data_A1ENR
# 
_chem_comp.id                                    A1ENR 
_chem_comp.name                                  "2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 Br N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-20 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        392.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ENR 
_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        9MBC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ENR C01  C1  C  0 1 N N N N N N 140.314 138.384 89.879  9.759  2.151  0.845  C01  A1ENR 1  
A1ENR C02  C2  C  0 1 N N N N N N 139.513 137.090 90.012  8.395  1.468  0.975  C02  A1ENR 2  
A1ENR C03  C3  C  0 1 N N S N N N 138.962 136.875 91.422  7.906  1.039  -0.410 C03  A1ENR 3  
A1ENR C04  C4  C  0 1 N N N N N N 138.279 138.139 91.942  7.658  2.280  -1.270 C04  A1ENR 4  
A1ENR C05  C5  C  0 1 Y N N N N N 140.045 136.380 92.384  6.624  0.259  -0.270 C05  A1ENR 5  
A1ENR C06  C6  C  0 1 Y N N N N N 141.081 135.597 91.901  5.514  0.853  0.303  C06  A1ENR 6  
A1ENR C07  C7  C  0 1 Y N N N N N 142.065 135.141 92.762  4.338  0.141  0.432  C07  A1ENR 7  
A1ENR C08  C8  C  0 1 Y N N N N N 142.013 135.461 94.109  4.270  -1.172 -0.014 C08  A1ENR 8  
A1ENR C09  C9  C  0 1 Y N N N N N 140.977 136.243 94.596  5.386  -1.765 -0.590 C09  A1ENR 9  
A1ENR C10  C10 C  0 1 Y N N N N N 139.992 136.700 93.732  6.558  -1.046 -0.720 C10  A1ENR 10 
A1ENR N11  N1  N  0 1 N N N N N N 143.058 134.971 94.993  3.080  -1.896 0.116  N11  A1ENR 11 
A1ENR C12  C11 C  0 1 N N N N N N 143.120 133.557 95.330  1.893  -1.265 0.016  C12  A1ENR 12 
A1ENR O13  O1  O  0 1 N N N N N N 142.320 132.806 94.886  1.854  -0.090 -0.280 O13  A1ENR 13 
A1ENR C14  C12 C  0 1 N N N N N N 144.225 133.037 96.250  0.614  -2.020 0.273  C14  A1ENR 14 
A1ENR S15  S1  S  0 1 N N N N N N 145.609 134.215 96.259  -0.800 -0.904 0.063  S15  A1ENR 15 
A1ENR C16  C13 C  0 1 N N N N N N 146.252 134.400 97.949  -2.221 -1.977 0.408  C16  A1ENR 16 
A1ENR C17  C14 C  0 1 Y N N N N N 145.141 134.120 98.959  -3.495 -1.182 0.272  C17  A1ENR 17 
A1ENR C18  C15 C  0 1 Y N N N N N 144.108 135.027 99.118  -4.138 -1.113 -0.950 C18  A1ENR 18 
A1ENR C19  C16 C  0 1 Y N N N N N 143.103 134.772 100.033 -5.307 -0.385 -1.075 C19  A1ENR 19 
A1ENR C20  C17 C  0 1 Y N N N N N 143.131 133.618 100.795 -5.832 0.274  0.022  C20  A1ENR 20 
A1ENR C21  C18 C  0 1 Y N N N N N 144.166 132.713 100.639 -5.188 0.204  1.244  C21  A1ENR 21 
A1ENR C22  C19 C  0 1 Y N N N N N 145.172 132.965 99.721  -4.022 -0.529 1.370  C22  A1ENR 22 
A1ENR BR23 BR1 BR 0 0 N N N N N N 141.720 133.269 102.079 -7.430 1.270  -0.149 BR23 A1ENR 23 
A1ENR H1   H1  H  0 1 N N N N N N 140.683 138.483 88.847  9.666  3.028  0.205  H1   A1ENR 24 
A1ENR H2   H2  H  0 1 N N N N N N 139.669 139.241 90.121  10.107 2.457  1.832  H2   A1ENR 25 
A1ENR H3   H3  H  0 1 N N N N N N 141.167 138.360 90.573  10.473 1.454  0.407  H3   A1ENR 26 
A1ENR H4   H4  H  0 1 N N N N N N 138.669 137.125 89.307  8.487  0.591  1.616  H4   A1ENR 27 
A1ENR H5   H5  H  0 1 N N N N N N 140.168 136.244 89.758  7.680  2.165  1.413  H5   A1ENR 28 
A1ENR H6   H6  H  0 1 N N N N N N 138.195 136.089 91.359  8.662  0.413  -0.884 H6   A1ENR 29 
A1ENR H7   H7  H  0 1 N N N N N N 137.893 137.957 92.956  6.902  2.905  -0.795 H7   A1ENR 30 
A1ENR H8   H8  H  0 1 N N N N N N 139.006 138.964 91.970  8.585  2.844  -1.371 H8   A1ENR 31 
A1ENR H9   H9  H  0 1 N N N N N N 137.446 138.407 91.275  7.309  1.974  -2.256 H9   A1ENR 32 
A1ENR H10  H10 H  0 1 N N N N N N 141.121 135.342 90.852  5.568  1.875  0.650  H10  A1ENR 33 
A1ENR H11  H11 H  0 1 N N N N N N 142.874 134.535 92.383  3.472  0.605  0.880  H11  A1ENR 34 
A1ENR H12  H12 H  0 1 N N N N N N 140.937 136.496 95.645  5.337  -2.786 -0.938 H12  A1ENR 35 
A1ENR H13  H13 H  0 1 N N N N N N 139.182 137.306 94.110  7.425  -1.506 -1.171 H13  A1ENR 36 
A1ENR H14  H14 H  0 1 N N N N N N 143.734 135.605 95.369  3.109  -2.852 0.277  H14  A1ENR 37 
A1ENR H15  H15 H  0 1 N N N N N N 143.831 132.927 97.271  0.533  -2.847 -0.431 H15  A1ENR 38 
A1ENR H16  H16 H  0 1 N N N N N N 144.577 132.061 95.885  0.621  -2.410 1.291  H16  A1ENR 39 
A1ENR H17  H17 H  0 1 N N N N N N 147.076 133.689 98.106  -2.232 -2.805 -0.300 H17  A1ENR 40 
A1ENR H18  H18 H  0 1 N N N N N N 146.622 135.426 98.089  -2.144 -2.367 1.423  H18  A1ENR 41 
A1ENR H19  H19 H  0 1 N N N N N N 144.087 135.932 98.529  -3.728 -1.627 -1.806 H19  A1ENR 42 
A1ENR H20  H20 H  0 1 N N N N N N 142.293 135.477 100.153 -5.809 -0.330 -2.030 H20  A1ENR 43 
A1ENR H21  H21 H  0 1 N N N N N N 144.189 131.811 101.232 -5.597 0.718  2.101  H21  A1ENR 44 
A1ENR H22  H22 H  0 1 N N N N N N 145.981 132.260 99.600  -3.522 -0.587 2.325  H22  A1ENR 45 
# 
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 
A1ENR C01 C02  SING N N 1  
A1ENR C02 C03  SING N N 2  
A1ENR C03 C04  SING N N 3  
A1ENR C03 C05  SING N N 4  
A1ENR C06 C05  DOUB Y N 5  
A1ENR C06 C07  SING Y N 6  
A1ENR C05 C10  SING Y N 7  
A1ENR C07 C08  DOUB Y N 8  
A1ENR C10 C09  DOUB Y N 9  
A1ENR C08 C09  SING Y N 10 
A1ENR C08 N11  SING N N 11 
A1ENR O13 C12  DOUB N N 12 
A1ENR N11 C12  SING N N 13 
A1ENR C12 C14  SING N N 14 
A1ENR C14 S15  SING N N 15 
A1ENR S15 C16  SING N N 16 
A1ENR C16 C17  SING N N 17 
A1ENR C17 C18  DOUB Y N 18 
A1ENR C17 C22  SING Y N 19 
A1ENR C18 C19  SING Y N 20 
A1ENR C22 C21  DOUB Y N 21 
A1ENR C19 C20  DOUB Y N 22 
A1ENR C21 C20  SING Y N 23 
A1ENR C20 BR23 SING N N 24 
A1ENR C01 H1   SING N N 25 
A1ENR C01 H2   SING N N 26 
A1ENR C01 H3   SING N N 27 
A1ENR C02 H4   SING N N 28 
A1ENR C02 H5   SING N N 29 
A1ENR C03 H6   SING N N 30 
A1ENR C04 H7   SING N N 31 
A1ENR C04 H8   SING N N 32 
A1ENR C04 H9   SING N N 33 
A1ENR C06 H10  SING N N 34 
A1ENR C07 H11  SING N N 35 
A1ENR C09 H12  SING N N 36 
A1ENR C10 H13  SING N N 37 
A1ENR N11 H14  SING N N 38 
A1ENR C14 H15  SING N N 39 
A1ENR C14 H16  SING N N 40 
A1ENR C16 H17  SING N N 41 
A1ENR C16 H18  SING N N 42 
A1ENR C18 H19  SING N N 43 
A1ENR C19 H20  SING N N 44 
A1ENR C21 H21  SING N N 45 
A1ENR C22 H22  SING N N 46 
# 
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 
A1ENR InChI            InChI                1.06  "InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1" 
A1ENR InChIKey         InChI                1.06  QKUYZJOTWYRWNF-AWEZNQCLSA-N                                                                                                              
A1ENR SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1"                                                                                              
A1ENR SMILES           CACTVS               3.385 "CC[CH](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1"                                                                                               
A1ENR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)c1ccc(cc1)NC(=O)CSCc2ccc(cc2)Br"                                                                                              
A1ENR SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)c1ccc(cc1)NC(=O)CSCc2ccc(cc2)Br"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ENR 
_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-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]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 
A1ENR "Create component" 2025-03-20 PDBC 
A1ENR "Initial release"  2025-10-01 RCSB 
# 
