data_A1BSA
# 
_chem_comp.id                                    A1BSA 
_chem_comp.name                                  "(3S)-1-[(2-bromo-3-fluorophenyl)di(fluoro)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 Br F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        379.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSA 
_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        7HZD 
_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 
A1BSA N1  N1  N  0 1 N N N N N N 10.018 13.957 22.629 1.367  0.176  0.152  N1  A1BSA 1  
A1BSA C4  C1  C  0 1 N N N N N N 11.039 14.750 23.331 1.293  1.613  -0.145 C4  A1BSA 2  
A1BSA C5  C2  C  0 1 N N N N N N 9.284  12.963 23.173 0.429  -0.416 0.917  C5  A1BSA 3  
A1BSA C6  C3  C  0 1 N N N N N N 9.454  12.529 24.652 -0.659 0.412  1.551  C6  A1BSA 4  
A1BSA C7  C4  C  0 1 Y N N N N N 8.769  11.213 24.930 -1.552 0.976  0.476  C7  A1BSA 5  
A1BSA C8  C5  C  0 1 Y N N N N N 7.696  11.181 25.818 -1.650 2.345  0.307  C8  A1BSA 6  
A1BSA C10 C6  C  0 1 Y N N N N N 7.476  8.796  25.606 -3.189 2.016  -1.497 C10 A1BSA 7  
A1BSA C13 C7  C  0 1 N N N N N N 9.845  14.364 21.230 2.479  -0.604 -0.407 C13 A1BSA 8  
A1BSA BR  BR1 BR 0 0 N N N N N N 10.570 9.898  23.092 -2.130 -1.747 -0.119 BR  A1BSA 9  
A1BSA C12 C8  C  0 1 Y N N N N N 9.174  9.983  24.381 -2.269 0.125  -0.345 C12 A1BSA 10 
A1BSA C11 C9  C  0 1 Y N N N N N 8.537  8.810  24.735 -3.088 0.645  -1.333 C11 A1BSA 11 
A1BSA F2  F1  F  0 1 N N N N N N 8.990  7.639  24.229 -3.793 -0.185 -2.133 F2  A1BSA 12 
A1BSA C9  C10 C  0 1 Y N N N N N 7.057  9.996  26.151 -2.467 2.864  -0.679 C9  A1BSA 13 
A1BSA F   F2  F  0 1 N N N N N N 8.952  13.512 25.462 -1.416 -0.392 2.411  F   A1BSA 14 
A1BSA F1  F3  F  0 1 N N N N N N 10.779 12.436 24.968 -0.084 1.460  2.278  F1  A1BSA 15 
A1BSA O1  O1  O  0 1 N N N N N N 8.438  12.371 22.525 0.460  -1.615 1.096  O1  A1BSA 16 
A1BSA C3  C11 C  0 1 N N N N N N 12.388 14.600 22.652 2.623  2.266  0.245  C3  A1BSA 17 
A1BSA C2  C12 C  0 1 N N N N N N 12.286 14.961 21.168 3.770  1.537  -0.459 C2  A1BSA 18 
A1BSA C1  C13 C  0 1 N N S N N N 11.160 14.191 20.458 3.799  0.068  -0.015 C1  A1BSA 19 
A1BSA C   C14 C  0 1 N N N N N N 11.065 14.581 18.991 4.949  -0.638 -0.686 C   A1BSA 20 
A1BSA O   O2  O  0 1 N N N N N N 10.709 15.714 18.652 5.675  -0.030 -1.444 O   A1BSA 21 
A1BSA N   N2  N  0 1 N N N N N N 11.383 13.640 18.120 5.171  -1.945 -0.443 N   A1BSA 22 
A1BSA H7  H1  H  0 1 N N N N N N 11.116 14.401 24.371 1.113  1.758  -1.210 H7  A1BSA 23 
A1BSA H8  H2  H  0 1 N N N N N N 10.744 15.810 23.321 0.482  2.063  0.427  H8  A1BSA 24 
A1BSA H9  H3  H  0 1 N N N N N N 7.352  12.105 26.259 -1.087 3.009  0.947  H9  A1BSA 25 
A1BSA H11 H4  H  0 1 N N N N N N 6.981  7.870  25.859 -3.828 2.422  -2.267 H11 A1BSA 26 
A1BSA H13 H5  H  0 1 N N N N N N 9.067  13.742 20.765 2.453  -1.618 -0.006 H13 A1BSA 27 
A1BSA H12 H6  H  0 1 N N N N N N 9.540  15.420 21.195 2.393  -0.639 -1.493 H12 A1BSA 28 
A1BSA H10 H7  H  0 1 N N N N N N 6.226  10.010 26.841 -2.543 3.934  -0.809 H10 A1BSA 29 
A1BSA H6  H8  H  0 1 N N N N N N 12.728 13.558 22.748 2.617  3.313  -0.058 H6  A1BSA 30 
A1BSA H5  H9  H  0 1 N N N N N N 13.114 15.269 23.138 2.758  2.200  1.324  H5  A1BSA 31 
A1BSA H4  H10 H  0 1 N N N N N N 13.242 14.722 20.679 3.621  1.582  -1.538 H4  A1BSA 32 
A1BSA H3  H11 H  0 1 N N N N N N 12.088 16.039 21.079 4.716  2.014  -0.203 H3  A1BSA 33 
A1BSA H   H12 H  0 1 N N N N N N 11.422 13.123 20.497 3.922  0.018  1.067  H   A1BSA 34 
A1BSA H1  H13 H  0 1 N N N N N N 11.341 13.831 17.139 4.591  -2.431 0.163  H1  A1BSA 35 
A1BSA H2  H14 H  0 1 N N N N N N 11.666 12.736 18.441 5.912  -2.399 -0.875 H2  A1BSA 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 
A1BSA N   C   SING N N 1  
A1BSA O   C   DOUB N N 2  
A1BSA C   C1  SING N N 3  
A1BSA C1  C2  SING N N 4  
A1BSA C2  C3  SING N N 5  
A1BSA C3  C4  SING N N 6  
A1BSA C4  N1  SING N N 7  
A1BSA N1  C5  SING N N 8  
A1BSA O1  C5  DOUB N N 9  
A1BSA C5  C6  SING N N 10 
A1BSA F   C6  SING N N 11 
A1BSA F1  C6  SING N N 12 
A1BSA C6  C7  SING N N 13 
A1BSA C7  C8  DOUB Y N 14 
A1BSA C8  C9  SING Y N 15 
A1BSA C9  C10 DOUB Y N 16 
A1BSA C10 C11 SING Y N 17 
A1BSA F2  C11 SING N N 18 
A1BSA C11 C12 DOUB Y N 19 
A1BSA C7  C12 SING Y N 20 
A1BSA C12 BR  SING N N 21 
A1BSA C13 N1  SING N N 22 
A1BSA C1  C13 SING N N 23 
A1BSA C4  H7  SING N N 24 
A1BSA C4  H8  SING N N 25 
A1BSA C8  H9  SING N N 26 
A1BSA C10 H11 SING N N 27 
A1BSA C13 H13 SING N N 28 
A1BSA C13 H12 SING N N 29 
A1BSA C9  H10 SING N N 30 
A1BSA C3  H6  SING N N 31 
A1BSA C3  H5  SING N N 32 
A1BSA C2  H4  SING N N 33 
A1BSA C2  H3  SING N N 34 
A1BSA C1  H   SING N N 35 
A1BSA N   H1  SING N N 36 
A1BSA N   H2  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 
A1BSA SMILES           ACDLabs              14.52   "O=C(N1CCCC(C1)C(N)=O)C(F)(F)c1cccc(F)c1Br"                                                                                        
A1BSA InChI            InChI                1.06    "InChI=1S/C14H14BrF3N2O2/c15-11-9(4-1-5-10(11)16)14(17,18)13(22)20-6-2-3-8(7-20)12(19)21/h1,4-5,8H,2-3,6-7H2,(H2,19,21)/t8-/m0/s1" 
A1BSA InChIKey         InChI                1.06    IYNYXVSXGLZHPJ-QMMMGPOBSA-N                                                                                                        
A1BSA SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C(F)(F)c2cccc(F)c2Br"                                                                                    
A1BSA SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C(F)(F)c2cccc(F)c2Br"                                                                                     
A1BSA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)F)Br)C(C(=O)N2CCC[C@@H](C2)C(=O)N)(F)F"                                                                               
A1BSA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)F)Br)C(C(=O)N2CCCC(C2)C(=O)N)(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 
A1BSA "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-bromo-3-fluorophenyl)di(fluoro)acetyl]piperidine-3-carboxamide"                        
A1BSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-bromanyl-3-fluoranyl-phenyl)-2,2-bis(fluoranyl)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 
A1BSA "Create component" 2025-01-14 RCSB 
A1BSA "Initial release"  2025-02-26 RCSB 
# 
