data_A1IEL
# 
_chem_comp.id                                    A1IEL 
_chem_comp.name                                  "methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 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                        337.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEL 
_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        9FPV 
_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 
A1IEL C1  C1  C 0 1 Y N N N N N -7.348 -0.045 14.224 -2.951 0.781  0.009  C1  A1IEL 1  
A1IEL C2  C2  C 0 1 Y N N N N N -6.705 -1.238 14.534 -2.547 -0.558 0.044  C2  A1IEL 2  
A1IEL C3  C3  C 0 1 Y N N N N N -6.814 -1.758 15.856 -1.217 -0.869 0.050  C3  A1IEL 3  
A1IEL C4  C4  C 0 1 Y N N N N N -7.603 -1.011 16.806 -0.263 0.146  0.021  C4  A1IEL 4  
A1IEL C5  C5  C 0 1 Y N N N N N -8.234 0.236  16.478 -0.662 1.481  -0.014 C5  A1IEL 5  
A1IEL C6  C6  C 0 1 Y N N N N N -8.133 0.701  15.169 -1.990 1.798  -0.020 C6  A1IEL 6  
A1IEL C9  C7  C 0 1 N N N N N N -6.161 0.689  10.738 -6.201 2.669  -0.048 C9  A1IEL 7  
A1IEL C16 C8  C 0 1 N N N N N N -8.741 -0.434 19.275 2.255  1.366  -0.015 C16 A1IEL 8  
A1IEL C20 C9  C 0 1 Y N N N N N -6.623 1.025  19.535 4.436  1.073  -1.207 C20 A1IEL 9  
A1IEL O14 O1  O 0 1 N N N N N N -4.783 -3.283 16.896 0.274  -2.651 1.117  O14 A1IEL 10 
A1IEL S11 S1  S 0 1 N N N N N N -5.987 -3.361 16.099 -0.708 -2.555 0.094  S11 A1IEL 11 
A1IEL O12 O2  O 0 1 N N N N N N -6.898 -4.533 16.334 -1.896 -3.334 0.083  O12 A1IEL 12 
A1IEL N13 N1  N 0 1 N N N N N N -5.404 -3.593 14.405 0.071  -2.869 -1.333 N13 A1IEL 13 
A1IEL C7  C10 C 0 1 N N N N N N -7.224 0.489  12.920 -4.385 1.120  -0.004 C7  A1IEL 14 
A1IEL O10 O3  O 0 1 N N N N N N -7.647 1.615  12.833 -5.218 0.235  0.017  O10 A1IEL 15 
A1IEL O8  O4  O 0 1 N N N N N N -6.601 -0.120 11.870 -4.772 2.410  -0.038 O8  A1IEL 16 
A1IEL S15 S2  S 0 1 N N N N N N -7.760 -1.739 18.417 1.452  -0.259 0.030  S15 A1IEL 17 
A1IEL C17 C11 C 0 1 Y N N N N N -7.999 0.784  19.786 3.751  1.187  -0.012 C17 A1IEL 18 
A1IEL C21 C12 C 0 1 Y N N N N N -5.988 2.183  20.028 5.809  0.909  -1.204 C21 A1IEL 19 
A1IEL C22 C13 C 0 1 Y N N N N N -6.724 3.118  20.772 6.497  0.859  -0.006 C22 A1IEL 20 
A1IEL C19 C14 C 0 1 Y N N N N N -8.095 2.890  21.019 5.812  0.974  1.189  C19 A1IEL 21 
A1IEL C18 C15 C 0 1 Y N N N N N -8.736 1.737  20.527 4.439  1.138  1.186  C18 A1IEL 22 
A1IEL H1  H1  H 0 1 N N N N N N -6.132 -1.763 13.784 -3.287 -1.345 0.067  H1  A1IEL 23 
A1IEL H2  H2  H 0 1 N N N N N N -8.773 0.799  17.226 0.080  2.265  -0.036 H2  A1IEL 24 
A1IEL H3  H3  H 0 1 N N N N N N -8.637 1.608  14.869 -2.299 2.832  -0.047 H3  A1IEL 25 
A1IEL H4  H4  H 0 1 N N N N N N -5.683 0.042  9.988  -6.653 2.252  0.852  H4  A1IEL 26 
A1IEL H5  H5  H 0 1 N N N N N N -7.029 1.192  10.287 -6.375 3.745  -0.076 H5  A1IEL 27 
A1IEL H6  H6  H 0 1 N N N N N N -5.440 1.443  11.085 -6.648 2.206  -0.928 H6  A1IEL 28 
A1IEL H7  H7  H 0 1 N N N N N N -9.506 -0.080 18.568 1.954  1.896  -0.919 H7  A1IEL 29 
A1IEL H8  H8  H 0 1 N N N N N N -9.231 -0.906 20.139 1.957  1.944  0.860  H8  A1IEL 30 
A1IEL H9  H9  H 0 1 N N N N N N -6.054 0.311  18.958 3.898  1.107  -2.143 H9  A1IEL 31 
A1IEL H10 H10 H 0 1 N N N N N N -4.905 -4.457 14.339 0.778  -3.533 -1.364 H10 A1IEL 32 
A1IEL H11 H11 H 0 1 N N N N N N -6.187 -3.612 13.783 -0.180 -2.390 -2.138 H11 A1IEL 33 
A1IEL H12 H12 H 0 1 N N N N N N -4.939 2.350  19.834 6.344  0.819  -2.138 H12 A1IEL 34 
A1IEL H13 H13 H 0 1 N N N N N N -6.244 4.007  21.153 7.569  0.730  -0.004 H13 A1IEL 35 
A1IEL H14 H14 H 0 1 N N N N N N -8.660 3.610  21.593 6.349  0.935  2.125  H14 A1IEL 36 
A1IEL H15 H15 H 0 1 N N N N N N -9.788 1.581  20.715 3.904  1.227  2.120  H15 A1IEL 37 
# 
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 
A1IEL C9  O8  SING N N 1  
A1IEL O8  C7  SING N N 2  
A1IEL O10 C7  DOUB N N 3  
A1IEL C7  C1  SING N N 4  
A1IEL C1  C2  DOUB Y N 5  
A1IEL C1  C6  SING Y N 6  
A1IEL N13 S11 SING N N 7  
A1IEL C2  C3  SING Y N 8  
A1IEL C6  C5  DOUB Y N 9  
A1IEL C3  S11 SING N N 10 
A1IEL C3  C4  DOUB Y N 11 
A1IEL S11 O12 DOUB N N 12 
A1IEL S11 O14 DOUB N N 13 
A1IEL C5  C4  SING Y N 14 
A1IEL C4  S15 SING N N 15 
A1IEL S15 C16 SING N N 16 
A1IEL C16 C17 SING N N 17 
A1IEL C20 C17 DOUB Y N 18 
A1IEL C20 C21 SING Y N 19 
A1IEL C17 C18 SING Y N 20 
A1IEL C21 C22 DOUB Y N 21 
A1IEL C18 C19 DOUB Y N 22 
A1IEL C22 C19 SING Y N 23 
A1IEL C2  H1  SING N N 24 
A1IEL C5  H2  SING N N 25 
A1IEL C6  H3  SING N N 26 
A1IEL C9  H4  SING N N 27 
A1IEL C9  H5  SING N N 28 
A1IEL C9  H6  SING N N 29 
A1IEL C16 H7  SING N N 30 
A1IEL C16 H8  SING N N 31 
A1IEL C20 H9  SING N N 32 
A1IEL N13 H10 SING N N 33 
A1IEL N13 H11 SING N N 34 
A1IEL C21 H12 SING N N 35 
A1IEL C22 H13 SING N N 36 
A1IEL C19 H14 SING N N 37 
A1IEL C18 H15 SING N N 38 
# 
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 
A1IEL InChI            InChI                1.06  "InChI=1S/C15H15NO4S2/c1-20-15(17)12-7-8-13(14(9-12)22(16,18)19)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,18,19)" 
A1IEL InChIKey         InChI                1.06  CXBXZNMRTZQGLF-UHFFFAOYSA-N                                                                                         
A1IEL SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O)=O"                                                                         
A1IEL SMILES           CACTVS               3.385 "COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O)=O"                                                                         
A1IEL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCc2ccccc2"                                                                           
A1IEL SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCc2ccccc2"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IEL 
_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-(phenylmethylsulfanyl)-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 
A1IEL "Create component" 2024-06-13 PDBE 
A1IEL "Initial release"  2025-06-25 RCSB 
# 
