data_A1BJU
# 
_chem_comp.id                                    A1BJU 
_chem_comp.name                                  "1-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 Br Cl O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        275.526 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJU 
_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        7HQN 
_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 
A1BJU C3   C1  C  0 1 N N N N N N -43.027 -31.146 1.436  -2.684 0.524  0.237  C3   A1BJU 1  
A1BJU C6   C2  C  0 1 Y N N N N N -45.613 -28.504 0.499  1.063  0.108  0.019  C6   A1BJU 2  
A1BJU C12  C3  C  0 1 N N N N N N -41.586 -31.359 1.003  -2.763 2.047  0.113  C12  A1BJU 3  
A1BJU C10  C4  C  0 1 Y N N N N N -43.521 -27.406 0.881  0.070  -2.058 0.274  C10  A1BJU 4  
A1BJU C11  C5  C  0 1 Y N N N N N -42.940 -28.624 1.184  -1.184 -1.478 0.309  C11  A1BJU 5  
A1BJU C13  C6  C  0 1 N N N N N N -42.709 -32.060 0.265  -3.036 1.374  1.459  C13  A1BJU 6  
A1BJU C2   C7  C  0 1 N N N N N N -43.456 -31.842 2.725  -3.790 -0.284 -0.391 C2   A1BJU 7  
A1BJU C4   C8  C  0 1 Y N N N N N -43.685 -29.798 1.148  -1.316 -0.106 0.199  C4   A1BJU 8  
A1BJU C5   C9  C  0 1 Y N N N N N -45.033 -29.724 0.801  -0.193 0.687  0.054  C5   A1BJU 9  
A1BJU C8   C10 C  0 1 Y N N N N N -44.859 -27.344 0.538  1.195  -1.265 0.128  C8   A1BJU 10 
A1BJU O1   O1  O  0 1 N N N N N N -44.065 -32.923 2.596  -4.694 0.274  -0.966 O1   A1BJU 11 
A1BJU O14  O2  O  0 1 N N N N N N -43.168 -31.291 3.795  -3.770 -1.624 -0.312 O14  A1BJU 12 
A1BJU BR7  BR1 BR 0 0 N N N N N N -47.453 -28.462 0.035  2.598  1.193  -0.188 BR7  A1BJU 13 
A1BJU CL9  CL1 CL 0 0 N N N N N N -45.544 -25.794 0.164  2.770  -1.992 0.084  CL9  A1BJU 14 
A1BJU H12A H1  H  0 0 N N N N N N -40.901 -31.938 1.639  -1.826 2.593  0.004  H12A A1BJU 15 
A1BJU H12B H2  H  0 0 N N N N N N -41.032 -30.543 0.515  -3.615 2.464  -0.424 H12B A1BJU 16 
A1BJU H10  H3  H  0 1 N N N N N N -42.929 -26.503 0.912  0.173  -3.130 0.360  H10  A1BJU 17 
A1BJU H11  H4  H  0 1 N N N N N N -41.895 -28.664 1.452  -2.061 -2.098 0.422  H11  A1BJU 18 
A1BJU H13B H5  H  0 0 N N N N N N -42.970 -31.753 -0.759 -4.069 1.349  1.809  H13B A1BJU 19 
A1BJU H13A H6  H  0 0 N N N N N N -42.838 -33.148 0.366  -2.279 1.477  2.236  H13A A1BJU 20 
A1BJU H5   H7  H  0 1 N N N N N N -45.629 -30.624 0.768  -0.297 1.758  -0.032 H5   A1BJU 21 
A1BJU H1   H8  H  0 1 N N N N N N -43.483 -31.819 4.519  -4.501 -2.099 -0.730 H1   A1BJU 22 
# 
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 
A1BJU BR7 C6   SING N N 1  
A1BJU CL9 C8   SING N N 2  
A1BJU C13 C12  SING N N 3  
A1BJU C13 C3   SING N N 4  
A1BJU C6  C8   DOUB Y N 5  
A1BJU C6  C5   SING Y N 6  
A1BJU C8  C10  SING Y N 7  
A1BJU C5  C4   DOUB Y N 8  
A1BJU C10 C11  DOUB Y N 9  
A1BJU C12 C3   SING N N 10 
A1BJU C4  C11  SING Y N 11 
A1BJU C4  C3   SING N N 12 
A1BJU C3  C2   SING N N 13 
A1BJU O1  C2   DOUB N N 14 
A1BJU C2  O14  SING N N 15 
A1BJU C12 H12A SING N N 16 
A1BJU C12 H12B SING N N 17 
A1BJU C10 H10  SING N N 18 
A1BJU C11 H11  SING N N 19 
A1BJU C13 H13B SING N N 20 
A1BJU C13 H13A SING N N 21 
A1BJU C5  H5   SING N N 22 
A1BJU O14 H1   SING N N 23 
# 
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 
A1BJU SMILES           ACDLabs              14.52   "OC(=O)C1(CC1)c1cc(Br)c(Cl)cc1"                                                       
A1BJU InChI            InChI                1.06    "InChI=1S/C10H8BrClO2/c11-7-5-6(1-2-8(7)12)10(3-4-10)9(13)14/h1-2,5H,3-4H2,(H,13,14)" 
A1BJU InChIKey         InChI                1.06    XHRHNFHYFQBJLJ-UHFFFAOYSA-N                                                           
A1BJU SMILES_CANONICAL CACTVS               3.385   "OC(=O)C1(CC1)c2ccc(Cl)c(Br)c2"                                                       
A1BJU SMILES           CACTVS               3.385   "OC(=O)C1(CC1)c2ccc(Cl)c(Br)c2"                                                       
A1BJU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C2(CC2)C(=O)O)Br)Cl"                                                       
A1BJU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C2(CC2)C(=O)O)Br)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 
A1BJU "SYSTEMATIC NAME" ACDLabs              14.52   "1-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxylic acid"        
A1BJU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(3-bromanyl-4-chloranyl-phenyl)cyclopropane-1-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 
A1BJU "Create component" 2024-12-09 RCSB 
A1BJU "Initial release"  2025-08-20 RCSB 
# 
