data_A1H6X
# 
_chem_comp.id                                    A1H6X 
_chem_comp.name                                  4-iodanylbenzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 I N 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                    2025-04-04 
_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                        283.087 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6X 
_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        9ET4 
_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 
A1H6X C4 C1 C 0 1 Y N N N N N -8.559  -21.624 23.439 -0.788 -0.000 -0.019 C4 A1H6X 1  
A1H6X C5 C2 C 0 1 Y N N N N N -7.751  -22.410 24.256 -0.097 1.198  -0.030 C5 A1H6X 2  
A1H6X C6 C3 C 0 1 Y N N N N N -6.390  -22.393 24.043 1.286  1.198  -0.053 C6 A1H6X 3  
A1H6X N1 N1 N 0 1 N N N N N N -3.418  -21.789 24.201 4.254  0.000  1.480  N1 A1H6X 4  
A1H6X C3 C4 C 0 1 Y N N N N N -8.025  -20.796 22.457 -0.096 -1.198 -0.025 C3 A1H6X 5  
A1H6X S1 S1 S 0 1 N N N N N N -4.142  -21.540 22.795 3.739  0.001  -0.093 S1 A1H6X 6  
A1H6X O1 O1 O 0 1 N N N N N N -3.803  -20.225 22.337 4.131  1.251  -0.644 O1 A1H6X 7  
A1H6X O2 O2 O 0 1 N N N N N N -3.872  -22.664 21.944 4.131  -1.248 -0.645 O2 A1H6X 8  
A1H6X C1 C5 C 0 1 Y N N N N N -5.869  -21.560 23.066 1.977  0.001  -0.065 C1 A1H6X 9  
A1H6X C2 C6 C 0 1 Y N N N N N -6.663  -20.770 22.259 1.286  -1.197 -0.048 C2 A1H6X 10 
A1H6X I1 I1 I 0 1 N N N N N N -10.654 -21.650 23.683 -2.882 -0.001 0.016  I1 A1H6X 11 
A1H6X H1 H1 H 0 1 N N N N N N -8.181  -23.018 25.038 -0.637 2.133  -0.021 H1 A1H6X 12 
A1H6X H2 H2 H 0 1 N N N N N N -5.737  -23.021 24.630 1.825  2.133  -0.062 H2 A1H6X 13 
A1H6X H3 H3 H 0 1 N N N N N N -3.595  -21.015 24.809 5.097  -0.419 1.714  H3 A1H6X 14 
A1H6X H4 H4 H 0 1 N N N N N N -3.774  -22.627 24.615 3.714  0.420  2.168  H4 A1H6X 15 
A1H6X H5 H5 H 0 1 N N N N N N -8.674  -20.178 21.854 -0.635 -2.133 -0.011 H5 A1H6X 16 
A1H6X H6 H6 H 0 1 N N N N N N -6.227  -20.147 21.492 1.827  -2.132 -0.052 H6 A1H6X 17 
# 
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 
A1H6X O2 S1 DOUB N N 1  
A1H6X C2 C3 DOUB Y N 2  
A1H6X C2 C1 SING Y N 3  
A1H6X O1 S1 DOUB N N 4  
A1H6X C3 C4 SING Y N 5  
A1H6X S1 C1 SING N N 6  
A1H6X S1 N1 SING N N 7  
A1H6X C1 C6 DOUB Y N 8  
A1H6X C4 I1 SING N N 9  
A1H6X C4 C5 DOUB Y N 10 
A1H6X C6 C5 SING Y N 11 
A1H6X C5 H1 SING N N 12 
A1H6X C6 H2 SING N N 13 
A1H6X N1 H3 SING N N 14 
A1H6X N1 H4 SING N N 15 
A1H6X C3 H5 SING N N 16 
A1H6X C2 H6 SING N N 17 
# 
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 
A1H6X InChI            InChI                1.06  "InChI=1S/C6H6INO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)" 
A1H6X InChIKey         InChI                1.06  KQZFABSTXSNEQH-UHFFFAOYSA-N                                       
A1H6X SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(I)cc1"                                         
A1H6X SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(I)cc1"                                         
A1H6X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N)I"                                           
A1H6X SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1S(=O)(=O)N)I"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H6X 
_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        4-iodanylbenzenesulfonamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6X "Create component" 2024-03-27 PDBE 
A1H6X "Initial release"  2025-04-09 RCSB 
# 
