N N N N N 7.359  0.947  -29.850 -0.409 5.346  -0.940 C23 A1CF1 19 
A1CF1 C24 C17 C  0 1 Y N N N N N 8.387  1.875  -30.365 -0.016 4.020  -0.925 C24 A1CF1 20 
A1CF1 C25 C18 C  0 1 Y N N N N N 8.184  2.573  -31.644 -0.918 3.035  -0.576 C25 A1CF1 21 
A1CF1 C26 C19 C  0 1 Y N N N N N 7.439  4.343  -34.020 -4.514 2.665  0.448  C26 A1CF1 22 
A1CF1 C27 C20 C  0 1 Y N N N N N 7.246  5.018  -35.312 -5.417 1.679  0.790  C27 A1CF1 23 
A1CF1 C28 C21 C  0 1 Y N N N N N 6.383  4.404  -36.342 -5.026 0.352  0.800  C28 A1CF1 24 
A1CF1 C10 C22 C  0 1 Y N N N N N 3.946  -1.121 -37.304 -0.055 -2.958 -0.257 C10 A1CF1 25 
A1CF1 C4  C23 C  0 1 Y N N N N N 6.076  -2.445 -32.903 2.638  0.297  -0.013 C4  A1CF1 26 
A1CF1 C5  C24 C  0 1 Y N N N N N 7.247  -2.629 -32.027 3.510  1.327  0.278  C5  A1CF1 27 
A1CF1 C6  C25 C  0 1 Y N N N N N 8.511  -2.028 -32.449 4.839  1.052  0.558  C6  A1CF1 28 
A1CF1 C7  C26 C  0 1 N N N N N N 10.702 -1.319 -32.579 6.982  1.068  1.050  C7  A1CF1 29 
A1CF1 C8  C27 C  0 1 Y N N N N N 8.611  -1.286 -33.663 5.293  -0.267 0.547  C8  A1CF1 30 
A1CF1 C9  C28 C  0 1 Y N N N N N 7.489  -1.084 -34.570 4.417  -1.300 0.256  C9  A1CF1 31 
A1CF1 N1  N1  N  0 1 N N N N N N 5.043  -1.515 -35.042 2.198  -2.059 -0.313 N1  A1CF1 32 
A1CF1 N2  N2  N  0 1 N N N N N N 9.976  -0.844 -33.735 6.650  -0.224 0.861  N2  A1CF1 33 
A1CF1 O4  O4  O  0 1 N N N N N N 11.947 -1.142 -32.298 8.092  1.473  1.339  O4  A1CF1 34 
A1CF1 O5  O5  O  0 1 N N N N N N 5.021  1.065  -37.363 -1.928 -1.541 0.125  O5  A1CF1 35 
A1CF1 CL1 CL1 CL 0 0 N N N N N N 6.130  5.183  -37.962 -6.170 -0.884 1.223  CL1 A1CF1 36 
A1CF1 H2  H1  H  0 1 N N N N N N 6.058  -0.900 -36.825 0.473  -0.905 -0.010 H2  A1CF1 37 
A1CF1 H1  H2  H  0 1 N N N N N N 6.904  -4.174 -38.010 -0.619 -0.944 -3.511 H1  A1CF1 38 
A1CF1 H8  H3  H  0 1 N N N N N N 2.812  -3.035 -37.317 1.526  -4.361 -0.571 H8  A1CF1 39 
A1CF1 H9  H4  H  0 1 N N N N N N 0.775  -2.108 -38.538 0.142  -6.316 -0.004 H9  A1CF1 40 
A1CF1 H10 H5  H  0 1 N N N N N N 0.704  0.348  -39.246 -2.218 -6.017 0.623  H10 A1CF1 41 
A1CF1 H11 H6  H  0 1 N N N N N N 2.680  1.884  -38.730 -3.201 -3.761 0.685  H11 A1CF1 42 
A1CF1 H12 H7  H  0 1 N N N N N N 4.997  3.008  -38.176 -3.440 -1.846 1.499  H12 A1CF1 43 
A1CF1 H13 H8  H  0 1 N N N N N N 3.727  2.675  -36.950 -3.913 -2.005 -0.209 H13 A1CF1 44 
A1CF1 H14 H9  H  0 1 N N N N N N 5.414  1.526  -34.591 -1.800 0.713  -0.120 H14 A1CF1 45 
A1CF1 H15 H10 H  0 1 N N N N N N 5.027  1.238  -32.476 -3.633 4.986  -0.013 H15 A1CF1 46 
A1CF1 H16 H11 H  0 1 N N N N N N 5.373  0.037  -30.250 -2.009 6.729  -0.626 H16 A1CF1 47 
A1CF1 H17 H12 H  0 1 N N N N N N 7.511  0.440  -28.909 0.301  6.115  -1.209 H17 A1CF1 48 
A1CF1 H18 H13 H  0 1 N N N N N N 9.292  2.042  -29.800 0.999  3.756  -1.182 H18 A1CF1 49 
A1CF1 H19 H14 H  0 1 N N N N N N 8.940  3.248  -32.017 -0.609 2.000  -0.560 H19 A1CF1 50 
A1CF1 H20 H15 H  0 1 N N N N N N 8.079  4.782  -33.270 -4.821 3.700  0.437  H20 A1CF1 51 
A1CF1 H21 H16 H  0 1 N N N N N N 7.734  5.961  -35.508 -6.433 1.944  1.046  H21 A1CF1 52 
A1CF1 H4  H17 H  0 1 N N N N N N 5.124  -2.868 -32.619 1.602  0.513  -0.231 H4  A1CF1 53 
A1CF1 H5  H18 H  0 1 N N N N N N 7.174  -3.188 -31.106 3.156  2.348  0.286  H5  A1CF1 54 
A1CF1 H7  H19 H  0 1 N N N N N N 7.595  -0.525 -35.488 4.768  -2.322 0.247  H7  A1CF1 55 
A1CF1 H3  H20 H  0 1 N N N N N N 4.650  -0.619 -34.835 2.512  -2.977 -0.322 H3  A1CF1 56 
A1CF1 H6  H21 H  0 1 N N N N N N 10.365 -0.292 -34.473 7.247  -0.986 0.931  H6  A1CF1 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 
A1CF1 O1  C1  DOUB N N 1  
A1CF1 C1  O2  SING N N 2  
A1CF1 C1  C2  SING N N 3  
A1CF1 C2  N1  SING N N 4  
A1CF1 C2  C10 SING N N 5  
A1CF1 N1  C3  SING N N 6  
A1CF1 C3  C4  DOUB Y N 7  
A1CF1 C3  C9  SING Y N 8  
A1CF1 C4  C5  SING Y N 9  
A1CF1 C5  C6  DOUB Y N 10 
A1CF1 C6  O3  SING N N 11 
A1CF1 C6  C8  SING Y N 12 
A1CF1 O3  C7  SING N N 13 
A1CF1 C7  O4  DOUB N N 14 
A1CF1 C7  N2  SING N N 15 
A1CF1 N2  C8  SING N N 16 
A1CF1 C8  C9  DOUB Y N 17 
A1CF1 C10 C11 DOUB Y N 18 
A1CF1 C10 C15 SING Y N 19 
A1CF1 C11 C12 SING Y N 20 
A1CF1 C12 C13 DOUB Y N 21 
A1CF1 C13 C14 SING Y N 22 
A1CF1 C14 C15 DOUB Y N 23 
A1CF1 C15 O5  SING N N 24 
A1CF1 O5  C16 SING N N 25 
A1CF1 C16 C17 SING N N 26 
A1CF1 C17 C18 DOUB Y N 27 
A1CF1 C17 C28 SING Y N 28 
A1CF1 C18 C19 SING Y N 29 
A1CF1 C19 C20 SING N N 30 
A1CF1 C19 C26 DOUB Y N 31 
A1CF1 C20 C21 DOUB Y N 32 
A1CF1 C20 C25 SING Y N 33 
A1CF1 C21 C22 SING Y N 34 
A1CF1 C22 C23 DOUB Y N 35 
A1CF1 C23 C24 SING Y N 36 
A1CF1 C24 C25 DOUB Y N 37 
A1CF1 C26 C27 SING Y N 38 
A1CF1 C27 C28 DOUB Y N 39 
A1CF1 C28 CL1 SING N N 40 
A1CF1 C2  H2  SING N N 41 
A1CF1 O2  H1  SING N N 42 
A1CF1 C11 H8  SING N N 43 
A1CF1 C12 H9  SING N N 44 
A1CF1 C13 H10 SING N N 45 
A1CF1 C14 H11 SING N N 46 
A1CF1 C16 H12 SING N N 47 
A1CF1 C16 H13 SING N N 48 
A1CF1 C18 H14 SING N N 49 
A1CF1 C21 H15 SING N N 50 
A1CF1 C22 H16 SING N N 51 
A1CF1 C23 H17 SING N N 52 
A1CF1 C24 H18 SING N N 53 
A1CF1 C25 H19 SING N N 54 
A1CF1 C26 H20 SING N N 55 
A1CF1 C27 H21 SING N N 56 
A1CF1 C4  H4  SING N N 57 
A1CF1 C5  H5  SING N N 58 
A1CF1 C9  H7  SING N N 59 
A1CF1 N1  H3  SING N N 60 
A1CF1 N2  H6  SING N N 61 
# 
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 
A1CF1 SMILES           ACDLabs              14.52   "Clc1ccc(cc1COc1ccccc1C(Nc1cc2NC(=O)Oc2cc1)C(=O)O)c1ccccc1"                                                                                                                                
A1CF1 InChI            InChI                1.06    "InChI=1S/C28H21ClN2O5/c29-22-12-10-18(17-6-2-1-3-7-17)14-19(22)16-35-24-9-5-4-8-21(24)26(27(32)33)30-20-11-13-25-23(15-20)31-28(34)36-25/h1-15,26,30H,16H2,(H,31,34)(H,32,33)/t26-/m1/s1" 
A1CF1 InChIKey         InChI                1.06    KWPWSDGGBZEWFY-AREMUKBSSA-N                                                                                                                                                                
A1CF1 SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@H](Nc1ccc2OC(=O)Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5"                                                                                                                            
A1CF1 SMILES           CACTVS               3.385   "OC(=O)[CH](Nc1ccc2OC(=O)Nc2c1)c3ccccc3OCc4cc(ccc4Cl)c5ccccc5"                                                                                                                             
A1CF1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)c2ccc(c(c2)COc3ccccc3[C@H](C(=O)O)Nc4ccc5c(c4)NC(=O)O5)Cl"                                                                                                                      
A1CF1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)c2ccc(c(c2)COc3ccccc3C(C(=O)O)Nc4ccc5c(c4)NC(=O)O5)Cl"                                                                                                                          
# 
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 
A1CF1 "SYSTEMATIC NAME" ACDLabs              14.52   
;(2R)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
;
A1CF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-[2-[(2-chloranyl-5-phenyl-phenyl)methoxy]phenyl]-2-[(2-oxidanylidene-3~{H}-1,3-benzoxazol-5-yl)amino]ethanoic 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 
A1CF1 "Create component" 2025-06-10 RCSB 
A1CF1 "Initial release"  2025-06-25 RCSB 
# 
