data_A1B5V
# 
_chem_comp.id                                    A1B5V 
_chem_comp.name                                  "(4S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}azepane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 Br N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        385.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5V 
_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        7I7B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B5V N1  N1  N  0 1 N N N N N N 23.861 13.691 15.043 -5.954 1.946  1.573  N1  A1B5V 1  
A1B5V C4  C1  C  0 1 Y N N N N N 28.486 10.413 6.694  3.130  0.883  -0.048 C4  A1B5V 2  
A1B5V C5  C2  C  0 1 Y N N N N N 28.044 11.506 7.399  1.868  0.582  -0.530 C5  A1B5V 3  
A1B5V C6  C3  C  0 1 Y N N N N N 27.104 11.346 8.411  1.413  -0.721 -0.512 C6  A1B5V 4  
A1B5V C7  C4  C  0 1 N N N N N N 26.855 12.556 9.283  0.039  -1.048 -1.037 C7  A1B5V 5  
A1B5V C8  C5  C  0 1 N N N N N N 25.555 13.218 8.874  -0.944 -1.068 0.105  C8  A1B5V 6  
A1B5V C10 C6  C  0 1 N N N N N N 22.752 14.425 10.616 -4.004 -0.925 -1.857 C10 A1B5V 7  
A1B5V C13 C7  C  0 1 N N N N N N 24.234 14.640 14.183 -5.286 1.752  0.419  C13 A1B5V 8  
A1B5V C15 C8  C  0 1 N N N N N N 25.852 14.858 10.731 -3.161 -1.352 0.988  C15 A1B5V 9  
A1B5V O1  O1  O  0 1 N N N N N N 24.624 15.761 14.543 -5.177 2.659  -0.379 O1  A1B5V 10 
A1B5V C12 C9  C  0 1 N N S N N N 24.207 14.248 12.713 -4.674 0.408  0.119  C12 A1B5V 11 
A1B5V C11 C10 C  0 1 N N N N N N 23.152 15.064 11.947 -4.038 0.463  -1.267 C11 A1B5V 12 
A1B5V C9  C11 C  0 1 N N N N N N 23.711 14.686 9.466  -2.671 -1.614 -1.515 C9  A1B5V 13 
A1B5V C14 C12 C  0 1 N N N N N N 25.631 14.318 12.141 -3.738 0.068  1.202  C14 A1B5V 14 
A1B5V N   N2  N  0 1 N N N N N N 25.071 14.188 9.685  -2.243 -1.340 -0.129 N   A1B5V 15 
A1B5V O   O2  O  0 1 N N N N N N 24.942 12.822 7.887  -0.566 -0.840 1.234  O   A1B5V 16 
A1B5V C1  C13 C  0 1 Y N N N N N 26.562 10.071 8.628  2.224  -1.731 -0.008 C1  A1B5V 17 
A1B5V S   S1  S  0 1 N N N N N N 25.230 9.940  9.784  1.650  -3.397 0.011  S   A1B5V 18 
A1B5V C   C14 C  0 1 N N N N N N 24.844 8.182  9.812  3.044  -4.301 0.737  C   A1B5V 19 
A1B5V BR  BR1 BR 0 0 N N N N N N 29.788 10.675 5.343  3.748  2.670  -0.074 BR  A1B5V 20 
A1B5V C3  C15 C  0 1 Y N N N N N 28.025 9.143  6.957  3.937  -0.119 0.458  C3  A1B5V 21 
A1B5V C2  C16 C  0 1 Y N N N N N 27.048 8.973  7.925  3.490  -1.426 0.475  C2  A1B5V 22 
A1B5V H15 H1  H  0 1 N N N N N N 23.889 13.869 16.027 -6.347 2.811  1.766  H15 A1B5V 23 
A1B5V H16 H2  H  0 1 N N N N N N 23.554 12.802 14.704 -6.044 1.219  2.209  H16 A1B5V 24 
A1B5V H6  H3  H  0 1 N N N N N N 28.426 12.489 7.167  1.238  1.368  -0.921 H6  A1B5V 25 
A1B5V H8  H4  H  0 1 N N N N N N 26.791 12.242 10.335 -0.262 -0.291 -1.762 H8  A1B5V 26 
A1B5V H7  H5  H  0 1 N N N N N N 27.683 13.270 9.163  0.057  -2.026 -1.519 H7  A1B5V 27 
A1B5V H12 H6  H  0 1 N N N N N N 21.764 14.817 10.332 -4.828 -1.512 -1.450 H12 A1B5V 28 
A1B5V H11 H7  H  0 1 N N N N N N 22.686 13.337 10.766 -4.108 -0.860 -2.940 H11 A1B5V 29 
A1B5V H20 H8  H  0 1 N N N N N N 25.584 15.925 10.727 -2.633 -1.669 1.888  H20 A1B5V 30 
A1B5V H19 H9  H  0 1 N N N N N N 26.919 14.747 10.486 -3.974 -2.048 0.782  H19 A1B5V 31 
A1B5V H   H10 H  0 1 N N N N N N 23.894 13.195 12.665 -5.469 -0.338 0.106  H   A1B5V 32 
A1B5V H13 H11 H  0 1 N N N N N N 23.561 16.065 11.746 -3.022 0.848  -1.186 H13 A1B5V 33 
A1B5V H14 H12 H  0 1 N N N N N N 22.254 15.154 12.576 -4.625 1.117  -1.911 H14 A1B5V 34 
A1B5V H9  H13 H  0 1 N N N N N N 23.765 15.773 9.303  -2.784 -2.690 -1.645 H9  A1B5V 35 
A1B5V H10 H14 H  0 1 N N N N N N 23.308 14.200 8.565  -1.901 -1.254 -2.199 H10 A1B5V 36 
A1B5V H17 H15 H  0 1 N N N N N N 26.218 14.953 12.822 -4.263 0.105  2.157  H17 A1B5V 37 
A1B5V H18 H16 H  0 1 N N N N N N 26.032 13.294 12.157 -2.922 0.791  1.213  H18 A1B5V 38 
A1B5V H2  H17 H  0 1 N N N N N N 24.016 7.999  10.513 3.246  -3.916 1.736  H2  A1B5V 39 
A1B5V H3  H18 H  0 1 N N N N N N 24.550 7.855  8.804  2.798  -5.361 0.799  H3  A1B5V 40 
A1B5V H1  H19 H  0 1 N N N N N N 25.730 7.617  10.137 3.928  -4.170 0.111  H1  A1B5V 41 
A1B5V H5  H20 H  0 1 N N N N N N 28.418 8.294  6.418  4.922  0.119  0.834  H5  A1B5V 42 
A1B5V H4  H21 H  0 1 N N N N N N 26.663 7.986  8.134  4.123  -2.209 0.867  H4  A1B5V 43 
# 
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 
A1B5V C   S   SING N N 1  
A1B5V S   C1  SING N N 2  
A1B5V C1  C2  DOUB Y N 3  
A1B5V C2  C3  SING Y N 4  
A1B5V C3  C4  DOUB Y N 5  
A1B5V BR  C4  SING N N 6  
A1B5V C4  C5  SING Y N 7  
A1B5V C5  C6  DOUB Y N 8  
A1B5V C1  C6  SING Y N 9  
A1B5V C6  C7  SING N N 10 
A1B5V C7  C8  SING N N 11 
A1B5V O   C8  DOUB N N 12 
A1B5V C8  N   SING N N 13 
A1B5V N   C9  SING N N 14 
A1B5V C9  C10 SING N N 15 
A1B5V C10 C11 SING N N 16 
A1B5V C11 C12 SING N N 17 
A1B5V C12 C13 SING N N 18 
A1B5V N1  C13 SING N N 19 
A1B5V C13 O1  DOUB N N 20 
A1B5V C14 C12 SING N N 21 
A1B5V C15 C14 SING N N 22 
A1B5V N   C15 SING N N 23 
A1B5V N1  H15 SING N N 24 
A1B5V N1  H16 SING N N 25 
A1B5V C5  H6  SING N N 26 
A1B5V C7  H8  SING N N 27 
A1B5V C7  H7  SING N N 28 
A1B5V C10 H12 SING N N 29 
A1B5V C10 H11 SING N N 30 
A1B5V C15 H20 SING N N 31 
A1B5V C15 H19 SING N N 32 
A1B5V C12 H   SING N N 33 
A1B5V C11 H13 SING N N 34 
A1B5V C11 H14 SING N N 35 
A1B5V C9  H9  SING N N 36 
A1B5V C9  H10 SING N N 37 
A1B5V C14 H17 SING N N 38 
A1B5V C14 H18 SING N N 39 
A1B5V C   H2  SING N N 40 
A1B5V C   H3  SING N N 41 
A1B5V C   H1  SING N N 42 
A1B5V C3  H5  SING N N 43 
A1B5V C2  H4  SING N N 44 
# 
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 
A1B5V SMILES           ACDLabs              14.52   "O=C(Cc1cc(Br)ccc1SC)N1CCCC(CC1)C(N)=O"                                                                                                    
A1B5V InChI            InChI                1.06    "InChI=1S/C16H21BrN2O2S/c1-22-14-5-4-13(17)9-12(14)10-15(20)19-7-2-3-11(6-8-19)16(18)21/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,18,21)/t11-/m0/s1" 
A1B5V InChIKey         InChI                1.06    CVDDTGFVMVUXPC-NSHDSACASA-N                                                                                                                
A1B5V SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2CCC[C@@H](CC2)C(N)=O"                                                                                               
A1B5V SMILES           CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2CCC[CH](CC2)C(N)=O"                                                                                                 
A1B5V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=O)N2CCC[C@@H](CC2)C(=O)N)Br"                                                                                               
A1B5V SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=O)N2CCCC(CC2)C(=O)N)Br"                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B5V "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}azepane-4-carboxamide"          
A1B5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{S})-1-[2-(5-bromanyl-2-methylsulfanyl-phenyl)ethanoyl]azepane-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B5V "Create component" 2025-03-24 RCSB 
A1B5V "Initial release"  2025-04-02 RCSB 
# 
