data_A1B4B
# 
_chem_comp.id                                    A1B4B 
_chem_comp.name                                  "(3S)-1-[(2-bromo-4,5-difluorophenyl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Br F2 N2 O2" 
_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                        361.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4B 
_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        7I5V 
_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 
A1B4B N1  N1  N  0 1 N N N N N N 25.235 13.834 10.494 1.986  0.182  0.495  N1  A1B4B 1  
A1B4B C4  C1  C  0 1 N N N N N N 24.181 14.520 9.730  2.373  0.497  1.877  C4  A1B4B 2  
A1B4B C5  C2  C  0 1 N N N N N N 25.988 12.814 10.026 0.703  -0.090 0.185  C5  A1B4B 3  
A1B4B C6  C3  C  0 1 N N N N N N 25.630 12.306 8.641  -0.351 -0.073 1.262  C6  A1B4B 4  
A1B4B C7  C4  C  0 1 Y N N N N N 26.567 11.228 8.156  -1.691 -0.408 0.659  C7  A1B4B 5  
A1B4B C8  C5  C  0 1 Y N N N N N 27.654 11.590 7.360  -2.201 -1.687 0.776  C8  A1B4B 6  
A1B4B C10 C6  C  0 1 Y N N N N N 28.295 9.307  7.164  -4.152 -1.020 -0.450 C10 A1B4B 7  
A1B4B C13 C7  C  0 1 N N N N N N 25.404 14.294 11.876 3.024  0.175  -0.545 C13 A1B4B 8  
A1B4B BR  BR1 BR 0 0 N N N N N N 24.898 9.298  9.468  -1.715 2.318  -0.161 BR  A1B4B 9  
A1B4B C12 C8  C  0 1 Y N N N N N 26.377 9.876  8.419  -2.412 0.567  -0.007 C12 A1B4B 10 
A1B4B C11 C9  C  0 1 Y N N N N N 27.229 8.907  7.930  -3.642 0.262  -0.562 C11 A1B4B 11 
A1B4B F1  F1  F  0 1 N N N N N N 29.186 8.397  6.704  -5.353 -1.319 -0.991 F1  A1B4B 12 
A1B4B C9  C10 C  0 1 Y N N N N N 28.499 10.625 6.879  -3.431 -1.995 0.222  C9  A1B4B 13 
A1B4B F   F2  F  0 1 N N N N N N 29.578 10.974 6.141  -3.929 -3.246 0.337  F   A1B4B 14 
A1B4B O1  O1  O  0 1 N N N N N N 26.871 12.307 10.688 0.397  -0.349 -0.959 O1  A1B4B 15 
A1B4B C3  C11 C  0 1 N N N N N N 22.849 14.446 10.456 3.512  -0.438 2.296  C3  A1B4B 16 
A1B4B C2  C12 C  0 1 N N N N N N 22.996 14.947 11.897 4.654  -0.329 1.283  C2  A1B4B 17 
A1B4B C1  C13 C  0 1 N N S N N N 24.082 14.139 12.633 4.157  -0.757 -0.104 C1  A1B4B 18 
A1B4B C   C14 C  0 1 N N N N N N 24.261 14.608 14.066 5.294  -0.680 -1.091 C   A1B4B 19 
A1B4B O   O2  O  0 1 N N N N N N 24.721 15.725 14.318 6.392  -0.319 -0.724 O   A1B4B 20 
A1B4B N   N2  N  0 1 N N N N N N 23.963 13.718 15.003 5.089  -1.012 -2.382 N   A1B4B 21 
A1B4B H8  H1  H  0 1 N N N N N N 24.081 14.041 8.745  2.710  1.532  1.935  H8  A1B4B 22 
A1B4B H7  H2  H  0 1 N N N N N N 24.461 15.576 9.598  1.518  0.354  2.537  H7  A1B4B 23 
A1B4B H10 H3  H  0 1 N N N N N N 24.609 11.898 8.669  -0.103 -0.809 2.026  H10 A1B4B 24 
A1B4B H9  H4  H  0 1 N N N N N N 25.669 13.149 7.936  -0.394 0.919  1.713  H9  A1B4B 25 
A1B4B H11 H5  H  0 1 N N N N N N 27.829 12.629 7.123  -1.639 -2.446 1.300  H11 A1B4B 26 
A1B4B H14 H6  H  0 1 N N N N N N 26.182 13.693 12.370 2.600  -0.184 -1.483 H14 A1B4B 27 
A1B4B H13 H7  H  0 1 N N N N N N 25.704 15.352 11.876 3.412  1.185  -0.682 H13 A1B4B 28 
A1B4B H12 H8  H  0 1 N N N N N N 27.061 7.862  8.144  -4.202 1.022  -1.085 H12 A1B4B 29 
A1B4B H6  H9  H  0 1 N N N N N N 22.501 13.403 10.469 3.872  -0.152 3.284  H6  A1B4B 30 
A1B4B H5  H10 H  0 1 N N N N N N 22.114 15.071 9.928  3.147  -1.465 2.325  H5  A1B4B 31 
A1B4B H4  H11 H  0 1 N N N N N N 22.037 14.829 12.422 5.002  0.703  1.237  H4  A1B4B 32 
A1B4B H3  H12 H  0 1 N N N N N N 23.279 16.010 11.885 5.476  -0.976 1.592  H3  A1B4B 33 
A1B4B H   H13 H  0 1 N N N N N N 23.794 13.077 12.635 3.784  -1.780 -0.058 H   A1B4B 34 
A1B4B H2  H14 H  0 1 N N N N N N 24.109 13.939 15.967 4.211  -1.300 -2.675 H2  A1B4B 35 
A1B4B H1  H15 H  0 1 N N N N N N 23.592 12.826 14.745 5.821  -0.962 -3.017 H1  A1B4B 36 
# 
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 
A1B4B N   C   SING N N 1  
A1B4B O   C   DOUB N N 2  
A1B4B C   C1  SING N N 3  
A1B4B C1  C2  SING N N 4  
A1B4B C2  C3  SING N N 5  
A1B4B C3  C4  SING N N 6  
A1B4B C4  N1  SING N N 7  
A1B4B N1  C5  SING N N 8  
A1B4B O1  C5  DOUB N N 9  
A1B4B C5  C6  SING N N 10 
A1B4B C6  C7  SING N N 11 
A1B4B C7  C8  SING Y N 12 
A1B4B C8  C9  DOUB Y N 13 
A1B4B F   C9  SING N N 14 
A1B4B C9  C10 SING Y N 15 
A1B4B F1  C10 SING N N 16 
A1B4B C10 C11 DOUB Y N 17 
A1B4B C11 C12 SING Y N 18 
A1B4B C7  C12 DOUB Y N 19 
A1B4B C12 BR  SING N N 20 
A1B4B C13 N1  SING N N 21 
A1B4B C1  C13 SING N N 22 
A1B4B C4  H8  SING N N 23 
A1B4B C4  H7  SING N N 24 
A1B4B C6  H10 SING N N 25 
A1B4B C6  H9  SING N N 26 
A1B4B C8  H11 SING N N 27 
A1B4B C13 H14 SING N N 28 
A1B4B C13 H13 SING N N 29 
A1B4B C11 H12 SING N N 30 
A1B4B C3  H6  SING N N 31 
A1B4B C3  H5  SING N N 32 
A1B4B C2  H4  SING N N 33 
A1B4B C2  H3  SING N N 34 
A1B4B C1  H   SING N N 35 
A1B4B N   H2  SING N N 36 
A1B4B N   H1  SING N N 37 
# 
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 
A1B4B SMILES           ACDLabs              14.52   "O=C(Cc1cc(F)c(F)cc1Br)N1CCCC(C1)C(N)=O"                                                                                      
A1B4B InChI            InChI                1.06    "InChI=1S/C14H15BrF2N2O2/c15-10-6-12(17)11(16)4-9(10)5-13(20)19-3-1-2-8(7-19)14(18)21/h4,6,8H,1-3,5,7H2,(H2,18,21)/t8-/m0/s1" 
A1B4B InChIKey         InChI                1.06    YKAJVIMAQQDNPC-QMMMGPOBSA-N                                                                                                   
A1B4B SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(F)c(F)cc2Br"                                                                                  
A1B4B SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(F)c(F)cc2Br"                                                                                   
A1B4B SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc(c1F)F)Br)CC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                               
A1B4B SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(c(cc(c1F)F)Br)CC(=O)N2CCCC(C2)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 
A1B4B "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-bromo-4,5-difluorophenyl)acetyl]piperidine-3-carboxamide"                 
A1B4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-bromanyl-4,5-bis(fluoranyl)phenyl]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 
A1B4B "Create component" 2025-03-21 RCSB 
A1B4B "Initial release"  2025-04-02 RCSB 
# 
