data_A1AQG
# 
_chem_comp.id                                    A1AQG 
_chem_comp.name                                  "(2-fluorophenyl)(piperazin-1-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 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                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        208.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQG 
_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        7H8G 
_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 
A1AQG N1  N1  N 0 1 N N N N N N 18.448 3.376  15.835 3.595  0.914  -0.673 N1  A1AQG 1  
A1AQG C4  C1  C 0 1 Y N N N N N 14.997 -0.505 18.765 -1.430 1.119  0.964  C4  A1AQG 2  
A1AQG C5  C2  C 0 1 Y N N N N N 15.898 -0.591 17.700 -1.128 -0.108 0.369  C5  A1AQG 3  
A1AQG C6  C3  C 0 1 N N N N N N 15.743 0.366  16.551 0.147  -0.787 0.674  C6  A1AQG 4  
A1AQG C7  C4  C 0 1 N N N N N N 16.682 1.989  14.991 1.333  1.302  0.180  C7  A1AQG 5  
A1AQG C8  C5  C 0 1 N N N N N N 17.061 3.388  15.398 2.285  1.489  -1.006 C8  A1AQG 6  
A1AQG C10 C6  C 0 1 N N N N N N 18.147 1.134  16.758 2.598  -0.805 0.757  C10 A1AQG 7  
A1AQG N   N2  N 0 1 N N N N N N 16.804 1.109  16.158 1.312  -0.123 0.543  N   A1AQG 8  
A1AQG C   C7  C 0 1 Y N N N N N 16.790 -1.652 17.715 -2.040 -0.690 -0.518 C   A1AQG 9  
A1AQG O   O1  O 0 1 N N N N N N 14.660 0.444  16.002 0.145  -1.945 1.044  O   A1AQG 10 
A1AQG C1  C8  C 0 1 Y N N N N N 16.807 -2.608 18.702 -3.232 -0.046 -0.798 C1  A1AQG 11 
A1AQG C2  C9  C 0 1 Y N N N N N 15.892 -2.507 19.734 -3.522 1.167  -0.203 C2  A1AQG 12 
A1AQG C3  C10 C 0 1 Y N N N N N 14.996 -1.462 19.768 -2.625 1.745  0.679  C3  A1AQG 13 
A1AQG C9  C11 C 0 1 N N N N N N 18.585 2.552  17.038 3.500  -0.535 -0.451 C9  A1AQG 14 
A1AQG F   F1  F 0 1 N N N N N N 17.676 -1.768 16.708 -1.757 -1.876 -1.099 F   A1AQG 15 
A1AQG H13 H1  H 0 1 N N N N N N 19.021 2.999  15.108 4.275  1.126  -1.388 H13 A1AQG 16 
A1AQG H3  H3  H 0 1 N N N N N N 14.295 0.315  18.807 -0.731 1.574  1.650  H3  A1AQG 17 
A1AQG H4  H4  H 0 1 N N N N N N 17.355 1.641  14.193 1.684  1.890  1.028  H4  A1AQG 18 
A1AQG H5  H5  H 0 1 N N N N N N 15.644 1.978  14.626 0.330  1.626  -0.100 H5  A1AQG 19 
A1AQG H7  H6  H 0 1 N N N N N N 16.947 4.069  14.541 2.397  2.552  -1.217 H7  A1AQG 20 
A1AQG H6  H7  H 0 1 N N N N N N 16.414 3.724  16.222 1.878  0.985  -1.882 H6  A1AQG 21 
A1AQG H12 H8  H 0 1 N N N N N N 18.861 0.667  16.063 3.070  -0.420 1.661  H12 A1AQG 22 
A1AQG H11 H9  H 0 1 N N N N N N 18.131 0.569  17.702 2.431  -1.878 0.861  H11 A1AQG 23 
A1AQG H   H10 H 0 1 N N N N N N 17.519 -3.420 18.672 -3.938 -0.493 -1.482 H   A1AQG 24 
A1AQG H1  H11 H 0 1 N N N N N N 15.880 -3.251 20.517 -4.454 1.665  -0.425 H1  A1AQG 25 
A1AQG H2  H12 H 0 1 N N N N N N 14.289 -1.387 20.581 -2.858 2.694  1.140  H2  A1AQG 26 
A1AQG H9  H13 H 0 1 N N N N N N 19.637 2.550  17.358 3.076  -1.012 -1.336 H9  A1AQG 27 
A1AQG H10 H14 H 0 1 N N N N N N 17.959 2.973  17.839 4.494  -0.940 -0.261 H10 A1AQG 28 
# 
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 
A1AQG F   C   SING N N 1  
A1AQG C   C1  SING Y N 2  
A1AQG C1  C2  DOUB Y N 3  
A1AQG C2  C3  SING Y N 4  
A1AQG C3  C4  DOUB Y N 5  
A1AQG C4  C5  SING Y N 6  
A1AQG C   C5  DOUB Y N 7  
A1AQG C5  C6  SING N N 8  
A1AQG C6  O   DOUB N N 9  
A1AQG N   C6  SING N N 10 
A1AQG N   C7  SING N N 11 
A1AQG C7  C8  SING N N 12 
A1AQG C8  N1  SING N N 13 
A1AQG N1  C9  SING N N 14 
A1AQG C9  C10 SING N N 15 
A1AQG C10 N   SING N N 16 
A1AQG N1  H13 SING N N 17 
A1AQG C4  H3  SING N N 18 
A1AQG C7  H4  SING N N 19 
A1AQG C7  H5  SING N N 20 
A1AQG C8  H7  SING N N 21 
A1AQG C8  H6  SING N N 22 
A1AQG C10 H12 SING N N 23 
A1AQG C10 H11 SING N N 24 
A1AQG C1  H   SING N N 25 
A1AQG C2  H1  SING N N 26 
A1AQG C3  H2  SING N N 27 
A1AQG C9  H9  SING N N 28 
A1AQG C9  H10 SING N N 29 
# 
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 
A1AQG SMILES           ACDLabs              12.01 "O=C(c1ccccc1F)N1CCNCC1"                                                        
A1AQG InChI            InChI                1.06  "InChI=1S/C11H13FN2O/c12-10-4-2-1-3-9(10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2" 
A1AQG InChIKey         InChI                1.06  YUOYYPWFXYRVHK-UHFFFAOYSA-N                                                     
A1AQG SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1C(=O)N2CCNCC2"                                                        
A1AQG SMILES           CACTVS               3.385 "Fc1ccccc1C(=O)N2CCNCC2"                                                        
A1AQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N2CCNCC2)F"                                                    
A1AQG SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N2CCNCC2)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 
A1AQG "SYSTEMATIC NAME" ACDLabs              12.01 "(2-fluorophenyl)(piperazin-1-yl)methanone" 
A1AQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2-fluorophenyl)-piperazin-1-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQG "Create component" 2024-04-29 RCSB 
A1AQG "Initial release"  2024-05-29 RCSB 
# 
