data_A1B2G
# 
_chem_comp.id                                    A1B2G 
_chem_comp.name                                  "(3S)-1-[(2-bromo-3,4-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                     A1B2G 
_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        7I42 
_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 
A1B2G N1  N1  N  0 1 N N N N N N 25.323 14.021 10.640 2.020  0.162  0.504  N1  A1B2G 1  
A1B2G C4  C1  C  0 1 N N N N N N 24.314 14.828 9.939  2.419  0.571  1.857  C4  A1B2G 2  
A1B2G C5  C2  C  0 1 N N N N N N 26.019 13.013 10.073 0.757  -0.236 0.251  C5  A1B2G 3  
A1B2G C6  C3  C  0 1 N N N N N N 25.710 12.714 8.618  -0.261 -0.263 1.362  C6  A1B2G 4  
A1B2G C7  C4  C  0 1 Y N N N N N 26.591 11.623 8.060  -1.584 -0.741 0.819  C7  A1B2G 5  
A1B2G C8  C5  C  0 1 Y N N N N N 27.691 11.963 7.266  -1.973 -2.054 1.008  C8  A1B2G 6  
A1B2G C10 C6  C  0 1 Y N N N N N 28.197 9.678  6.906  -4.012 -1.622 -0.175 C10 A1B2G 7  
A1B2G C13 C7  C  0 1 N N N N N N 25.493 14.347 12.059 3.022  0.200  -0.570 C13 A1B2G 8  
A1B2G BR  BR1 BR 0 0 N N N N N N 24.815 9.742  9.288  -1.877 1.933  -0.113 BR  A1B2G 9  
A1B2G C12 C8  C  0 1 Y N N N N N 26.317 10.266 8.256  -2.408 0.135  0.138  C12 A1B2G 10 
A1B2G C11 C9  C  0 1 Y N N N N N 27.123 9.314  7.673  -3.624 -0.303 -0.360 C11 A1B2G 11 
A1B2G F1  F1  F  0 1 N N N N N N 26.857 8.008  7.860  -4.429 0.550  -1.030 F1  A1B2G 12 
A1B2G F   F2  F  0 1 N N N N N N 28.978 8.712  6.394  -5.197 -2.052 -0.660 F   A1B2G 13 
A1B2G C9  C10 C  0 1 Y N N N N N 28.496 10.998 6.686  -3.186 -2.495 0.512  C9  A1B2G 14 
A1B2G O1  O1  O  0 1 N N N N N N 26.850 12.369 10.692 0.440  -0.571 -0.871 O1  A1B2G 15 
A1B2G C3  C11 C  0 1 N N N N N N 22.959 14.713 10.630 3.649  -0.240 2.275  C3  A1B2G 16 
A1B2G C2  C12 C  0 1 N N N N N N 23.086 15.079 12.109 4.745  -0.077 1.220  C2  A1B2G 17 
A1B2G C1  C13 C  0 1 N N S N N N 24.158 14.220 12.800 4.247  -0.608 -0.130 C1  A1B2G 18 
A1B2G C   C14 C  0 1 N N N N N N 24.345 14.630 14.251 5.340  -0.475 -1.158 C   A1B2G 19 
A1B2G O   O2  O  0 1 N N N N N N 24.816 15.730 14.544 6.413  -0.003 -0.845 O   A1B2G 20 
A1B2G N   N2  N  0 1 N N N N N N 24.024 13.720 15.158 5.127  -0.881 -2.426 N   A1B2G 21 
A1B2G H8  H1  H  0 1 N N N N N N 24.222 14.471 8.902  2.663  1.633  1.860  H8  A1B2G 22 
A1B2G H7  H2  H  0 1 N N N N N N 24.631 15.881 9.938  1.600  0.383  2.552  H7  A1B2G 23 
A1B2G H10 H3  H  0 1 N N N N N N 24.660 12.397 8.537  0.076  -0.940 2.147  H10 A1B2G 24 
A1B2G H9  H4  H  0 1 N N N N N N 25.863 13.630 8.028  -0.378 0.740  1.772  H9  A1B2G 25 
A1B2G H11 H5  H  0 1 N N N N N N 27.918 13.006 7.101  -1.329 -2.736 1.543  H11 A1B2G 26 
A1B2G H14 H6  H  0 1 N N N N N N 26.222 13.655 12.505 2.602  -0.236 -1.477 H14 A1B2G 27 
A1B2G H13 H7  H  0 1 N N N N N N 25.862 15.379 12.152 3.313  1.233  -0.762 H13 A1B2G 28 
A1B2G H12 H8  H  0 1 N N N N N N 29.341 11.278 6.074  -3.489 -3.521 0.660  H12 A1B2G 29 
A1B2G H6  H9  H  0 1 N N N N N N 22.593 13.679 10.542 4.013  0.120  3.237  H6  A1B2G 30 
A1B2G H5  H10 H  0 1 N N N N N N 22.246 15.397 10.147 3.378  -1.293 2.360  H5  A1B2G 31 
A1B2G H4  H11 H  0 1 N N N N N N 22.118 14.914 12.605 4.997  0.979  1.119  H4  A1B2G 32 
A1B2G H3  H12 H  0 1 N N N N N N 23.365 16.140 12.194 5.630  -0.634 1.528  H3  A1B2G 33 
A1B2G H   H13 H  0 1 N N N N N N 23.837 13.168 12.768 3.968  -1.657 -0.028 H   A1B2G 34 
A1B2G H2  H14 H  0 1 N N N N N N 24.161 13.912 16.130 4.269  -1.259 -2.676 H2  A1B2G 35 
A1B2G H1  H15 H  0 1 N N N N N N 23.644 12.840 14.871 5.831  -0.796 -3.087 H1  A1B2G 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 
A1B2G N   C   SING N N 1  
A1B2G O   C   DOUB N N 2  
A1B2G C   C1  SING N N 3  
A1B2G C1  C2  SING N N 4  
A1B2G C2  C3  SING N N 5  
A1B2G C3  C4  SING N N 6  
A1B2G C4  N1  SING N N 7  
A1B2G N1  C5  SING N N 8  
A1B2G O1  C5  DOUB N N 9  
A1B2G C5  C6  SING N N 10 
A1B2G C6  C7  SING N N 11 
A1B2G C7  C8  SING Y N 12 
A1B2G C8  C9  DOUB Y N 13 
A1B2G C9  C10 SING Y N 14 
A1B2G F   C10 SING N N 15 
A1B2G C10 C11 DOUB Y N 16 
A1B2G F1  C11 SING N N 17 
A1B2G C11 C12 SING Y N 18 
A1B2G C7  C12 DOUB Y N 19 
A1B2G C12 BR  SING N N 20 
A1B2G C13 N1  SING N N 21 
A1B2G C1  C13 SING N N 22 
A1B2G C4  H8  SING N N 23 
A1B2G C4  H7  SING N N 24 
A1B2G C6  H10 SING N N 25 
A1B2G C6  H9  SING N N 26 
A1B2G C8  H11 SING N N 27 
A1B2G C13 H14 SING N N 28 
A1B2G C13 H13 SING N N 29 
A1B2G C9  H12 SING N N 30 
A1B2G C3  H6  SING N N 31 
A1B2G C3  H5  SING N N 32 
A1B2G C2  H4  SING N N 33 
A1B2G C2  H3  SING N N 34 
A1B2G C1  H   SING N N 35 
A1B2G N   H2  SING N N 36 
A1B2G 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 
A1B2G SMILES           ACDLabs              14.52   "O=C(Cc1ccc(F)c(F)c1Br)N1CCCC(C1)C(N)=O"                                                                                      
A1B2G InChI            InChI                1.06    "InChI=1S/C14H15BrF2N2O2/c15-12-8(3-4-10(16)13(12)17)6-11(20)19-5-1-2-9(7-19)14(18)21/h3-4,9H,1-2,5-7H2,(H2,18,21)/t9-/m0/s1" 
A1B2G InChIKey         InChI                1.06    CAOQILUKBAIRHC-VIFPVBQESA-N                                                                                                   
A1B2G SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc(F)c(F)c2Br"                                                                                  
A1B2G SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc(F)c(F)c2Br"                                                                                   
A1B2G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Br)F)F"                                                                               
A1B2G SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1CC(=O)N2CCCC(C2)C(=O)N)Br)F)F"                                                                                    
# 
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 
A1B2G "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-bromo-3,4-difluorophenyl)acetyl]piperidine-3-carboxamide"                 
A1B2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[2-bromanyl-3,4-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 
A1B2G "Create component" 2025-03-21 RCSB 
A1B2G "Initial release"  2025-04-02 RCSB 
# 
