data_A1IEN
# 
_chem_comp.id                                    A1IEN 
_chem_comp.name                                  "methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 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                        351.440 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEN 
_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        9FPR 
_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 
A1IEN C13 C1  C 0 1 N N N N N N 17.966 6.873  14.097 3.563  0.916  -0.028 C13 A1IEN 1  
A1IEN C20 C2  C 0 1 N N N N N N 17.405 0.958  11.371 -3.989 -2.173 0.004  C20 A1IEN 2  
A1IEN C12 C3  C 0 1 N N N N N N 16.441 7.107  13.873 2.232  0.162  -0.018 C12 A1IEN 3  
A1IEN C16 C4  C 0 1 Y N N N N N 19.534 10.416 14.381 6.269  -1.455 -1.172 C16 A1IEN 4  
A1IEN O22 O1  O 0 1 N N N N N N 17.527 -0.148 12.081 -3.848 -3.513 0.035  O22 A1IEN 5  
A1IEN C23 C5  C 0 1 N N N N N N 17.978 -1.352 11.422 -5.066 -4.304 0.045  C23 A1IEN 6  
A1IEN O21 O2  O 0 1 N N N N N N 17.663 1.026  10.153 -5.099 -1.679 -0.013 O21 A1IEN 7  
A1IEN C2  C6  C 0 1 Y N N N N N 16.904 2.073  12.164 -2.797 -1.307 -0.008 C2  A1IEN 8  
A1IEN C3  C7  C 0 1 Y N N N N N 16.848 3.335  11.500 -1.519 -1.874 0.007  C3  A1IEN 9  
A1IEN C4  C8  C 0 1 Y N N N N N 16.393 4.380  12.334 -0.415 -1.069 -0.004 C4  A1IEN 10 
A1IEN C5  C9  C 0 1 Y N N N N N 16.078 4.288  13.717 -0.563 0.316  -0.031 C5  A1IEN 11 
A1IEN C6  C10 C 0 1 Y N N N N N 16.193 3.007  14.329 -1.835 0.884  -0.045 C6  A1IEN 12 
A1IEN S7  S1  S 0 1 N N N N N N 15.782 2.821  16.005 -2.016 2.637  -0.079 S7  A1IEN 13 
A1IEN O9  O3  O 0 1 N N N N N N 14.486 3.437  16.177 -3.413 2.897  -0.053 O9  A1IEN 14 
A1IEN N10 N1  N 0 1 N N N N N N 15.704 1.220  16.115 -1.406 3.220  1.346  N10 A1IEN 15 
A1IEN O8  O4  O 0 1 N N N N N N 16.889 3.347  16.857 -1.156 3.109  -1.107 O8  A1IEN 16 
A1IEN C1  C11 C 0 1 Y N N N N N 16.690 1.978  13.502 -2.942 0.084  -0.040 C1  A1IEN 17 
A1IEN S11 S2  S 0 1 N N N N N N 15.479 5.751  14.604 0.863  1.352  -0.045 S11 A1IEN 18 
A1IEN C14 C12 C 0 1 Y N N N N N 18.815 8.133  13.821 4.701  -0.073 -0.006 C14 A1IEN 19 
A1IEN C18 C13 C 0 1 Y N N N N N 19.584 8.161  12.673 5.218  -0.504 1.202  C18 A1IEN 20 
A1IEN C19 C14 C 0 1 Y N N N N N 20.325 9.327  12.398 6.268  -1.402 1.222  C19 A1IEN 21 
A1IEN C17 C15 C 0 1 Y N N N N N 20.283 10.486 13.217 6.791  -1.882 0.035  C17 A1IEN 22 
A1IEN C15 C16 C 0 1 Y N N N N N 18.753 9.262  14.620 5.226  -0.549 -1.192 C15 A1IEN 23 
A1IEN H1  H1  H 0 1 N N N N N N 18.300 6.070  13.423 3.629  1.525  -0.929 H1  A1IEN 24 
A1IEN H2  H2  H 0 1 N N N N N N 18.124 6.565  15.141 3.623  1.559  0.850  H2  A1IEN 25 
A1IEN H3  H3  H 0 1 N N N N N N 16.147 8.056  14.345 2.172  -0.481 -0.897 H3  A1IEN 26 
A1IEN H4  H4  H 0 1 N N N N N N 16.236 7.156  12.793 2.166  -0.448 0.883  H4  A1IEN 27 
A1IEN H5  H5  H 0 1 N N N N N N 19.547 11.228 15.093 6.680  -1.827 -2.099 H5  A1IEN 28 
A1IEN H6  H6  H 0 1 N N N N N N 18.024 -2.174 12.151 -5.646 -4.090 -0.853 H6  A1IEN 29 
A1IEN H7  H7  H 0 1 N N N N N N 17.276 -1.614 10.617 -4.811 -5.363 0.071  H7  A1IEN 30 
A1IEN H8  H8  H 0 1 N N N N N N 18.978 -1.184 10.996 -5.656 -4.051 0.927  H8  A1IEN 31 
A1IEN H9  H9  H 0 1 N N N N N N 17.125 3.476  10.466 -1.404 -2.948 0.027  H9  A1IEN 32 
A1IEN H10 H10 H 0 1 N N N N N N 16.272 5.349  11.873 0.572  -1.506 0.007  H10 A1IEN 33 
A1IEN H11 H11 H 0 1 N N N N N N 15.469 0.961  17.052 -1.009 4.104  1.378  H11 A1IEN 34 
A1IEN H12 H12 H 0 1 N N N N N N 15.004 0.877  15.489 -1.445 2.677  2.149  H12 A1IEN 35 
A1IEN H13 H13 H 0 1 N N N N N N 16.920 1.034  13.973 -3.928 0.525  -0.056 H13 A1IEN 36 
A1IEN H14 H14 H 0 1 N N N N N N 19.616 7.313  12.005 4.807  -0.133 2.129  H14 A1IEN 37 
A1IEN H15 H15 H 0 1 N N N N N N 20.956 9.340  11.521 6.673  -1.739 2.165  H15 A1IEN 38 
A1IEN H16 H16 H 0 1 N N N N N N 20.814 11.386 12.944 7.606  -2.590 0.052  H16 A1IEN 39 
A1IEN H17 H17 H 0 1 N N N N N N 18.078 9.261  15.463 4.822  -0.212 -2.135 H17 A1IEN 40 
# 
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 
A1IEN O21 C20 DOUB N N 1  
A1IEN C20 O22 SING N N 2  
A1IEN C20 C2  SING N N 3  
A1IEN C23 O22 SING N N 4  
A1IEN C3  C2  DOUB Y N 5  
A1IEN C3  C4  SING Y N 6  
A1IEN C2  C1  SING Y N 7  
A1IEN C4  C5  DOUB Y N 8  
A1IEN C19 C18 DOUB Y N 9  
A1IEN C19 C17 SING Y N 10 
A1IEN C18 C14 SING Y N 11 
A1IEN C17 C16 DOUB Y N 12 
A1IEN C1  C6  DOUB Y N 13 
A1IEN C5  C6  SING Y N 14 
A1IEN C5  S11 SING N N 15 
A1IEN C14 C13 SING N N 16 
A1IEN C14 C15 DOUB Y N 17 
A1IEN C12 C13 SING N N 18 
A1IEN C12 S11 SING N N 19 
A1IEN C6  S7  SING N N 20 
A1IEN C16 C15 SING Y N 21 
A1IEN S7  N10 SING N N 22 
A1IEN S7  O9  DOUB N N 23 
A1IEN S7  O8  DOUB N N 24 
A1IEN C13 H1  SING N N 25 
A1IEN C13 H2  SING N N 26 
A1IEN C12 H3  SING N N 27 
A1IEN C12 H4  SING N N 28 
A1IEN C16 H5  SING N N 29 
A1IEN C23 H6  SING N N 30 
A1IEN C23 H7  SING N N 31 
A1IEN C23 H8  SING N N 32 
A1IEN C3  H9  SING N N 33 
A1IEN C4  H10 SING N N 34 
A1IEN N10 H11 SING N N 35 
A1IEN N10 H12 SING N N 36 
A1IEN C1  H13 SING N N 37 
A1IEN C18 H14 SING N N 38 
A1IEN C19 H15 SING N N 39 
A1IEN C17 H16 SING N N 40 
A1IEN C15 H17 SING N N 41 
# 
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 
A1IEN InChI            InChI                1.06  "InChI=1S/C16H17NO4S2/c1-21-16(18)13-7-8-14(15(11-13)23(17,19)20)22-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H2,17,19,20)" 
A1IEN InChIKey         InChI                1.06  DJFWXUDQIPGFCA-UHFFFAOYSA-N                                                                                                 
A1IEN SMILES_CANONICAL CACTVS               3.385 "COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(=O)=O"                                                                                
A1IEN SMILES           CACTVS               3.385 "COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(=O)=O"                                                                                
A1IEN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCCc2ccccc2"                                                                                  
A1IEN SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCCc2ccccc2"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IEN 
_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-(2-phenylethylsulfanyl)-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 
A1IEN "Create component" 2024-06-13 PDBE 
A1IEN "Initial release"  2025-06-25 RCSB 
# 
