data_A1BFN
# 
_chem_comp.id                                    A1BFN 
_chem_comp.name                                  "(3S)-1-[(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        265.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFN 
_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        7HMZ 
_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 
A1BFN N1  N1  N 0 1 N N N N N N -48.014 -5.763 -28.800 -1.219 -0.622 -0.449 N1  A1BFN 1  
A1BFN C4  C1  C 0 1 N N N N N N -46.557 -5.522 -26.872 -2.703 -2.172 0.713  C4  A1BFN 2  
A1BFN C5  C2  C 0 1 N N N N N N -47.231 -4.803 -28.022 -1.618 -2.033 -0.359 C5  A1BFN 3  
A1BFN C6  C3  C 0 1 N N N N N N -49.135 -6.358 -28.078 -2.259 0.394  -0.661 C6  A1BFN 4  
A1BFN C7  C4  C 0 1 N N N N N N -47.772 -6.172 -30.060 0.076  -0.266 -0.333 C7  A1BFN 5  
A1BFN C8  C5  C 0 1 N N N N N N -46.479 -5.750 -30.738 1.131  -1.320 -0.115 C8  A1BFN 6  
A1BFN C10 C6  C 0 1 Y N N N N N -45.193 -7.736 -29.880 2.968  -0.255 1.209  C10 A1BFN 7  
A1BFN C13 C7  C 0 1 Y N N N N N -43.084 -6.135 -29.084 4.477  0.140  -1.076 C13 A1BFN 8  
A1BFN C1  C8  C 0 1 N N N N N N -50.019 -7.087 -25.845 -4.479 1.170  0.130  C1  A1BFN 9  
A1BFN C11 C9  C 0 1 Y N N N N N -44.086 -8.308 -29.275 4.209  0.347  1.297  C11 A1BFN 10 
A1BFN C12 C10 C 0 1 Y N N N N N -43.063 -7.489 -28.906 4.965  0.545  0.154  C12 A1BFN 11 
A1BFN C14 C11 C 0 1 Y N N N N N -44.205 -5.581 -29.677 3.241  -0.472 -1.161 C14 A1BFN 12 
A1BFN C2  C12 C 0 1 N N S N N N -48.975 -6.225 -26.567 -3.340 0.224  0.411  C2  A1BFN 13 
A1BFN C3  C13 C 0 1 N N N N N N -47.518 -6.472 -26.160 -3.855 -1.217 0.387  C3  A1BFN 14 
A1BFN C9  C14 C 0 1 Y N N N N N -45.263 -6.367 -30.102 2.484  -0.664 -0.020 C9  A1BFN 15 
A1BFN F1  F1  F 0 1 N N N N N N -41.973 -8.036 -28.308 6.179  1.133  0.240  F1  A1BFN 16 
A1BFN O1  O1  O 0 1 N N N N N N -51.104 -7.227 -26.367 -4.260 2.494  0.101  O1  A1BFN 17 
A1BFN O2  O2  O 0 1 N N N N N N -49.739 -7.577 -24.772 -5.589 0.737  -0.069 O2  A1BFN 18 
A1BFN O3  O3  O 0 1 N N N N N N -48.529 -6.954 -30.628 0.392  0.903  -0.403 O3  A1BFN 19 
A1BFN H5  H1  H 0 1 N N N N N N -46.192 -4.777 -26.150 -3.076 -3.196 0.723  H5  A1BFN 20 
A1BFN H4  H2  H 0 1 N N N N N N -45.707 -6.101 -27.262 -2.283 -1.928 1.689  H4  A1BFN 21 
A1BFN H6  H3  H 0 1 N N N N N N -47.896 -4.021 -27.627 -2.010 -2.364 -1.321 H6  A1BFN 22 
A1BFN H7  H4  H 0 1 N N N N N N -46.467 -4.344 -28.667 -0.755 -2.641 -0.086 H7  A1BFN 23 
A1BFN H8  H5  H 0 1 N N N N N N -50.063 -5.852 -28.383 -1.819 1.388  -0.583 H8  A1BFN 24 
A1BFN H9  H6  H 0 1 N N N N N N -49.198 -7.425 -28.336 -2.698 0.266  -1.650 H9  A1BFN 25 
A1BFN H10 H7  H 0 1 N N N N N N -46.518 -6.057 -31.794 0.922  -1.858 0.809  H10 A1BFN 26 
A1BFN H11 H8  H 0 1 N N N N N N -46.391 -4.655 -30.678 1.124  -2.019 -0.951 H11 A1BFN 27 
A1BFN H12 H9  H 0 1 N N N N N N -46.016 -8.366 -30.184 2.379  -0.410 2.100  H12 A1BFN 28 
A1BFN H14 H10 H 0 1 N N N N N N -42.254 -5.518 -28.773 5.067  0.291  -1.968 H14 A1BFN 29 
A1BFN H13 H11 H 0 1 N N N N N N -44.036 -9.373 -29.101 4.589  0.663  2.258  H13 A1BFN 30 
A1BFN H15 H12 H 0 1 N N N N N N -44.256 -4.511 -29.811 2.865  -0.800 -2.119 H15 A1BFN 31 
A1BFN H1  H13 H 0 1 N N N N N N -49.201 -5.178 -26.315 -2.924 0.445  1.394  H1  A1BFN 32 
A1BFN H3  H14 H 0 1 N N N N N N -47.423 -6.326 -25.074 -4.254 -1.443 -0.602 H3  A1BFN 33 
A1BFN H2  H15 H 0 1 N N N N N N -47.248 -7.507 -26.415 -4.642 -1.334 1.132  H2  A1BFN 34 
A1BFN H16 H16 H 0 1 N N N N N N -51.658 -7.761 -25.809 -5.022 3.061  -0.083 H16 A1BFN 35 
# 
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 
A1BFN O1  C1  SING N N 1  
A1BFN C1  O2  DOUB N N 2  
A1BFN C1  C2  SING N N 3  
A1BFN C2  C3  SING N N 4  
A1BFN C3  C4  SING N N 5  
A1BFN C4  C5  SING N N 6  
A1BFN C5  N1  SING N N 7  
A1BFN N1  C6  SING N N 8  
A1BFN N1  C7  SING N N 9  
A1BFN C7  O3  DOUB N N 10 
A1BFN C7  C8  SING N N 11 
A1BFN C8  C9  SING N N 12 
A1BFN C9  C10 DOUB Y N 13 
A1BFN C10 C11 SING Y N 14 
A1BFN C11 C12 DOUB Y N 15 
A1BFN C12 F1  SING N N 16 
A1BFN C12 C13 SING Y N 17 
A1BFN C13 C14 DOUB Y N 18 
A1BFN C2  C6  SING N N 19 
A1BFN C9  C14 SING Y N 20 
A1BFN C4  H5  SING N N 21 
A1BFN C4  H4  SING N N 22 
A1BFN C5  H6  SING N N 23 
A1BFN C5  H7  SING N N 24 
A1BFN C6  H8  SING N N 25 
A1BFN C6  H9  SING N N 26 
A1BFN C8  H10 SING N N 27 
A1BFN C8  H11 SING N N 28 
A1BFN C10 H12 SING N N 29 
A1BFN C13 H14 SING N N 30 
A1BFN C11 H13 SING N N 31 
A1BFN C14 H15 SING N N 32 
A1BFN C2  H1  SING N N 33 
A1BFN C3  H3  SING N N 34 
A1BFN C3  H2  SING N N 35 
A1BFN O1  H16 SING N N 36 
# 
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 
A1BFN SMILES           ACDLabs              14.52   "O=C(Cc1ccc(F)cc1)N1CCCC(C1)C(=O)O"                                                                       
A1BFN InChI            InChI                1.06    "InChI=1S/C14H16FNO3/c15-12-5-3-10(4-6-12)8-13(17)16-7-1-2-11(9-16)14(18)19/h3-6,11H,1-2,7-9H2,(H,18,19)" 
A1BFN InChIKey         InChI                1.06    ISRBHDOSFNPUED-UHFFFAOYSA-N                                                                               
A1BFN SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc(F)cc2"                                                                   
A1BFN SMILES           CACTVS               3.385   "OC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc(F)cc2"                                                                    
A1BFN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(=O)N2CCC[C@@H](C2)C(=O)O)F"                                                                  
A1BFN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CC(=O)N2CCCC(C2)C(=O)O)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 
A1BFN "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid"        
A1BFN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(4-fluorophenyl)ethanoyl]piperidine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFN "Create component" 2024-11-04 RCSB 
A1BFN "Initial release"  2024-11-27 RCSB 
# 
