data_A1IEO
# 
_chem_comp.id                                    A1IEO 
_chem_comp.name                                  "methyl 4-chloranyl-3-sulfamoyl-benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 Cl N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_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                        249.671 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEO 
_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        9FPT 
_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 
A1IEO C10 C1  C  0 1 N N N N N N 19.207 3.280 11.159 5.454  0.144  -0.032 C10 A1IEO 1  
A1IEO O14 O1  O  0 1 N N N N N N 13.867 2.702 16.648 -1.563 2.490  0.087  O14 A1IEO 2  
A1IEO S12 S1  S  0 1 N N N N N N 15.286 2.669 16.738 -2.071 1.163  0.091  S12 A1IEO 3  
A1IEO O13 O2  O  0 1 N N N N N N 15.885 2.881 18.032 -2.924 0.660  1.110  O13 A1IEO 4  
A1IEO N15 N1  N  0 1 N N N N N N 15.823 1.324 16.124 -2.885 0.969  -1.338 N15 A1IEO 5  
A1IEO C1  C2  C  0 1 Y N N N N N 15.780 4.007 15.712 -0.671 0.094  0.044  C1  A1IEO 6  
A1IEO C6  C3  C  0 1 Y N N N N N 15.393 5.326 15.994 -0.850 -1.279 0.007  C6  A1IEO 7  
A1IEO CL7 CL1 CL 0 0 N N N N N N 14.422 5.706 17.341 -2.455 -1.942 0.009  CL7 A1IEO 8  
A1IEO C5  C4  C  0 1 Y N N N N N 15.778 6.351 15.181 0.245  -2.126 -0.030 C5  A1IEO 9  
A1IEO C4  C5  C  0 1 Y N N N N N 16.678 6.171 14.132 1.523  -1.606 -0.032 C4  A1IEO 10 
A1IEO C3  C6  C  0 1 Y N N N N N 17.133 4.838 13.903 1.710  -0.222 0.004  C3  A1IEO 11 
A1IEO C2  C7  C  0 1 Y N N N N N 16.645 3.805 14.654 0.601  0.626  0.036  C2  A1IEO 12 
A1IEO C8  C8  C  0 1 N N N N N N 18.084 4.677 12.818 3.075  0.341  0.003  C8  A1IEO 13 
A1IEO O11 O3  O  0 1 N N N N N N 18.923 5.606 12.464 3.235  1.545  0.035  O11 A1IEO 14 
A1IEO O9  O4  O  0 1 N N N N N N 18.248 3.479 12.266 4.142  -0.480 -0.033 O9  A1IEO 15 
A1IEO H1  H1  H  0 1 N N N N N N 19.193 2.226 10.846 5.572  0.739  0.873  H1  A1IEO 16 
A1IEO H2  H2  H  0 1 N N N N N N 18.924 3.918 10.309 6.223  -0.628 -0.063 H2  A1IEO 17 
A1IEO H3  H3  H  0 1 N N N N N N 20.219 3.548 11.498 5.550  0.789  -0.906 H3  A1IEO 18 
A1IEO H4  H4  H  0 1 N N N N N N 15.545 0.558 16.704 -2.552 0.348  -2.005 H4  A1IEO 19 
A1IEO H5  H5  H  0 1 N N N N N N 15.444 1.202 15.206 -3.694 1.476  -1.508 H5  A1IEO 20 
A1IEO H6  H6  H  0 1 N N N N N N 15.372 7.336 15.356 0.099  -3.196 -0.058 H6  A1IEO 21 
A1IEO H7  H7  H  0 1 N N N N N N 17.014 6.998 13.524 2.376  -2.267 -0.061 H7  A1IEO 22 
A1IEO H8  H8  H  0 1 N N N N N N 16.946 2.796 14.412 0.739  1.697  0.065  H8  A1IEO 23 
# 
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 
A1IEO C10 O9  SING N N 1  
A1IEO O9  C8  SING N N 2  
A1IEO O11 C8  DOUB N N 3  
A1IEO C8  C3  SING N N 4  
A1IEO C3  C4  DOUB Y N 5  
A1IEO C3  C2  SING Y N 6  
A1IEO C4  C5  SING Y N 7  
A1IEO C2  C1  DOUB Y N 8  
A1IEO C5  C6  DOUB Y N 9  
A1IEO C1  C6  SING Y N 10 
A1IEO C1  S12 SING N N 11 
A1IEO C6  CL7 SING N N 12 
A1IEO N15 S12 SING N N 13 
A1IEO O14 S12 DOUB N N 14 
A1IEO S12 O13 DOUB N N 15 
A1IEO C10 H1  SING N N 16 
A1IEO C10 H2  SING N N 17 
A1IEO C10 H3  SING N N 18 
A1IEO N15 H4  SING N N 19 
A1IEO N15 H5  SING N N 20 
A1IEO C5  H6  SING N N 21 
A1IEO C4  H7  SING N N 22 
A1IEO C2  H8  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 
A1IEO InChI            InChI                1.06  "InChI=1S/C8H8ClNO4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3,(H2,10,12,13)" 
A1IEO InChIKey         InChI                1.06  IPQHNKPCTMMTLI-UHFFFAOYSA-N                                                          
A1IEO SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O"                                                  
A1IEO SMILES           CACTVS               3.385 "COC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O"                                                  
A1IEO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl"                                                    
A1IEO SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IEO 
_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        "methyl 4-chloranyl-3-sulfamoyl-benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IEO "Create component" 2024-06-13 PDBE 
A1IEO "Initial release"  2025-06-25 RCSB 
# 
