data_A1E1G
# 
_chem_comp.id                                    A1E1G 
_chem_comp.name                                  "2-bromanyl-~{N}-[2-[4-[(3-phenylphenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Br N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-12-01 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        516.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1E1G 
_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        9XV1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1E1G C10 C1  C  0 1 Y N N N N N 11.856 38.171 47.332 0.004  -3.761 0.055  C10 A1E1G 1  
A1E1G C11 C2  C  0 1 Y N N N N N 11.868 36.816 47.083 -0.296 -3.108 1.236  C11 A1E1G 2  
A1E1G C12 C3  C  0 1 Y N N N N N 11.998 35.942 48.144 -1.575 -2.631 1.456  C12 A1E1G 3  
A1E1G C17 C4  C  0 1 N N N N N N 9.014  38.957 45.350 2.732  -2.000 -0.299 C17 A1E1G 4  
A1E1G C20 C5  C  0 1 Y N N N N N 6.462  39.139 44.906 3.583  0.222  -0.252 C20 A1E1G 5  
A1E1G C01 C6  C  0 1 N N N N N N 11.864 33.363 54.659 -7.127 1.427  0.306  C01 A1E1G 6  
A1E1G C02 C7  C  0 1 N N N N N N 12.260 34.538 53.766 -5.733 0.906  0.066  C02 A1E1G 7  
A1E1G C05 C8  C  0 1 N N N N N N 11.624 36.015 51.830 -4.052 -0.851 0.213  C05 A1E1G 8  
A1E1G C06 C9  C  0 1 N N N N N N 12.276 35.453 50.576 -3.947 -2.286 0.734  C06 A1E1G 9  
A1E1G C07 C10 C  0 1 Y N N N N N 12.125 36.440 49.428 -2.553 -2.806 0.495  C07 A1E1G 10 
A1E1G C08 C11 C  0 1 Y N N N N N 12.123 37.809 49.677 -2.252 -3.458 -0.687 C08 A1E1G 11 
A1E1G C09 C12 C  0 1 Y N N N N N 11.989 38.692 48.612 -0.974 -3.936 -0.906 C09 A1E1G 12 
A1E1G C21 C13 C  0 1 Y N N N N N 5.484  40.092 44.705 4.746  0.955  -0.433 C21 A1E1G 13 
A1E1G C22 C14 C  0 1 Y N N N N N 4.214  39.713 44.330 4.899  2.180  0.211  C22 A1E1G 14 
A1E1G C23 C15 C  0 1 Y N N N N N 3.909  38.368 44.164 3.884  2.662  1.035  C23 A1E1G 15 
A1E1G C24 C16 C  0 1 Y N N N N N 4.902  37.414 44.366 2.729  1.926  1.210  C24 A1E1G 16 
A1E1G C25 C17 C  0 1 Y N N N N N 6.188  37.793 44.746 2.573  0.713  0.567  C25 A1E1G 17 
A1E1G C26 C18 C  0 1 Y N N N N N 3.182  40.814 44.131 6.142  2.969  0.022  C26 A1E1G 18 
A1E1G C27 C19 C  0 1 Y N N N N N 3.023  41.754 45.142 6.296  4.195  0.666  C27 A1E1G 19 
A1E1G C28 C20 C  0 1 Y N N N N N 2.092  42.771 44.996 7.454  4.925  0.486  C28 A1E1G 20 
A1E1G C29 C21 C  0 1 Y N N N N N 1.320  42.832 43.842 8.459  4.442  -0.332 C29 A1E1G 21 
A1E1G C30 C22 C  0 1 Y N N N N N 1.480  41.886 42.838 8.311  3.226  -0.974 C30 A1E1G 22 
A1E1G C31 C23 C  0 1 Y N N N N N 2.418  40.871 42.978 7.160  2.484  -0.797 C31 A1E1G 23 
A1E1G N04 N1  N  0 1 N N N N N N 11.328 34.908 52.718 -5.407 -0.345 0.446  N04 A1E1G 24 
A1E1G N16 N2  N  0 1 N N N N N N 10.085 39.825 45.758 2.487  -3.147 -0.963 N16 A1E1G 25 
A1E1G N19 N3  N  0 1 N N N N N N 7.756  39.665 45.287 3.424  -1.010 -0.897 N19 A1E1G 26 
A1E1G O03 O1  O  0 1 N N N N N N 13.286 35.131 53.930 -4.906 1.613  -0.468 O03 A1E1G 27 
A1E1G O14 O2  O  0 1 N N N N N N 12.072 38.646 44.654 2.224  -4.547 1.053  O14 A1E1G 28 
A1E1G O15 O3  O  0 1 N N N N N N 12.547 40.459 46.031 1.518  -5.406 -1.186 O15 A1E1G 29 
A1E1G O18 O4  O  0 1 N N N N N N 9.187  37.797 45.110 2.328  -1.858 0.839  O18 A1E1G 30 
A1E1G S13 S1  S  0 1 N N N N N N 11.675 39.274 45.926 1.636  -4.363 -0.228 S13 A1E1G 31 
A1E1G H1  H1  H  0 1 N N N N N N 11.777 36.443 46.073 0.468  -2.972 1.987  H1  A1E1G 32 
A1E1G H2  H2  H  0 1 N N N N N N 12.000 34.876 47.972 -1.810 -2.122 2.379  H2  A1E1G 33 
A1E1G H3  H3  H  0 1 N N N N N N 11.418 33.761 55.582 -7.845 0.796  -0.218 H3  A1E1G 34 
A1E1G H4  H4  H  0 1 N N N N N N 11.120 32.754 54.125 -7.342 1.411  1.374  H4  A1E1G 35 
A1E1G H6  H6  H  0 1 N N N N N N 12.311 36.717 52.325 -3.333 -0.220 0.738  H6  A1E1G 36 
A1E1G H7  H7  H  0 1 N N N N N N 10.694 36.539 51.564 -3.837 -0.835 -0.855 H7  A1E1G 37 
A1E1G H8  H8  H  0 1 N N N N N N 11.791 34.503 50.307 -4.161 -2.301 1.803  H8  A1E1G 38 
A1E1G H9  H9  H  0 1 N N N N N N 13.345 35.277 50.768 -4.665 -2.916 0.210  H9  A1E1G 39 
A1E1G H10 H10 H  0 1 N N N N N N 12.224 38.181 50.686 -3.016 -3.594 -1.438 H10 A1E1G 40 
A1E1G H11 H11 H  0 1 N N N N N N 11.988 39.759 48.776 -0.739 -4.446 -1.829 H11 A1E1G 41 
A1E1G H12 H12 H  0 1 N N N N N N 5.715  41.138 44.842 5.530  0.576  -1.072 H12 A1E1G 42 
A1E1G H13 H13 H  0 1 N N N N N N 2.912  38.066 43.881 4.001  3.611  1.536  H13 A1E1G 43 
A1E1G H14 H14 H  0 1 N N N N N N 4.673  36.368 44.227 1.943  2.301  1.849  H14 A1E1G 44 
A1E1G H15 H15 H  0 1 N N N N N N 6.955  37.051 44.912 1.668  0.141  0.707  H15 A1E1G 45 
A1E1G H16 H16 H  0 1 N N N N N N 3.622  41.693 46.038 5.512  4.573  1.305  H16 A1E1G 46 
A1E1G H17 H17 H  0 1 N N N N N N 1.968  43.510 45.773 7.575  5.875  0.985  H17 A1E1G 47 
A1E1G H18 H18 H  0 1 N N N N N N 0.591  43.620 43.725 9.363  5.016  -0.470 H18 A1E1G 48 
A1E1G H19 H19 H  0 1 N N N N N N 0.874  41.940 41.946 9.101  2.851  -1.608 H19 A1E1G 49 
A1E1G H20 H20 H  0 1 N N N N N N 2.549  40.136 42.198 7.045  1.535  -1.298 H20 A1E1G 50 
A1E1G H21 H21 H  0 1 N N N N N N 10.476 34.396 52.607 -6.069 -0.910 0.874  H21 A1E1G 51 
A1E1G H22 H22 H  0 1 N N N N N N 9.883  40.786 45.949 2.809  -3.260 -1.871 H22 A1E1G 52 
A1E1G H23 H23 H  0 1 N N N N N N 7.782  40.633 45.536 3.812  -1.151 -1.775 H23 A1E1G 53 
A1E1G BR1 BR1 BR 0 0 N Y N N N N 13.224 32.327 55.097 -7.262 3.270  -0.363 BR1 A1E1G 54 
# 
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 
A1E1G C30 C31 DOUB Y N 1  
A1E1G C30 C29 SING Y N 2  
A1E1G C31 C26 SING Y N 3  
A1E1G C29 C28 DOUB Y N 4  
A1E1G C26 C22 SING N N 5  
A1E1G C26 C27 DOUB Y N 6  
A1E1G C23 C22 DOUB Y N 7  
A1E1G C23 C24 SING Y N 8  
A1E1G C22 C21 SING Y N 9  
A1E1G C24 C25 DOUB Y N 10 
A1E1G O14 S13 DOUB N N 11 
A1E1G C21 C20 DOUB Y N 12 
A1E1G C25 C20 SING Y N 13 
A1E1G C20 N19 SING N N 14 
A1E1G C28 C27 SING Y N 15 
A1E1G O18 C17 DOUB N N 16 
A1E1G N19 C17 SING N N 17 
A1E1G C17 N16 SING N N 18 
A1E1G N16 S13 SING N N 19 
A1E1G S13 O15 DOUB N N 20 
A1E1G S13 C10 SING N N 21 
A1E1G C11 C10 DOUB Y N 22 
A1E1G C11 C12 SING Y N 23 
A1E1G C10 C09 SING Y N 24 
A1E1G C12 C07 DOUB Y N 25 
A1E1G C09 C08 DOUB Y N 26 
A1E1G C07 C08 SING Y N 27 
A1E1G C07 C06 SING N N 28 
A1E1G C06 C05 SING N N 29 
A1E1G C05 N04 SING N N 30 
A1E1G N04 C02 SING N N 31 
A1E1G C02 O03 DOUB N N 32 
A1E1G C02 C01 SING N N 33 
A1E1G C11 H1  SING N N 34 
A1E1G C12 H2  SING N N 35 
A1E1G C01 H3  SING N N 36 
A1E1G C01 H4  SING N N 37 
A1E1G C05 H6  SING N N 38 
A1E1G C05 H7  SING N N 39 
A1E1G C06 H8  SING N N 40 
A1E1G C06 H9  SING N N 41 
A1E1G C08 H10 SING N N 42 
A1E1G C09 H11 SING N N 43 
A1E1G C21 H12 SING N N 44 
A1E1G C23 H13 SING N N 45 
A1E1G C24 H14 SING N N 46 
A1E1G C25 H15 SING N N 47 
A1E1G C27 H16 SING N N 48 
A1E1G C28 H17 SING N N 49 
A1E1G C29 H18 SING N N 50 
A1E1G C30 H19 SING N N 51 
A1E1G C31 H20 SING N N 52 
A1E1G N04 H21 SING N N 53 
A1E1G N16 H22 SING N N 54 
A1E1G N19 H23 SING N N 55 
A1E1G C01 BR1 SING N N 56 
# 
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 
A1E1G InChI            InChI                1.06  "InChI=1S/C23H22BrN3O4S/c24-16-22(28)25-14-13-17-9-11-21(12-10-17)32(30,31)27-23(29)26-20-8-4-7-19(15-20)18-5-2-1-3-6-18/h1-12,15H,13-14,16H2,(H,25,28)(H2,26,27,29)" 
A1E1G InChIKey         InChI                1.06  WHYCOKOSAWMNJL-UHFFFAOYSA-N                                                                                                                                           
A1E1G SMILES_CANONICAL CACTVS               3.385 "BrCC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cccc(c2)c3ccccc3"                                                                                                           
A1E1G SMILES           CACTVS               3.385 "BrCC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cccc(c2)c3ccccc3"                                                                                                           
A1E1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cccc(c2)NC(=O)NS(=O)(=O)c3ccc(cc3)CCNC(=O)CBr"                                                                                                           
A1E1G SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cccc(c2)NC(=O)NS(=O)(=O)c3ccc(cc3)CCNC(=O)CBr"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1E1G 
_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        "2-bromanyl-~{N}-[2-[4-[(3-phenylphenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1E1G "Create component" 2025-12-01 PDBC 
A1E1G "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1E1G 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C01 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
