data_A1CBL
# 
_chem_comp.id                                    A1CBL 
_chem_comp.name                                  "1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 F N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        236.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBL 
_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        9OIO 
_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 
A1CBL C2   C1  C 0 1 Y N N N N N -8.323 -32.080 -1.427 -2.744 0.887  0.335  C2   A1CBL 1  
A1CBL C3   C2  C 0 1 Y N N N N N -8.207 -32.225 -2.787 -3.824 0.568  1.141  C3   A1CBL 2  
A1CBL C4   C3  C 0 1 Y N N N N N -7.236 -33.080 -3.276 -4.442 -0.662 1.012  C4   A1CBL 3  
A1CBL C5   C4  C 0 1 Y N N N N N -6.413 -33.761 -2.407 -3.982 -1.573 0.080  C5   A1CBL 4  
A1CBL C6   C5  C 0 1 Y N N N N N -6.554 -33.593 -1.040 -2.904 -1.255 -0.725 C6   A1CBL 5  
A1CBL C7   C6  C 0 1 Y N N N N N -7.523 -32.739 -0.520 -2.285 -0.027 -0.599 C7   A1CBL 6  
A1CBL C8   C7  C 0 1 N N N N N N -7.652 -32.538 0.966  -1.110 0.319  -1.477 C8   A1CBL 7  
A1CBL C10  C8  C 0 1 N N N N N N -6.260 -32.582 3.015  0.476  -1.153 -0.389 C10  A1CBL 8  
A1CBL C11  C9  C 0 1 N N N N N N -6.258 -33.554 4.185  1.724  -1.186 0.496  C11  A1CBL 9  
A1CBL C13  C10 C 0 1 N N N N N N -7.685 -35.138 5.502  4.068  -0.584 0.591  C13  A1CBL 10 
A1CBL C14  C11 C 0 1 N N N N N N -8.641 -34.703 6.598  5.221  0.020  -0.213 C14  A1CBL 11 
A1CBL C15  C12 C 0 1 N N N N N N -8.050 -36.511 4.966  3.893  0.195  1.895  C15  A1CBL 12 
A1CBL C16  C13 C 0 1 N N N N N N -8.217 -34.560 3.129  2.482  0.888  -0.497 C16  A1CBL 13 
A1CBL C17  C14 C 0 1 N N N N N N -7.122 -34.677 2.087  1.234  0.920  -1.382 C17  A1CBL 14 
A1CBL F1   F1  F 0 1 N N N N N N -9.280 -31.263 -0.946 -2.143 2.091  0.456  F1   A1CBL 15 
A1CBL N12  N1  N 0 1 N N N N N N -7.633 -34.105 4.434  2.830  -0.508 -0.196 N12  A1CBL 16 
A1CBL N9   N2  N 0 1 N N N N N N -6.625 -33.309 1.759  0.128  0.243  -0.691 N9   A1CBL 17 
A1CBL H3   H1  H 0 1 N N N N N N -8.858 -31.685 -3.459 -4.183 1.279  1.870  H3   A1CBL 18 
A1CBL H4   H2  H 0 1 N N N N N N -7.123 -33.214 -4.342 -5.284 -0.911 1.641  H4   A1CBL 19 
A1CBL H5   H3  H 0 1 N N N N N N -5.656 -34.428 -2.793 -4.465 -2.534 -0.019 H5   A1CBL 20 
A1CBL H6   H4  H 0 1 N N N N N N -5.903 -34.132 -0.367 -2.545 -1.968 -1.453 H6   A1CBL 21 
A1CBL H8B  H5  H 0 1 N N N N N N -7.532 -31.467 1.186  -1.057 -0.385 -2.307 H8B  A1CBL 22 
A1CBL H8A  H6  H 0 1 N N N N N N -8.654 -32.867 1.278  -1.232 1.330  -1.865 H8A  A1CBL 23 
A1CBL H10A H7  H 0 0 N N N N N N -5.259 -32.140 2.904  0.675  -1.687 -1.319 H10A A1CBL 24 
A1CBL H10B H8  H 0 0 N N N N N N -6.994 -31.785 3.203  -0.353 -1.630 0.133  H10B A1CBL 25 
A1CBL H11A H9  H 0 0 N N N N N N -5.573 -34.385 3.960  1.516  -0.675 1.436  H11A A1CBL 26 
A1CBL H11B H10 H 0 0 N N N N N N -5.913 -33.029 5.088  2.001  -2.221 0.696  H11B A1CBL 27 
A1CBL H13  H11 H 0 1 N N N N N N -6.682 -35.213 5.948  4.291  -1.627 0.818  H13  A1CBL 28 
A1CBL H14B H12 H 0 0 N N N N N N -8.674 -35.472 7.384  6.140  -0.037 0.370  H14B A1CBL 29 
A1CBL H14A H13 H 0 0 N N N N N N -8.295 -33.752 7.030  5.346  -0.535 -1.143 H14A A1CBL 30 
A1CBL H14C H14 H 0 0 N N N N N N -9.647 -34.569 6.175  4.998  1.063  -0.440 H14C A1CBL 31 
A1CBL H15B H15 H 0 0 N N N N N N -8.074 -37.234 5.795  3.670  1.238  1.668  H15B A1CBL 32 
A1CBL H15C H16 H 0 0 N N N N N N -9.040 -36.467 4.489  3.071  -0.235 2.468  H15C A1CBL 33 
A1CBL H15A H17 H 0 0 N N N N N N -7.300 -36.827 4.226  4.812  0.139  2.479  H15A A1CBL 34 
A1CBL H16A H18 H 0 0 N N N N N N -8.696 -35.540 3.266  3.312  1.364  -1.020 H16A A1CBL 35 
A1CBL H16B H19 H 0 0 N N N N N N -8.966 -33.829 2.790  2.283  1.422  0.432  H16B A1CBL 36 
A1CBL H17B H20 H 0 0 N N N N N N -6.296 -35.285 2.485  0.958  1.956  -1.583 H17B A1CBL 37 
A1CBL H17A H21 H 0 0 N N N N N N -7.524 -35.152 1.180  1.442  0.410  -2.322 H17A A1CBL 38 
# 
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 
A1CBL F1  C2   SING N N 1  
A1CBL C2  C3   DOUB Y N 2  
A1CBL C3  C4   SING Y N 3  
A1CBL C4  C5   DOUB Y N 4  
A1CBL C5  C6   SING Y N 5  
A1CBL C6  C7   DOUB Y N 6  
A1CBL C7  C8   SING N N 7  
A1CBL C8  N9   SING N N 8  
A1CBL N9  C10  SING N N 9  
A1CBL C10 C11  SING N N 10 
A1CBL C11 N12  SING N N 11 
A1CBL N12 C13  SING N N 12 
A1CBL C13 C14  SING N N 13 
A1CBL C13 C15  SING N N 14 
A1CBL N12 C16  SING N N 15 
A1CBL C16 C17  SING N N 16 
A1CBL C7  C2   SING Y N 17 
A1CBL C17 N9   SING N N 18 
A1CBL C3  H3   SING N N 19 
A1CBL C4  H4   SING N N 20 
A1CBL C5  H5   SING N N 21 
A1CBL C6  H6   SING N N 22 
A1CBL C8  H8B  SING N N 23 
A1CBL C8  H8A  SING N N 24 
A1CBL C10 H10A SING N N 25 
A1CBL C10 H10B SING N N 26 
A1CBL C11 H11A SING N N 27 
A1CBL C11 H11B SING N N 28 
A1CBL C13 H13  SING N N 29 
A1CBL C14 H14B SING N N 30 
A1CBL C14 H14A SING N N 31 
A1CBL C14 H14C SING N N 32 
A1CBL C15 H15B SING N N 33 
A1CBL C15 H15C SING N N 34 
A1CBL C15 H15A SING N N 35 
A1CBL C16 H16A SING N N 36 
A1CBL C16 H16B SING N N 37 
A1CBL C17 H17B SING N N 38 
A1CBL C17 H17A SING N N 39 
# 
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 
A1CBL SMILES           ACDLabs              14.52   "CC(C)N1CCN(Cc2ccccc2F)CC1"                                                                 
A1CBL InChI            InChI                1.06    "InChI=1S/C14H21FN2/c1-12(2)17-9-7-16(8-10-17)11-13-5-3-4-6-14(13)15/h3-6,12H,7-11H2,1-2H3" 
A1CBL InChIKey         InChI                1.06    SPOGRIJAQWZVBH-UHFFFAOYSA-N                                                                 
A1CBL SMILES_CANONICAL CACTVS               3.385   "CC(C)N1CCN(CC1)Cc2ccccc2F"                                                                 
A1CBL SMILES           CACTVS               3.385   "CC(C)N1CCN(CC1)Cc2ccccc2F"                                                                 
A1CBL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)N1CCN(CC1)Cc2ccccc2F"                                                                 
A1CBL SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)N1CCN(CC1)Cc2ccccc2F"                                                                 
# 
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 
A1CBL "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine" 
A1CBL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(2-fluorophenyl)methyl]-4-propan-2-yl-piperazine"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CBL "Create component" 2025-05-07 RCSB 
A1CBL "Initial release"  2025-07-09 RCSB 
# 
