data_A1AJM
# 
_chem_comp.id                                    A1AJM 
_chem_comp.name                                  "(3S)-3-(4-fluorophenyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        222.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJM 
_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        7H1L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJM N1  N1  N 0 1 N N N N N N -15.098 -12.243 -6.636  2.862  1.188  0.771  N1  A1AJM 1  
A1AJM C4  C1  C 0 1 Y N N N N N -11.201 -9.445  -9.367  -2.734 -0.793 -0.850 C4  A1AJM 2  
A1AJM C5  C2  C 0 1 Y N N N N N -10.232 -10.032 -10.135 -3.410 0.169  -0.119 C5  A1AJM 3  
A1AJM C6  C3  C 0 1 Y N N N N N -10.108 -11.389 -10.269 -2.701 1.090  0.634  C6  A1AJM 4  
A1AJM C7  C4  C 0 1 Y N N N N N -11.013 -12.197 -9.603  -1.320 1.046  0.657  C7  A1AJM 5  
A1AJM C8  C5  C 0 1 N N N N N N -14.394 -11.817 -7.842  1.394  1.224  0.759  C8  A1AJM 6  
A1AJM C10 C6  C 0 1 N N N N N N -12.761 -12.260 -5.602  2.933  0.113  -1.430 C10 A1AJM 7  
A1AJM F   F1  F 0 1 N N N N N N -9.347  -9.233  -10.791 -4.760 0.211  -0.142 F   A1AJM 8  
A1AJM C3  C7  C 0 1 Y N N N N N -12.100 -10.265 -8.708  -1.353 -0.838 -0.821 C3  A1AJM 9  
A1AJM C2  C8  C 0 1 Y N N N N N -12.029 -11.651 -8.823  -0.646 0.085  -0.072 C2  A1AJM 10 
A1AJM C1  C9  C 0 1 N N S N N N -13.062 -12.562 -8.152  0.860  0.035  -0.042 C1  A1AJM 11 
A1AJM C   C10 C 0 1 N N N N N N -13.422 -13.642 -9.194  1.308  -1.250 0.605  C   A1AJM 12 
A1AJM N   N2  N 0 1 N N N N N N -12.861 -14.834 -9.047  1.064  -1.466 1.913  N   A1AJM 13 
A1AJM O   O1  O 0 1 N N N N N N -14.196 -13.390 -10.117 1.888  -2.089 -0.050 O   A1AJM 14 
A1AJM C11 C11 C 0 1 N N N N N N -12.513 -13.142 -6.823  1.402  0.104  -1.473 C11 A1AJM 15 
A1AJM C9  C12 C 0 1 N N N N N N -14.270 -12.037 -5.423  3.407  1.301  -0.589 C9  A1AJM 16 
A1AJM H15 H1  H 0 1 N N N N N N -15.941 -11.713 -6.548  3.237  1.907  1.371  H15 A1AJM 17 
A1AJM H3  H3  H 0 1 N N N N N N -11.262 -8.370  -9.278  -3.286 -1.512 -1.438 H3  A1AJM 18 
A1AJM H4  H4  H 0 1 N N N N N N -9.325  -11.817 -10.878 -3.228 1.841  1.204  H4  A1AJM 19 
A1AJM H5  H5  H 0 1 N N N N N N -10.930 -13.270 -9.690  -0.767 1.764  1.245  H5  A1AJM 20 
A1AJM H7  H6  H 0 1 N N N N N N -14.165 -10.746 -7.738  1.021  1.171  1.781  H7  A1AJM 21 
A1AJM H6  H7  H 0 1 N N N N N N -15.070 -11.966 -8.697  1.058  2.153  0.298  H6  A1AJM 22 
A1AJM H12 H8  H 0 1 N N N N N N -12.262 -11.290 -5.744  3.290  -0.815 -0.984 H12 A1AJM 23 
A1AJM H11 H9  H 0 1 N N N N N N -12.355 -12.753 -4.706  3.325  0.205  -2.443 H11 A1AJM 24 
A1AJM H2  H10 H 0 1 N N N N N N -12.870 -9.822  -8.094  -0.825 -1.588 -1.391 H2  A1AJM 25 
A1AJM H1  H11 H 0 1 N N N N N N -13.062 -15.565 -9.699  0.537  -0.829 2.420  H1  A1AJM 26 
A1AJM H   H12 H 0 1 N N N N N N -12.237 -15.002 -8.284  1.416  -2.259 2.347  H   A1AJM 27 
A1AJM H14 H13 H 0 1 N N N N N N -11.427 -13.283 -6.931  1.046  1.015  -1.954 H14 A1AJM 28 
A1AJM H13 H14 H 0 1 N N N N N N -12.994 -14.116 -6.648  1.059  -0.765 -2.035 H13 A1AJM 29 
A1AJM H10 H15 H 0 1 N N N N N N -14.421 -11.002 -5.082  3.061  2.229  -1.043 H10 A1AJM 30 
A1AJM H9  H16 H 0 1 N N N N N N -14.625 -12.733 -4.649  4.496  1.302  -0.544 H9  A1AJM 31 
# 
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 
A1AJM O   C   DOUB N N 1  
A1AJM N   C   SING N N 2  
A1AJM C   C1  SING N N 3  
A1AJM C1  C2  SING N N 4  
A1AJM C2  C3  DOUB Y N 5  
A1AJM C3  C4  SING Y N 6  
A1AJM C4  C5  DOUB Y N 7  
A1AJM C5  F   SING N N 8  
A1AJM C6  C5  SING Y N 9  
A1AJM C7  C6  DOUB Y N 10 
A1AJM C2  C7  SING Y N 11 
A1AJM C1  C8  SING N N 12 
A1AJM C8  N1  SING N N 13 
A1AJM N1  C9  SING N N 14 
A1AJM C9  C10 SING N N 15 
A1AJM C10 C11 SING N N 16 
A1AJM C11 C1  SING N N 17 
A1AJM N1  H15 SING N N 18 
A1AJM C4  H3  SING N N 19 
A1AJM C6  H4  SING N N 20 
A1AJM C7  H5  SING N N 21 
A1AJM C8  H7  SING N N 22 
A1AJM C8  H6  SING N N 23 
A1AJM C10 H12 SING N N 24 
A1AJM C10 H11 SING N N 25 
A1AJM C3  H2  SING N N 26 
A1AJM N   H1  SING N N 27 
A1AJM N   H   SING N N 28 
A1AJM C11 H14 SING N N 29 
A1AJM C11 H13 SING N N 30 
A1AJM C9  H10 SING N N 31 
A1AJM C9  H9  SING N N 32 
# 
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 
A1AJM SMILES           ACDLabs              12.01 "O=C(N)C1(CCCNC1)c1ccc(F)cc1"                                                                              
A1AJM InChI            InChI                1.06  "InChI=1S/C12H15FN2O/c13-10-4-2-9(3-5-10)12(11(14)16)6-1-7-15-8-12/h2-5,15H,1,6-8H2,(H2,14,16)/t12-/m1/s1" 
A1AJM InChIKey         InChI                1.06  AQYHAXBZALQJNL-GFCCVEGCSA-N                                                                                
A1AJM SMILES_CANONICAL CACTVS               3.385 "NC(=O)[C@@]1(CCCNC1)c2ccc(F)cc2"                                                                          
A1AJM SMILES           CACTVS               3.385 "NC(=O)[C]1(CCCNC1)c2ccc(F)cc2"                                                                            
A1AJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@]2(CCCNC2)C(=O)N)F"                                                                           
A1AJM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2(CCCNC2)C(=O)N)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 
A1AJM "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-(4-fluorophenyl)piperidine-3-carboxamide"    
A1AJM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-(4-fluorophenyl)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 
A1AJM "Create component" 2024-04-03 RCSB 
A1AJM "Initial release"  2024-05-08 RCSB 
# 
