data_A1H6Y
# 
_chem_comp.id                                    A1H6Y 
_chem_comp.name                                  1-bromanyl-4-methylsulfonyl-benzene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 Br O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        235.098 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6Y 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H6Y C4  C1  C  0 1 Y N N N N N ? ? ? 0.714  1.198  0.020  C4  A1H6Y 1  
A1H6Y C5  C2  C  0 1 Y N N N N N ? ? ? 1.406  -0.000 0.009  C5  A1H6Y 2  
A1H6Y C6  C3  C  0 1 Y N N N N N ? ? ? 0.715  -1.198 0.021  C6  A1H6Y 3  
A1H6Y C7  C4  C  0 1 Y N N N N N ? ? ? -0.667 -1.198 0.043  C7  A1H6Y 4  
A1H6Y C3  C5  C  0 1 Y N N N N N ? ? ? -0.668 1.197  0.048  C3  A1H6Y 5  
A1H6Y C1  C6  C  0 1 N N N N N N ? ? ? -3.608 0.010  -1.658 C1  A1H6Y 6  
A1H6Y S1  S1  S  0 1 N N N N N N ? ? ? -3.120 -0.001 0.090  S1  A1H6Y 7  
A1H6Y O1  O1  O  0 1 N N N N N N ? ? ? -3.458 1.233  0.710  O1  A1H6Y 8  
A1H6Y O2  O2  O  0 1 N N N N N N ? ? ? -3.458 -1.241 0.694  O2  A1H6Y 9  
A1H6Y C2  C7  C  0 1 Y N N N N N ? ? ? -1.358 -0.000 0.054  C2  A1H6Y 10 
A1H6Y BR1 BR1 BR 0 0 N N N N N N ? ? ? 3.297  0.000  -0.023 BR1 A1H6Y 11 
A1H6Y H1  H1  H  0 1 N N N N N N ? ? ? 1.254  2.133  0.011  H1  A1H6Y 12 
A1H6Y H2  H2  H  0 1 N N N N N N ? ? ? 1.254  -2.133 0.011  H2  A1H6Y 13 
A1H6Y H3  H3  H  0 1 N N N N N N ? ? ? -1.207 -2.133 0.052  H3  A1H6Y 14 
A1H6Y H4  H4  H  0 1 N N N N N N ? ? ? -1.208 2.132  0.057  H4  A1H6Y 15 
A1H6Y H5  H5  H  0 1 N N N N N N ? ? ? -3.210 -0.877 -2.151 H5  A1H6Y 16 
A1H6Y H6  H6  H  0 1 N N N N N N ? ? ? -4.695 0.011  -1.731 H6  A1H6Y 17 
A1H6Y H7  H7  H  0 1 N N N N N N ? ? ? -3.210 0.903  -2.140 H7  A1H6Y 18 
# 
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 
A1H6Y O2 S1  DOUB N N 1  
A1H6Y O1 S1  DOUB N N 2  
A1H6Y S1 C1  SING N N 3  
A1H6Y S1 C2  SING N N 4  
A1H6Y C2 C3  DOUB Y N 5  
A1H6Y C2 C7  SING Y N 6  
A1H6Y C3 C4  SING Y N 7  
A1H6Y C7 C6  DOUB Y N 8  
A1H6Y C4 C5  DOUB Y N 9  
A1H6Y C6 C5  SING Y N 10 
A1H6Y C5 BR1 SING N N 11 
A1H6Y C4 H1  SING N N 12 
A1H6Y C6 H2  SING N N 13 
A1H6Y C7 H3  SING N N 14 
A1H6Y C3 H4  SING N N 15 
A1H6Y C1 H5  SING N N 16 
A1H6Y C1 H6  SING N N 17 
A1H6Y C1 H7  SING N N 18 
# 
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 
A1H6Y InChI            InChI                1.06  "InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3" 
A1H6Y InChIKey         InChI                1.06  FJLFSYRGFJDJMQ-UHFFFAOYSA-N                               
A1H6Y SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1ccc(Br)cc1"                                
A1H6Y SMILES           CACTVS               3.385 "C[S](=O)(=O)c1ccc(Br)cc1"                                
A1H6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)Br"                                  
A1H6Y SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)Br"                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H6Y 
_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        1-bromanyl-4-methylsulfonyl-benzene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6Y "Create component" 2024-03-27 PDBE 
A1H6Y "Initial release"  2024-11-06 RCSB 
# 
