data_A1ANG
# 
_chem_comp.id                                    A1ANG 
_chem_comp.name                                  "(3R)-3-[(4-fluorophenyl)methyl]piperidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 F N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        193.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANG 
_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        7H4X 
_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 
A1ANG C4  C1  C 0 1 N N N N N N 28.341 22.352 17.943 0.523  1.234  -0.836 C4  A1ANG 1  
A1ANG C5  C2  C 0 1 N N S N N N 27.654 22.306 19.314 1.582  0.562  0.040  C5  A1ANG 2  
A1ANG C6  C3  C 0 1 N N N N N N 26.277 21.641 19.215 2.951  1.187  -0.243 C6  A1ANG 3  
A1ANG C7  C4  C 0 1 N N N N N N 25.403 21.849 20.448 4.014  0.469  0.593  C7  A1ANG 4  
A1ANG C8  C5  C 0 1 N N N N N N 25.278 23.294 20.757 3.996  -1.024 0.259  C8  A1ANG 5  
A1ANG C10 C6  C 0 1 Y N N N N N 30.774 21.998 17.412 -1.345 -0.408 -1.115 C10 A1ANG 6  
A1ANG N   N1  N 0 1 N N N N N N 26.608 23.790 21.058 2.666  -1.575 0.548  N   A1ANG 7  
A1ANG C   C7  C 0 1 Y N N N N N 32.295 23.805 17.378 -3.344 -0.261 0.197  C   A1ANG 8  
A1ANG C1  C8  C 0 1 Y N N N N N 31.362 24.654 17.897 -2.839 0.858  0.839  C1  A1ANG 9  
A1ANG C11 C9  C 0 1 Y N N N N N 32.042 22.482 17.138 -2.595 -0.893 -0.781 C11 A1ANG 10 
A1ANG C2  C10 C 0 1 Y N N N N N 30.095 24.159 18.150 -1.584 1.335  0.510  C2  A1ANG 11 
A1ANG C3  C11 C 0 1 Y N N N N N 29.774 22.830 17.896 -0.840 0.706  -0.470 C3  A1ANG 12 
A1ANG C9  C12 C 0 1 N N N N N N 27.489 23.712 19.891 1.635  -0.934 -0.278 C9  A1ANG 13 
A1ANG F   F1  F 0 1 N N N N N N 33.511 24.311 17.034 -4.565 -0.734 0.525  F   A1ANG 14 
A1ANG H2  H1  H 0 1 N N N N N N 27.749 23.021 17.300 0.550  2.312  -0.676 H2  A1ANG 15 
A1ANG H3  H2  H 0 1 N N N N N N 28.320 21.333 17.530 0.728  1.017  -1.884 H3  A1ANG 16 
A1ANG H4  H3  H 0 1 N N N N N N 28.280 21.716 20.000 1.328  0.703  1.091  H4  A1ANG 17 
A1ANG H5  H4  H 0 1 N N N N N N 25.752 22.059 18.343 3.188  1.082  -1.301 H5  A1ANG 18 
A1ANG H6  H5  H 0 1 N N N N N N 26.423 20.560 19.072 2.931  2.244  0.023  H6  A1ANG 19 
A1ANG H8  H6  H 0 1 N N N N N N 24.403 21.431 20.258 4.997  0.881  0.365  H8  A1ANG 20 
A1ANG H7  H7  H 0 1 N N N N N N 25.859 21.333 21.306 3.799  0.608  1.653  H7  A1ANG 21 
A1ANG H10 H8  H 0 1 N N N N N N 24.864 23.830 19.890 4.225  -1.163 -0.797 H10 A1ANG 22 
A1ANG H9  H9  H 0 1 N N N N N N 24.618 23.437 21.625 4.742  -1.541 0.863  H9  A1ANG 23 
A1ANG H14 H10 H 0 1 N N N N N N 30.559 20.953 17.246 -0.760 -0.901 -1.878 H14 A1ANG 24 
A1ANG H11 H11 H 0 1 N N N N N N 26.540 24.744 21.350 2.655  -2.577 0.426  H11 A1ANG 25 
A1ANG H   H13 H 0 1 N N N N N N 31.606 25.685 18.105 -3.422 1.352  1.602  H   A1ANG 26 
A1ANG H15 H14 H 0 1 N N N N N N 32.811 21.833 16.745 -2.987 -1.765 -1.283 H15 A1ANG 27 
A1ANG H1  H15 H 0 1 N N N N N N 29.340 24.818 18.553 -1.191 2.207  1.010  H1  A1ANG 28 
A1ANG H13 H16 H 0 1 N N N N N N 27.075 24.360 19.104 0.665  -1.385 -0.064 H13 A1ANG 29 
A1ANG H12 H17 H 0 1 N N N N N N 28.482 24.081 20.185 1.875  -1.073 -1.332 H12 A1ANG 30 
# 
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 
A1ANG C   F   SING N N 1  
A1ANG C   C1  SING Y N 2  
A1ANG C1  C2  DOUB Y N 3  
A1ANG C2  C3  SING Y N 4  
A1ANG C4  C3  SING N N 5  
A1ANG C5  C4  SING N N 6  
A1ANG C5  C6  SING N N 7  
A1ANG C6  C7  SING N N 8  
A1ANG C7  C8  SING N N 9  
A1ANG C8  N   SING N N 10 
A1ANG N   C9  SING N N 11 
A1ANG C9  C5  SING N N 12 
A1ANG C3  C10 DOUB Y N 13 
A1ANG C10 C11 SING Y N 14 
A1ANG C11 C   DOUB Y N 15 
A1ANG C4  H2  SING N N 16 
A1ANG C4  H3  SING N N 17 
A1ANG C5  H4  SING N N 18 
A1ANG C6  H5  SING N N 19 
A1ANG C6  H6  SING N N 20 
A1ANG C7  H8  SING N N 21 
A1ANG C7  H7  SING N N 22 
A1ANG C8  H10 SING N N 23 
A1ANG C8  H9  SING N N 24 
A1ANG C10 H14 SING N N 25 
A1ANG N   H11 SING N N 26 
A1ANG C1  H   SING N N 27 
A1ANG C11 H15 SING N N 28 
A1ANG C2  H1  SING N N 29 
A1ANG C9  H13 SING N N 30 
A1ANG C9  H12 SING N N 31 
# 
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 
A1ANG SMILES           ACDLabs              12.01 "Fc1ccc(cc1)CC1CCCNC1"                                                                       
A1ANG InChI            InChI                1.06  "InChI=1S/C12H16FN/c13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11/h3-6,11,14H,1-2,7-9H2/t11-/m1/s1" 
A1ANG InChIKey         InChI                1.06  WATWKPHWUDHKGA-LLVKDONJSA-N                                                                  
A1ANG SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(C[C@@H]2CCCNC2)cc1"                                                                  
A1ANG SMILES           CACTVS               3.385 "Fc1ccc(C[CH]2CCCNC2)cc1"                                                                    
A1ANG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H]2CCCNC2)F"                                                                  
A1ANG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2CCCNC2)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 
A1ANG "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-[(4-fluorophenyl)methyl]piperidine"    
A1ANG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-[(4-fluorophenyl)methyl]piperidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANG "Create component" 2024-04-15 RCSB 
A1ANG "Initial release"  2024-04-24 RCSB 
# 
