data_A1AJ8
# 
_chem_comp.id                                    A1AJ8 
_chem_comp.name                                  "(3-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                     2024-04-03 
_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                        208.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ8 
_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        7H2M 
_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 
A1AJ8 N1  N1  N 0 1 N N N N N N -27.766 -6.603 -0.590 3.845  0.882  0.651  N1  A1AJ8 1  
A1AJ8 C4  C1  C 0 1 Y N N N N N -25.060 -6.212 -4.551 -0.905 -0.254 -0.366 C4  A1AJ8 2  
A1AJ8 C5  C2  C 0 1 Y N N N N N -25.672 -7.279 -5.202 -1.961 -0.799 0.365  C5  A1AJ8 3  
A1AJ8 C6  C3  C 0 1 N N N N N N -25.809 -5.239 -3.685 0.387  -0.969 -0.449 C6  A1AJ8 4  
A1AJ8 C7  C4  C 0 1 N N N N N N -25.523 -6.743 -1.695 2.834  -0.954 -0.614 C7  A1AJ8 5  
A1AJ8 C8  C5  C 0 1 N N N N N N -26.364 -7.092 -0.484 3.770  -0.580 0.540  C8  A1AJ8 6  
A1AJ8 C10 C6  C 0 1 N N N N N N -26.628 -4.548 -1.476 1.549  1.169  -0.151 C10 A1AJ8 7  
A1AJ8 O   O1  O 0 1 N N N N N N -26.236 -4.209 -4.182 0.405  -2.180 -0.556 O   A1AJ8 8  
A1AJ8 C3  C7  C 0 1 Y N N N N N -23.723 -5.932 -4.823 -1.074 0.966  -1.022 C3  A1AJ8 9  
A1AJ8 C2  C8  C 0 1 Y N N N N N -23.018 -6.672 -5.762 -2.280 1.630  -0.941 C2  A1AJ8 10 
A1AJ8 C1  C9  C 0 1 Y N N N N N -23.627 -7.717 -6.428 -3.323 1.088  -0.211 C1  A1AJ8 11 
A1AJ8 C   C10 C 0 1 Y N N N N N -24.934 -7.993 -6.124 -3.165 -0.125 0.439  C   A1AJ8 12 
A1AJ8 F   F1  F 0 1 N N N N N N -25.549 -8.995 -6.797 -4.188 -0.648 1.150  F   A1AJ8 13 
A1AJ8 N   N2  N 0 1 N N N N N N -25.959 -5.508 -2.364 1.543  -0.279 -0.407 N   A1AJ8 14 
A1AJ8 C9  C11 C 0 1 N N N N N N -27.881 -5.140 -0.872 2.536  1.459  0.985  C9  A1AJ8 15 
A1AJ8 H8  H1  H 0 1 N N N N N N -28.218 -7.102 -1.329 4.544  1.158  1.325  H8  A1AJ8 16 
A1AJ8 H3  H3  H 0 1 N N N N N N -26.698 -7.542 -4.991 -1.838 -1.746 0.871  H3  A1AJ8 17 
A1AJ8 H4  H4  H 0 1 N N N N N N -25.585 -7.572 -2.415 3.269  -0.628 -1.559 H4  A1AJ8 18 
A1AJ8 H5  H5  H 0 1 N N N N N N -24.479 -6.616 -1.372 2.687  -2.034 -0.632 H5  A1AJ8 19 
A1AJ8 H6  H6  H 0 1 N N N N N N -26.382 -8.186 -0.373 4.764  -0.982 0.346  H6  A1AJ8 20 
A1AJ8 H7  H7  H 0 1 N N N N N N -25.901 -6.641 0.406  3.384  -0.997 1.470  H7  A1AJ8 21 
A1AJ8 H11 H8  H 0 1 N N N N N N -26.898 -3.652 -2.055 1.861  1.699  -1.051 H11 A1AJ8 22 
A1AJ8 H12 H9  H 0 1 N N N N N N -25.938 -4.267 -0.667 0.549  1.494  0.137  H12 A1AJ8 23 
A1AJ8 H2  H10 H 0 1 N N N N N N -23.229 -5.129 -4.297 -0.260 1.391  -1.592 H2  A1AJ8 24 
A1AJ8 H1  H11 H 0 1 N N N N N N -21.987 -6.429 -5.973 -2.411 2.574  -1.448 H1  A1AJ8 25 
A1AJ8 H   H12 H 0 1 N N N N N N -23.091 -8.298 -7.164 -4.266 1.612  -0.150 H   A1AJ8 26 
A1AJ8 H9  H13 H 0 1 N N N N N N -28.714 -4.984 -1.573 2.167  1.015  1.909  H9  A1AJ8 27 
A1AJ8 H10 H14 H 0 1 N N N N N N -28.094 -4.618 0.073  2.635  2.537  1.114  H10 A1AJ8 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 
A1AJ8 F   C   SING N N 1  
A1AJ8 C   C1  DOUB Y N 2  
A1AJ8 C1  C2  SING Y N 3  
A1AJ8 C2  C3  DOUB Y N 4  
A1AJ8 C3  C4  SING Y N 5  
A1AJ8 C5  C4  DOUB Y N 6  
A1AJ8 C   C5  SING Y N 7  
A1AJ8 C4  C6  SING N N 8  
A1AJ8 C6  O   DOUB N N 9  
A1AJ8 N   C6  SING N N 10 
A1AJ8 N   C7  SING N N 11 
A1AJ8 C7  C8  SING N N 12 
A1AJ8 C8  N1  SING N N 13 
A1AJ8 N1  C9  SING N N 14 
A1AJ8 C9  C10 SING N N 15 
A1AJ8 C10 N   SING N N 16 
A1AJ8 N1  H8  SING N N 17 
A1AJ8 C5  H3  SING N N 18 
A1AJ8 C7  H4  SING N N 19 
A1AJ8 C7  H5  SING N N 20 
A1AJ8 C8  H6  SING N N 21 
A1AJ8 C8  H7  SING N N 22 
A1AJ8 C10 H11 SING N N 23 
A1AJ8 C10 H12 SING N N 24 
A1AJ8 C3  H2  SING N N 25 
A1AJ8 C2  H1  SING N N 26 
A1AJ8 C1  H   SING N N 27 
A1AJ8 C9  H9  SING N N 28 
A1AJ8 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 
A1AJ8 SMILES           ACDLabs              12.01 "O=C(c1cccc(F)c1)N1CCNCC1"                                                        
A1AJ8 InChI            InChI                1.06  "InChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2" 
A1AJ8 InChIKey         InChI                1.06  KXFXHXPKGLLUGX-UHFFFAOYSA-N                                                       
A1AJ8 SMILES_CANONICAL CACTVS               3.385 "Fc1cccc(c1)C(=O)N2CCNCC2"                                                        
A1AJ8 SMILES           CACTVS               3.385 "Fc1cccc(c1)C(=O)N2CCNCC2"                                                        
A1AJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)C(=O)N2CCNCC2"                                                      
A1AJ8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)C(=O)N2CCNCC2"                                                      
# 
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 
A1AJ8 "SYSTEMATIC NAME" ACDLabs              12.01 "(3-fluorophenyl)(piperazin-1-yl)methanone" 
A1AJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-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 
A1AJ8 "Create component" 2024-04-03 RCSB 
A1AJ8 "Initial release"  2024-05-08 RCSB 
# 
