data_A1H6C
# 
_chem_comp.id                                    A1H6C 
_chem_comp.name                                  "(4-sulfamoylphenyl) 3-(4-methylphenyl)sulfanylpropanoate" 
_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                         "4-sulfamoylphenyl 3-(p-tolylthio)propanoate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-18 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                     A1H6C 
_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        9EP2 
_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 
A1H6C C2   C1  C 0 1 N N N N N N -20.723 37.256 44.235 -0.103 1.223  -0.083 C2   A1H6C 1  
A1H6C C3   C2  C 0 1 N N N N N N -21.369 37.693 45.531 -1.440 1.917  -0.070 C3   A1H6C 2  
A1H6C C4   C3  C 0 1 N N N N N N -22.867 37.376 45.569 -2.557 0.872  -0.037 C4   A1H6C 3  
A1H6C C6   C4  C 0 1 Y N N N N N -22.822 35.117 47.145 -5.309 0.366  0.015  C6   A1H6C 4  
A1H6C C7   C5  C 0 1 Y N N N N N -23.916 34.904 47.975 -6.676 0.616  0.034  C7   A1H6C 5  
A1H6C C8   C6  C 0 1 Y N N N N N -23.723 34.488 49.281 -7.569 -0.438 0.058  C8   A1H6C 6  
A1H6C C9   C7  C 0 1 Y N N N N N -22.442 34.277 49.792 -7.103 -1.740 0.063  C9   A1H6C 7  
A1H6C C10  C8  C 0 1 N N N N N N -22.243 33.797 51.209 -8.080 -2.887 0.089  C10  A1H6C 8  
A1H6C C11  C9  C 0 1 Y N N N N N -21.352 34.499 48.945 -5.744 -1.992 0.044  C11  A1H6C 9  
A1H6C C12  C10 C 0 1 Y N N N N N -21.532 34.914 47.636 -4.845 -0.944 0.020  C12  A1H6C 10 
A1H6C C14  C11 C 0 1 Y N N N N N -18.772 36.381 43.222 2.201  1.259  -0.070 C14  A1H6C 11 
A1H6C C15  C12 C 0 1 Y N N N N N -18.124 35.164 43.357 2.672  0.620  -1.207 C15  A1H6C 12 
A1H6C C16  C13 C 0 1 Y N N N N N -17.415 34.631 42.289 3.864  -0.077 -1.163 C16  A1H6C 13 
A1H6C C17  C14 C 0 1 Y N N N N N -17.363 35.325 41.093 4.586  -0.139 0.015  C17  A1H6C 14 
A1H6C O1   O1  O 0 1 N N N N N N -21.295 37.237 43.161 -0.048 0.016  -0.072 O1   A1H6C 15 
A1H6C S5   S1  S 0 1 N N N N N N -23.144 35.583 45.490 -4.167 1.707  -0.022 S5   A1H6C 16 
A1H6C O13  O2  O 0 1 N N N N N N -19.421 36.880 44.377 1.028  1.946  -0.111 O13  A1H6C 17 
A1H6C S18  S2  S 0 1 N N N N N N -16.530 34.633 39.702 6.106  -1.030 0.069  S18  A1H6C 18 
A1H6C O19  O3  O 0 1 N N N N N N -16.181 35.763 38.837 6.049  -1.983 -0.983 O19  A1H6C 19 
A1H6C N20  N1  N 0 1 N N N N N N -15.180 34.022 40.170 7.312  0.033  -0.328 N20  A1H6C 20 
A1H6C O21  O4  O 0 1 N N N N N N -17.421 33.602 39.180 6.315  -1.385 1.429  O21  A1H6C 21 
A1H6C C22  C15 C 0 1 Y N N N N N -18.013 36.547 40.944 4.119  0.497  1.150  C22  A1H6C 22 
A1H6C C23  C16 C 0 1 Y N N N N N -18.720 37.077 42.013 2.925  1.191  1.112  C23  A1H6C 23 
A1H6C H3B  H1  H 0 1 N N N N N N -20.876 37.173 46.365 -1.511 2.553  0.812  H3B  A1H6C 24 
A1H6C H3A  H2  H 0 1 N N N N N N -21.234 38.779 45.645 -1.541 2.528  -0.967 H3A  A1H6C 25 
A1H6C H4A  H3  H 0 1 N N N N N N -23.296 37.767 46.504 -2.486 0.236  -0.920 H4A  A1H6C 26 
A1H6C H4B  H4  H 0 1 N N N N N N -23.360 37.856 44.711 -2.456 0.261  0.860  H4B  A1H6C 27 
A1H6C H7   H5  H 0 1 N N N N N N -24.917 35.063 47.601 -7.040 1.633  0.031  H7   A1H6C 28 
A1H6C H8   H6  H 0 1 N N N N N N -24.580 34.324 49.917 -8.631 -0.244 0.073  H8   A1H6C 29 
A1H6C H10C H7  H 0 0 N N N N N N -22.236 32.697 51.227 -8.332 -3.173 -0.932 H10C A1H6C 30 
A1H6C H10B H8  H 0 0 N N N N N N -21.284 34.176 51.593 -7.631 -3.736 0.604  H10B A1H6C 31 
A1H6C H10A H9  H 0 0 N N N N N N -23.063 34.169 51.841 -8.986 -2.582 0.614  H10A A1H6C 32 
A1H6C H11  H10 H 0 1 N N N N N N -20.351 34.344 49.319 -5.384 -3.011 0.048  H11  A1H6C 33 
A1H6C H12  H11 H 0 1 N N N N N N -20.677 35.080 46.998 -3.784 -1.142 0.005  H12  A1H6C 34 
A1H6C H15  H12 H 0 1 N N N N N N -18.170 34.629 44.294 2.108  0.667  -2.127 H15  A1H6C 35 
A1H6C H16  H13 H 0 1 N N N N N N -16.908 33.683 42.391 4.232  -0.575 -2.048 H16  A1H6C 36 
A1H6C H20B H14 H 0 0 N N N N N N -14.702 33.628 39.385 8.202  -0.084 0.039  H20B A1H6C 37 
A1H6C H20A H15 H 0 0 N N N N N N -14.614 34.738 40.579 7.128  0.774  -0.927 H20A A1H6C 38 
A1H6C H22  H16 H 0 1 N N N N N N -17.967 37.078 40.004 4.685  0.447  2.068  H22  A1H6C 39 
A1H6C H23  H17 H 0 1 N N N N N N -19.228 38.024 41.911 2.560  1.688  1.999  H23  A1H6C 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 
A1H6C O1  C2   DOUB N N 1  
A1H6C C2  C3   SING N N 2  
A1H6C C3  C4   SING N N 3  
A1H6C C4  S5   SING N N 4  
A1H6C S5  C6   SING N N 5  
A1H6C C6  C7   DOUB Y N 6  
A1H6C C7  C8   SING Y N 7  
A1H6C C8  C9   DOUB Y N 8  
A1H6C C9  C10  SING N N 9  
A1H6C C9  C11  SING Y N 10 
A1H6C C11 C12  DOUB Y N 11 
A1H6C C2  O13  SING N N 12 
A1H6C O13 C14  SING N N 13 
A1H6C C14 C15  DOUB Y N 14 
A1H6C C15 C16  SING Y N 15 
A1H6C C16 C17  DOUB Y N 16 
A1H6C C17 S18  SING N N 17 
A1H6C S18 O19  DOUB N N 18 
A1H6C S18 N20  SING N N 19 
A1H6C S18 O21  DOUB N N 20 
A1H6C C17 C22  SING Y N 21 
A1H6C C22 C23  DOUB Y N 22 
A1H6C C12 C6   SING Y N 23 
A1H6C C23 C14  SING Y N 24 
A1H6C C3  H3B  SING N N 25 
A1H6C C3  H3A  SING N N 26 
A1H6C C4  H4A  SING N N 27 
A1H6C C4  H4B  SING N N 28 
A1H6C C7  H7   SING N N 29 
A1H6C C8  H8   SING N N 30 
A1H6C C10 H10C SING N N 31 
A1H6C C10 H10B SING N N 32 
A1H6C C10 H10A SING N N 33 
A1H6C C11 H11  SING N N 34 
A1H6C C12 H12  SING N N 35 
A1H6C C15 H15  SING N N 36 
A1H6C C16 H16  SING N N 37 
A1H6C N20 H20B SING N N 38 
A1H6C N20 H20A SING N N 39 
A1H6C C22 H22  SING N N 40 
A1H6C C23 H23  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 
A1H6C InChI            InChI                1.06  "InChI=1S/C16H17NO4S2/c1-12-2-6-14(7-3-12)22-11-10-16(18)21-13-4-8-15(9-5-13)23(17,19)20/h2-9H,10-11H2,1H3,(H2,17,19,20)" 
A1H6C InChIKey         InChI                1.06  AQONNBBQRNVHRO-UHFFFAOYSA-N                                                                                               
A1H6C SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(SCCC(=O)Oc2ccc(cc2)[S](N)(=O)=O)cc1"                                                                              
A1H6C SMILES           CACTVS               3.385 "Cc1ccc(SCCC(=O)Oc2ccc(cc2)[S](N)(=O)=O)cc1"                                                                              
A1H6C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)SCCC(=O)Oc2ccc(cc2)S(=O)(=O)N"                                                                                
A1H6C SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)SCCC(=O)Oc2ccc(cc2)S(=O)(=O)N"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H6C 
_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-sulfamoylphenyl) 3-(4-methylphenyl)sulfanylpropanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6C "Create component" 2024-03-18 PDBE 
A1H6C "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H6C 
_pdbx_chem_comp_synonyms.name         "4-sulfamoylphenyl 3-(p-tolylthio)propanoate" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
