data_A1B2L
# 
_chem_comp.id                                    A1B2L 
_chem_comp.name                                  "(3S)-1-[(6-bromo-2H-1,3-benzodioxol-5-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Br N2 O4" 
_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                        369.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2L 
_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        7I47 
_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 
A1B2L N1  N1  N  0 1 N N N N N N 25.270 13.757 10.588 2.141  0.165  0.491  N1  A1B2L 1  
A1B2L C4  C1  C  0 1 N N N N N N 24.228 14.475 9.836  2.542  0.499  1.864  C4  A1B2L 2  
A1B2L C5  C2  C  0 1 N N N N N N 26.019 12.746 10.106 0.845  -0.050 0.188  C5  A1B2L 3  
A1B2L C6  C3  C  0 1 N N N N N N 25.723 12.304 8.684  -0.207 0.052  1.262  C6  A1B2L 4  
A1B2L C7  C4  C  0 1 Y N N N N N 26.682 11.247 8.185  -1.562 -0.232 0.666  C7  A1B2L 5  
A1B2L C8  C5  C  0 1 Y N N N N N 27.843 11.617 7.503  -2.136 -1.480 0.820  C8  A1B2L 6  
A1B2L C10 C6  C  0 1 Y N N N N N 28.401 9.308  7.190  -4.053 -0.747 -0.432 C10 A1B2L 7  
A1B2L C13 C7  C  0 1 N N N N N N 30.245 9.450  5.947  -5.475 -2.432 -0.079 C13 A1B2L 8  
A1B2L BR  BR1 BR 0 0 N N N N N N 24.947 9.292  9.363  -1.445 2.467  -0.228 BR  A1B2L 9  
A1B2L C12 C8  C  0 1 Y N N N N N 26.432 9.880  8.347  -2.231 0.759  -0.028 C12 A1B2L 10 
A1B2L C11 C9  C  0 1 Y N N N N N 27.271 8.901  7.848  -3.475 0.503  -0.577 C11 A1B2L 11 
A1B2L O2  O1  O  0 1 N N N N N N 29.416 8.535  6.672  -5.245 -1.249 -0.867 O2  A1B2L 12 
A1B2L O3  O2  O  0 1 N N N N N N 29.876 10.773 6.334  -4.154 -2.869 0.280  O3  A1B2L 13 
A1B2L C9  C10 C  0 1 Y N N N N N 28.687 10.634 7.019  -3.381 -1.743 0.273  C9  A1B2L 14 
A1B2L O1  O3  O  0 1 N N N N N N 26.875 12.209 10.783 0.526  -0.325 -0.950 O1  A1B2L 15 
A1B2L C3  C11 C  0 1 N N N N N N 22.903 14.430 10.583 3.632  -0.480 2.311  C3  A1B2L 16 
A1B2L C2  C12 C  0 1 N N N N N N 23.081 14.947 12.012 4.779  -0.458 1.298  C2  A1B2L 17 
A1B2L C14 C13 C  0 1 N N N N N N 25.450 14.192 11.979 3.177  0.076  -0.546 C14 A1B2L 18 
A1B2L C1  C14 C  0 1 N N S N N N 24.126 14.101 12.741 4.261  -0.904 -0.071 C1  A1B2L 19 
A1B2L C   C15 C  0 1 N N N N N N 24.295 14.543 14.184 5.397  -0.913 -1.061 C   A1B2L 20 
A1B2L O   O4  O  0 1 N N N N N N 24.814 15.629 14.464 6.512  -0.594 -0.706 O   A1B2L 21 
A1B2L N   N2  N  0 1 N N N N N N 23.936 13.648 15.111 5.174  -1.276 -2.340 N   A1B2L 22 
A1B2L H8  H1  H  0 1 N N N N N N 24.104 14.003 8.850  2.931  1.517  1.894  H8  A1B2L 23 
A1B2L H7  H2  H  0 1 N N N N N N 24.534 15.523 9.705  1.681  0.418  2.527  H7  A1B2L 24 
A1B2L H10 H3  H  0 1 N N N N N N 24.702 11.896 8.648  0.004  -0.675 2.047  H10 A1B2L 25 
A1B2L H9  H4  H  0 1 N N N N N N 25.791 13.180 8.023  -0.199 1.056  1.685  H9  A1B2L 26 
A1B2L H11 H5  H  0 1 N N N N N N 28.080 12.660 7.355  -1.613 -2.251 1.366  H11 A1B2L 27 
A1B2L H13 H6  H  0 1 N N N N N N 31.303 9.270  6.190  -6.048 -2.191 0.816  H13 A1B2L 28 
A1B2L H14 H7  H  0 1 N N N N N N 30.090 9.319  4.866  -5.989 -3.191 -0.669 H14 A1B2L 29 
A1B2L H12 H8  H  0 1 N N N N N N 27.043 7.853  7.973  -3.994 1.278  -1.123 H12 A1B2L 30 
A1B2L H6  H9  H  0 1 N N N N N N 22.540 13.392 10.615 4.007  -0.184 3.291  H6  A1B2L 31 
A1B2L H5  H10 H  0 1 N N N N N N 22.169 15.059 10.058 3.217  -1.486 2.369  H5  A1B2L 32 
A1B2L H4  H11 H  0 1 N N N N N N 22.122 14.883 12.546 5.178  0.554  1.223  H4  A1B2L 33 
A1B2L H3  H12 H  0 1 N N N N N N 23.415 15.995 11.983 5.567  -1.135 1.626  H3  A1B2L 34 
A1B2L H16 H13 H  0 1 N N N N N N 26.195 13.546 12.467 2.735  -0.287 -1.474 H16 A1B2L 35 
A1B2L H15 H14 H  0 1 N N N N N N 25.804 15.233 11.990 3.615  1.061  -0.711 H15 A1B2L 36 
A1B2L H   H15 H  0 1 N N N N N N 23.792 13.053 12.733 3.839  -1.906 0.008  H   A1B2L 37 
A1B2L H2  H16 H  0 1 N N N N N N 24.085 13.845 16.080 4.283  -1.531 -2.623 H2  A1B2L 38 
A1B2L H1  H17 H  0 1 N N N N N N 23.519 12.782 14.835 5.906  -1.281 -2.977 H1  A1B2L 39 
# 
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 
A1B2L N   C   SING N N 1  
A1B2L O   C   DOUB N N 2  
A1B2L C   C1  SING N N 3  
A1B2L C1  C2  SING N N 4  
A1B2L C2  C3  SING N N 5  
A1B2L C3  C4  SING N N 6  
A1B2L C4  N1  SING N N 7  
A1B2L N1  C5  SING N N 8  
A1B2L O1  C5  DOUB N N 9  
A1B2L C5  C6  SING N N 10 
A1B2L C6  C7  SING N N 11 
A1B2L C7  C8  SING Y N 12 
A1B2L C8  C9  DOUB Y N 13 
A1B2L C9  C10 SING Y N 14 
A1B2L C10 C11 DOUB Y N 15 
A1B2L C11 C12 SING Y N 16 
A1B2L C7  C12 DOUB Y N 17 
A1B2L C12 BR  SING N N 18 
A1B2L O2  C10 SING N N 19 
A1B2L C13 O2  SING N N 20 
A1B2L O3  C13 SING N N 21 
A1B2L C9  O3  SING N N 22 
A1B2L C14 N1  SING N N 23 
A1B2L C1  C14 SING N N 24 
A1B2L C4  H8  SING N N 25 
A1B2L C4  H7  SING N N 26 
A1B2L C6  H10 SING N N 27 
A1B2L C6  H9  SING N N 28 
A1B2L C8  H11 SING N N 29 
A1B2L C13 H13 SING N N 30 
A1B2L C13 H14 SING N N 31 
A1B2L C11 H12 SING N N 32 
A1B2L C3  H6  SING N N 33 
A1B2L C3  H5  SING N N 34 
A1B2L C2  H4  SING N N 35 
A1B2L C2  H3  SING N N 36 
A1B2L C14 H16 SING N N 37 
A1B2L C14 H15 SING N N 38 
A1B2L C1  H   SING N N 39 
A1B2L N   H2  SING N N 40 
A1B2L N   H1  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 
A1B2L SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)Cc1cc2OCOc2cc1Br"                                                                                             
A1B2L InChI            InChI                1.06    "InChI=1S/C15H17BrN2O4/c16-11-6-13-12(21-8-22-13)4-10(11)5-14(19)18-3-1-2-9(7-18)15(17)20/h4,6,9H,1-3,5,7-8H2,(H2,17,20)/t9-/m0/s1" 
A1B2L InChIKey         InChI                1.06    ZWOYLBVAIIBBQA-VIFPVBQESA-N                                                                                                         
A1B2L SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc3OCOc3cc2Br"                                                                                         
A1B2L SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc3OCOc3cc2Br"                                                                                          
A1B2L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc2c1OCO2)Br)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                    
A1B2L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc2c1OCO2)Br)CC(=O)N3CCCC(C3)C(=O)N"                                                                                         
# 
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 
A1B2L "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(6-bromo-2H-1,3-benzodioxol-5-yl)acetyl]piperidine-3-carboxamide"        
A1B2L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(6-bromanyl-1,3-benzodioxol-5-yl)ethanoyl]piperidine-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 
A1B2L "Create component" 2025-03-21 RCSB 
A1B2L "Initial release"  2025-04-02 RCSB 
# 
