data_IJX
# 
_chem_comp.id                                    IJX 
_chem_comp.name                                  "~{N}-(4-bromophenyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 Br N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-22 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        214.059 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJX 
_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        7ZAA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
IJX C4  C1  C  0 1 Y N N -13.578 -5.994 0.959  0.727  1.589  -0.129 C4  IJX 1  
IJX C5  C2  C  0 1 Y N N -13.679 -6.762 2.101  -0.636 1.377  -0.196 C5  IJX 2  
IJX C6  C3  C  0 1 Y N N -12.502 -7.245 2.657  -1.154 0.118  0.050  C6  IJX 3  
IJX C7  C4  C  0 1 Y N N -11.256 -6.924 2.152  -0.309 -0.932 0.364  C7  IJX 4  
IJX C8  C5  C  0 1 Y N N -11.163 -6.094 1.058  1.055  -0.725 0.433  C8  IJX 5  
IJX N1  N1  N  0 1 N N N -12.150 -4.817 -0.678 2.960  0.749  0.249  N1  IJX 6  
IJX C3  C6  C  0 1 Y N N -12.331 -5.634 0.450  1.578  0.536  0.181  C3  IJX 7  
IJX C1  C7  C  0 1 N N N -12.448 -3.036 -2.237 5.295  -0.047 0.072  C1  IJX 8  
IJX C2  C8  C  0 1 N N N -12.988 -3.859 -1.087 3.811  -0.231 -0.113 C2  IJX 9  
IJX O1  O1  O  0 1 N N N -14.128 -3.728 -0.513 3.383  -1.261 -0.589 O1  IJX 10 
IJX BR1 BR1 BR 0 0 N N N -12.560 -8.357 4.198  -3.021 -0.169 -0.043 BR1 IJX 11 
IJX H1  H1  H  0 1 N N N -14.475 -5.668 0.454  1.131  2.572  -0.321 H1  IJX 12 
IJX H2  H2  H  0 1 N N N -14.639 -6.979 2.546  -1.298 2.195  -0.440 H2  IJX 13 
IJX H3  H3  H  0 1 N N N -10.363 -7.321 2.612  -0.716 -1.913 0.556  H3  IJX 14 
IJX H4  H4  H  0 1 N N N -10.196 -5.802 0.675  1.714  -1.544 0.678  H4  IJX 15 
IJX H5  H5  H  0 1 N N N -11.324 -4.964 -1.222 3.305  1.601  0.558  H5  IJX 16 
IJX H6  H6  H  0 1 N N N -13.192 -2.280 -2.528 5.488  0.933  0.509  H6  IJX 17 
IJX H7  H7  H  0 1 N N N -11.519 -2.536 -1.925 5.677  -0.823 0.736  H7  IJX 18 
IJX H8  H8  H  0 1 N N N -12.240 -3.695 -3.093 5.794  -0.118 -0.895 H8  IJX 19 
# 
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 
IJX C1 C2  SING N N 1  
IJX C2 N1  SING N N 2  
IJX C2 O1  DOUB N N 3  
IJX N1 C3  SING N N 4  
IJX C3 C4  DOUB Y N 5  
IJX C3 C8  SING Y N 6  
IJX C4 C5  SING Y N 7  
IJX C8 C7  DOUB Y N 8  
IJX C5 C6  DOUB Y N 9  
IJX C7 C6  SING Y N 10 
IJX C6 BR1 SING N N 11 
IJX C4 H1  SING N N 12 
IJX C5 H2  SING N N 13 
IJX C7 H3  SING N N 14 
IJX C8 H4  SING N N 15 
IJX N1 H5  SING N N 16 
IJX C1 H6  SING N N 17 
IJX C1 H7  SING N N 18 
IJX C1 H8  SING N N 19 
# 
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 
IJX InChI            InChI                1.06  "InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)" 
IJX InChIKey         InChI                1.06  MSLICLMCQYQNPK-UHFFFAOYSA-N                                        
IJX SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(Br)cc1"                                              
IJX SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(Br)cc1"                                              
IJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)Br"                                              
IJX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)Br"                                              
# 
_pdbx_chem_comp_identifier.comp_id           IJX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(4-bromophenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IJX "Create component"  2022-03-22 PDBE 
IJX "Modify descriptor" 2022-08-22 RCSB 
IJX "Initial release"   2022-11-23 RCSB 
# 
