data_A1B36
# 
_chem_comp.id                                    A1B36 
_chem_comp.name                                  "(3S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}pyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 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                     2025-03-21 
_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                        357.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B36 
_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        7I5P 
_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 
A1B36 N1  N1  N  0 1 N N N N N N 11.708 14.528 17.505 7.060  -1.443 -0.041 N1  A1B36 1  
A1B36 C4  C1  C  0 1 Y N N N N N 7.421  11.814 25.924 -3.184 -0.510 -0.023 C4  A1B36 2  
A1B36 C5  C2  C  0 1 Y N N N N N 7.885  12.854 25.149 -1.900 -0.567 -0.537 C5  A1B36 3  
A1B36 C6  C3  C  0 1 Y N N N N N 8.767  12.591 24.105 -1.111 0.566  -0.556 C6  A1B36 4  
A1B36 C7  C4  C  0 1 N N N N N N 9.114  13.721 23.161 0.286  0.502  -1.116 C7  A1B36 5  
A1B36 C8  C5  C  0 1 N N N N N N 10.550 14.191 23.304 1.267  0.276  0.006  C8  A1B36 6  
A1B36 C10 C6  C  0 1 N N N N N N 12.667 15.691 20.752 4.546  -0.474 -1.470 C10 A1B36 7  
A1B36 C13 C7  C  0 1 N N N N N N 10.584 14.522 20.824 3.646  -0.035 0.735  C13 A1B36 8  
A1B36 O1  O1  O  0 1 N N N N N N 10.795 16.356 18.437 5.544  -1.760 1.548  O1  A1B36 9  
A1B36 C12 C8  C  0 1 N N N N N N 11.394 15.284 18.544 5.882  -1.160 0.550  C12 A1B36 10 
A1B36 C11 C9  C  0 1 N N S N N N 11.798 14.745 19.907 4.985  -0.097 -0.030 C11 A1B36 11 
A1B36 C9  C10 C  0 1 N N N N N N 12.548 15.091 22.146 3.202  0.286  -1.594 C9  A1B36 12 
A1B36 N   N2  N  0 1 N N N N N N 11.172 14.570 22.168 2.585  0.184  -0.259 N   A1B36 13 
A1B36 O   O2  O  0 1 N N N N N N 11.101 14.253 24.399 0.870  0.176  1.148  O   A1B36 14 
A1B36 C1  C11 C  0 1 Y N N N N N 9.186  11.270 23.895 -1.608 1.765  -0.059 C1  A1B36 15 
A1B36 S   S1  S  0 1 N N N N N N 10.372 10.991 22.619 -0.607 3.215  -0.088 S   A1B36 16 
A1B36 C   C12 C  0 1 N N N N N N 10.490 9.182  22.540 -1.689 4.472  0.645  C   A1B36 17 
A1B36 BR  BR1 BR 0 0 N N N N N N 6.184  12.183 27.307 -4.260 -2.064 0.003  BR  A1B36 18 
A1B36 C3  C13 C  0 1 Y N N N N N 7.808  10.515 25.709 -3.679 0.682  0.477  C3  A1B36 19 
A1B36 C2  C14 C  0 1 Y N N N N N 8.692  10.240 24.685 -2.897 1.820  0.456  C2  A1B36 20 
A1B36 H14 H1  H  0 1 N N N N N N 11.458 14.819 16.581 7.637  -2.128 0.333  H14 A1B36 21 
A1B36 H13 H2  H  0 1 N N N N N N 12.195 13.666 17.643 7.328  -0.966 -0.841 H13 A1B36 22 
A1B36 H6  H3  H  0 1 N N N N N N 7.567  13.866 25.350 -1.515 -1.499 -0.922 H6  A1B36 23 
A1B36 H8  H4  H  0 1 N N N N N N 8.959  13.375 22.128 0.355  -0.319 -1.829 H8  A1B36 24 
A1B36 H7  H5  H  0 1 N N N N N N 8.445  14.569 23.368 0.520  1.441  -1.618 H7  A1B36 25 
A1B36 H11 H6  H  0 1 N N N N N N 12.276 16.719 20.727 5.267  -0.117 -2.205 H11 A1B36 26 
A1B36 H12 H7  H  0 1 N N N N N N 13.711 15.687 20.406 4.397  -1.550 -1.563 H12 A1B36 27 
A1B36 H15 H8  H  0 1 N N N N N N 9.837  15.318 20.691 3.475  -0.975 1.259  H15 A1B36 28 
A1B36 H16 H9  H  0 1 N N N N N N 10.117 13.545 20.631 3.664  0.789  1.448  H16 A1B36 29 
A1B36 H   H10 H  0 1 N N N N N N 12.329 13.791 19.777 5.480  0.874  -0.020 H   A1B36 30 
A1B36 H9  H11 H  0 1 N N N N N N 12.692 15.859 22.920 3.380  1.331  -1.851 H9  A1B36 31 
A1B36 H10 H12 H  0 1 N N N N N N 13.279 14.282 22.292 2.567  -0.185 -2.344 H10 A1B36 32 
A1B36 H2  H13 H  0 1 N N N N N N 11.214 8.895  21.764 -2.590 4.574  0.041  H2  A1B36 33 
A1B36 H1  H14 H  0 1 N N N N N N 10.823 8.794  23.514 -1.962 4.172  1.657  H1  A1B36 34 
A1B36 H3  H15 H  0 1 N N N N N N 9.504  8.761  22.295 -1.165 5.428  0.679  H3  A1B36 35 
A1B36 H5  H16 H  0 1 N N N N N N 7.427  9.719  26.332 -4.682 0.723  0.877  H5  A1B36 36 
A1B36 H4  H17 H  0 1 N N N N N N 9.000  9.222  24.498 -3.286 2.750  0.843  H4  A1B36 37 
# 
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 
A1B36 C   S   SING N N 1  
A1B36 S   C1  SING N N 2  
A1B36 C1  C2  DOUB Y N 3  
A1B36 C2  C3  SING Y N 4  
A1B36 C3  C4  DOUB Y N 5  
A1B36 BR  C4  SING N N 6  
A1B36 C4  C5  SING Y N 7  
A1B36 C5  C6  DOUB Y N 8  
A1B36 C1  C6  SING Y N 9  
A1B36 C6  C7  SING N N 10 
A1B36 C7  C8  SING N N 11 
A1B36 O   C8  DOUB N N 12 
A1B36 C8  N   SING N N 13 
A1B36 N   C9  SING N N 14 
A1B36 C9  C10 SING N N 15 
A1B36 C10 C11 SING N N 16 
A1B36 C11 C12 SING N N 17 
A1B36 N1  C12 SING N N 18 
A1B36 C12 O1  DOUB N N 19 
A1B36 C13 C11 SING N N 20 
A1B36 N   C13 SING N N 21 
A1B36 N1  H14 SING N N 22 
A1B36 N1  H13 SING N N 23 
A1B36 C5  H6  SING N N 24 
A1B36 C7  H8  SING N N 25 
A1B36 C7  H7  SING N N 26 
A1B36 C10 H11 SING N N 27 
A1B36 C10 H12 SING N N 28 
A1B36 C13 H15 SING N N 29 
A1B36 C13 H16 SING N N 30 
A1B36 C11 H   SING N N 31 
A1B36 C9  H9  SING N N 32 
A1B36 C9  H10 SING N N 33 
A1B36 C   H2  SING N N 34 
A1B36 C   H1  SING N N 35 
A1B36 C   H3  SING N N 36 
A1B36 C3  H5  SING N N 37 
A1B36 C2  H4  SING N N 38 
# 
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 
A1B36 SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)Cc1cc(Br)ccc1SC"                                                                                           
A1B36 InChI            InChI                1.06    "InChI=1S/C14H17BrN2O2S/c1-20-12-3-2-11(15)6-10(12)7-13(18)17-5-4-9(8-17)14(16)19/h2-3,6,9H,4-5,7-8H2,1H3,(H2,16,19)/t9-/m0/s1" 
A1B36 InChIKey         InChI                1.06    AZKVXQCFORNMSH-VIFPVBQESA-N                                                                                                     
A1B36 SMILES_CANONICAL CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2CC[C@@H](C2)C(N)=O"                                                                                      
A1B36 SMILES           CACTVS               3.385   "CSc1ccc(Br)cc1CC(=O)N2CC[CH](C2)C(N)=O"                                                                                        
A1B36 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=O)N2CC[C@@H](C2)C(=O)N)Br"                                                                                      
A1B36 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccc(cc1CC(=O)N2CCC(C2)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 
A1B36 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[5-bromo-2-(methylsulfanyl)phenyl]acetyl}pyrrolidine-3-carboxamide"          
A1B36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(5-bromanyl-2-methylsulfanyl-phenyl)ethanoyl]pyrrolidine-3-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 
A1B36 "Create component" 2025-03-21 RCSB 
A1B36 "Initial release"  2025-04-02 RCSB 
# 
