data_A1IEM
# 
_chem_comp.id                                    A1IEM 
_chem_comp.name                                  "methyl 4-methylsulfanyl-3-sulfamoyl-benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O4 S2" 
_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                        261.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEM 
_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        9FPS 
_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 
A1IEM C10 C1  C 0 1 N N N N N N -1.277 8.472 15.249 5.549  -0.167 -0.035 C10 A1IEM 1  
A1IEM O14 O1  O 0 1 N N N N N N -4.082 6.171 8.733  -1.211 2.812  0.083  O14 A1IEM 2  
A1IEM S12 S1  S 0 1 N N N N N N -3.278 4.794 8.885  -1.838 1.538  0.092  S12 A1IEM 3  
A1IEM O13 O2  O 0 1 N N N N N N -2.253 4.554 7.764  -2.734 1.118  1.113  O13 A1IEM 4  
A1IEM N15 N1  N 0 1 N N N N N N -4.412 3.588 9.115  -2.667 1.415  -1.337 N15 A1IEM 5  
A1IEM C1  C2  C 0 1 Y N N N N N -2.440 4.832 10.469 -0.542 0.345  0.046  C1  A1IEM 6  
A1IEM C6  C3  C 0 1 Y N N N N N -1.731 3.694 10.899 -0.847 -1.014 0.014  C6  A1IEM 7  
A1IEM S7  S2  S 0 1 N N N N N N -1.613 2.281 9.778  -2.530 -1.537 0.020  S7  A1IEM 8  
A1IEM C16 C4  C 0 1 N N N N N N -0.856 1.053 10.904 -2.395 -3.345 -0.029 C16 A1IEM 9  
A1IEM C5  C5  C 0 1 Y N N N N N -1.104 3.660 12.132 0.175  -1.960 -0.023 C5  A1IEM 10 
A1IEM C4  C6  C 0 1 Y N N N N N -1.198 4.826 12.954 1.480  -1.558 -0.027 C4  A1IEM 11 
A1IEM C3  C7  C 0 1 Y N N N N N -1.938 5.948 12.547 1.790  -0.194 0.006  C3  A1IEM 12 
A1IEM C2  C8  C 0 1 Y N N N N N -2.595 5.950 11.293 0.761  0.754  0.037  C2  A1IEM 13 
A1IEM C8  C9  C 0 1 N N N N N N -2.058 7.169 13.364 3.197  0.244  0.002  C8  A1IEM 14 
A1IEM O11 O3  O 0 1 N N N N N N -2.705 8.147 12.979 3.465  1.429  0.030  O11 A1IEM 15 
A1IEM O9  O4  O 0 1 N N N N N N -1.475 7.276 14.520 4.187  -0.670 -0.033 O9  A1IEM 16 
A1IEM H1  H1  H 0 1 N N N N N N -0.755 8.246 16.191 5.702  0.464  -0.911 H1  A1IEM 17 
A1IEM H2  H2  H 0 1 N N N N N N -0.671 9.169 14.652 5.721  0.418  0.869  H2  A1IEM 18 
A1IEM H3  H3  H 0 1 N N N N N N -2.251 8.931 15.471 6.245  -1.005 -0.065 H3  A1IEM 19 
A1IEM H4  H4  H 0 1 N N N N N N -5.025 3.844 9.863  -2.725 2.179  -1.931 H4  A1IEM 20 
A1IEM H5  H5  H 0 1 N N N N N N -4.943 3.465 8.276  -3.095 0.579  -1.579 H5  A1IEM 21 
A1IEM H6  H6  H 0 1 N N N N N N -0.709 0.104 10.367 -1.846 -3.693 0.846  H6  A1IEM 22 
A1IEM H7  H7  H 0 1 N N N N N N 0.116  1.429 11.256 -3.393 -3.784 -0.030 H7  A1IEM 23 
A1IEM H8  H8  H 0 1 N N N N N N -1.519 0.888 11.766 -1.866 -3.646 -0.934 H8  A1IEM 24 
A1IEM H9  H9  H 0 1 N N N N N N -0.564 2.785 12.461 -0.065 -3.013 -0.048 H9  A1IEM 25 
A1IEM H10 H10 H 0 1 N N N N N N -0.690 4.844 13.907 2.272  -2.291 -0.054 H10 A1IEM 26 
A1IEM H11 H11 H 0 1 N N N N N N -3.198 6.790 10.982 0.997  1.808  0.057  H11 A1IEM 27 
# 
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 
A1IEM O13 S12 DOUB N N 1  
A1IEM O14 S12 DOUB N N 2  
A1IEM S12 N15 SING N N 3  
A1IEM S12 C1  SING N N 4  
A1IEM S7  C6  SING N N 5  
A1IEM S7  C16 SING N N 6  
A1IEM C1  C6  DOUB Y N 7  
A1IEM C1  C2  SING Y N 8  
A1IEM C6  C5  SING Y N 9  
A1IEM C2  C3  DOUB Y N 10 
A1IEM C5  C4  DOUB Y N 11 
A1IEM C3  C4  SING Y N 12 
A1IEM C3  C8  SING N N 13 
A1IEM O11 C8  DOUB N N 14 
A1IEM C8  O9  SING N N 15 
A1IEM O9  C10 SING N N 16 
A1IEM C10 H1  SING N N 17 
A1IEM C10 H2  SING N N 18 
A1IEM C10 H3  SING N N 19 
A1IEM N15 H4  SING N N 20 
A1IEM N15 H5  SING N N 21 
A1IEM C16 H6  SING N N 22 
A1IEM C16 H7  SING N N 23 
A1IEM C16 H8  SING N N 24 
A1IEM C5  H9  SING N N 25 
A1IEM C4  H10 SING N N 26 
A1IEM C2  H11 SING N N 27 
# 
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 
A1IEM InChI            InChI                1.06  "InChI=1S/C9H11NO4S2/c1-14-9(11)6-3-4-7(15-2)8(5-6)16(10,12)13/h3-5H,1-2H3,(H2,10,12,13)" 
A1IEM InChIKey         InChI                1.06  IYPAKUHNZKJUGX-UHFFFAOYSA-N                                                               
A1IEM SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(SC)c(c1)[S](N)(=O)=O"                                                       
A1IEM SMILES           CACTVS               3.385 "COC(=O)c1ccc(SC)c(c1)[S](N)(=O)=O"                                                       
A1IEM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)SC"                                                         
A1IEM SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)SC"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IEM 
_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-methylsulfanyl-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 
A1IEM "Create component" 2024-06-13 PDBE 
A1IEM "Initial release"  2025-06-25 RCSB 
# 
