data_A1L60
# 
_chem_comp.id                                    A1L60 
_chem_comp.name                                  Penfluridol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H27 Cl F5 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DB13791 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-11-12 
_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                        523.965 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L60 
_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        9L3C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L60 N1  N1  N  0 1 N N N N N N 27.688 31.162 -13.845 -0.180 -2.625 0.592  N1  A1L60 1  
A1L60 C4  C1  C  0 1 N N N N N N 26.373 30.728 -14.337 0.481  -2.536 -0.716 C4  A1L60 2  
A1L60 C5  C2  C  0 1 N N N N N N 27.963 30.449 -12.592 0.774  -2.999 1.645  C5  A1L60 3  
A1L60 C6  C3  C  0 1 N N N N N N 28.719 30.926 -14.849 -0.864 -1.368 0.924  C6  A1L60 4  
A1L60 C7  C4  C  0 1 Y N N N N N 24.702 32.023 -11.204 3.606  -0.690 0.504  C7  A1L60 5  
A1L60 C8  C5  C  0 1 N N N N N N 28.340 29.835 -15.840 -2.016 -1.140 -0.057 C8  A1L60 6  
A1L60 C10 C6  C  0 1 N N N N N N 29.560 28.128 -17.087 -3.880 0.397  -0.694 C10 A1L60 7  
A1L60 C13 C7  C  0 1 Y N N N N N 23.254 33.595 -10.068 5.695  0.255  -0.188 C13 A1L60 8  
A1L60 C15 C8  C  0 1 Y N N N N N 28.704 26.912 -17.399 -4.504 1.743  -0.432 C15 A1L60 9  
A1L60 C17 C9  C  0 1 Y N N N N N 22.625 32.472 -9.447  5.488  1.331  0.658  C17 A1L60 10 
A1L60 C20 C10 C  0 1 Y N N N N N 28.344 26.797 -18.730 -4.907 2.080  0.847  C20 A1L60 11 
A1L60 C21 C11 C  0 1 Y N N N N N 31.754 26.747 -17.088 -5.359 -1.407 -1.601 C21 A1L60 12 
A1L60 C22 C12 C  0 1 Y N N N N N 28.244 25.952 -16.512 -4.668 2.642  -1.469 C22 A1L60 13 
A1L60 C24 C13 C  0 1 Y N N N N N 27.568 25.746 -19.176 -5.480 3.315  1.088  C24 A1L60 14 
A1L60 C26 C14 C  0 1 Y N N N N N 27.462 24.896 -16.951 -5.240 3.877  -1.230 C26 A1L60 15 
A1L60 C28 C15 C  0 1 Y N N N N N 27.153 24.825 -18.277 -5.650 4.214  0.049  C28 A1L60 16 
A1L60 CL1 CL1 CL 0 0 N N N N N N 21.342 32.571 -8.284  6.668  2.600  0.753  CL1 A1L60 17 
A1L60 F1  F1  F  0 1 N N N N N N 22.138 35.256 -8.786  7.001  1.298  -1.874 F1  A1L60 18 
A1L60 F2  F2  F  0 1 N N N N N N 23.924 35.875 -9.699  8.067  0.179  -0.191 F2  A1L60 19 
A1L60 F3  F3  F  0 1 N N N N N N 22.328 35.681 -10.938 6.928  -0.984 -1.793 F3  A1L60 20 
A1L60 F4  F4  F  0 1 N N N N N N 34.891 27.433 -18.740 -7.747 -3.628 -0.010 F4  A1L60 21 
A1L60 F5  F5  F  0 1 N N N N N N 26.367 23.812 -18.738 -6.210 5.421  0.283  F5  A1L60 22 
A1L60 O1  O1  O  0 1 N N N N N N 26.615 33.016 -12.221 3.223  -3.022 0.093  O1  A1L60 23 
A1L60 C1  C16 C  0 1 N N N N N N 25.873 31.792 -12.139 2.578  -1.788 0.415  C1  A1L60 24 
A1L60 C2  C17 C  0 1 N N N N N N 25.290 31.270 -13.450 1.556  -1.446 -0.672 C2  A1L60 25 
A1L60 C3  C18 C  0 1 N N N N N N 26.843 30.726 -11.610 1.857  -1.923 1.759  C3  A1L60 26 
A1L60 C9  C19 C  0 1 N N N N N N 29.236 28.661 -15.691 -2.728 0.169  0.288  C9  A1L60 27 
A1L60 C11 C20 C  0 1 Y N N N N N 24.296 33.318 -10.937 4.753  -0.754 -0.265 C11 A1L60 28 
A1L60 C12 C21 C  0 1 Y N N N N N 24.058 30.958 -10.588 3.400  0.384  1.349  C12 A1L60 29 
A1L60 C14 C22 C  0 1 Y N N N N N 31.014 27.869 -17.460 -4.916 -0.682 -0.510 C14 A1L60 30 
A1L60 C16 C23 C  0 1 Y N N N N N 23.022 31.186 -9.709  4.339  1.394  1.427  C16 A1L60 31 
A1L60 C18 C24 C  0 1 N N N N N N 22.881 35.056 -9.856  6.945  0.186  -1.026 C18 A1L60 32 
A1L60 C19 C25 C  0 1 Y N N N N N 31.605 28.809 -18.300 -5.424 -0.945 0.748  C19 A1L60 33 
A1L60 C23 C26 C  0 1 Y N N N N N 32.914 28.666 -18.728 -6.375 -1.934 0.917  C23 A1L60 34 
A1L60 C25 C27 C  0 1 Y N N N N N 33.064 26.588 -17.520 -6.313 -2.393 -1.435 C25 A1L60 35 
A1L60 C27 C28 C  0 1 Y N N N N N 33.602 27.558 -18.327 -6.818 -2.661 -0.174 C27 A1L60 36 
A1L60 H2  H2  H  0 1 N N N N N N 26.226 31.101 -15.361 0.944  -3.493 -0.955 H2  A1L60 37 
A1L60 H3  H3  H  0 1 N N N N N N 26.328 29.629 -14.337 -0.256 -2.288 -1.479 H3  A1L60 38 
A1L60 H4  H4  H  0 1 N N N N N N 28.022 29.368 -12.788 0.249  -3.087 2.596  H4  A1L60 39 
A1L60 H5  H5  H  0 1 N N N N N N 28.917 30.798 -12.171 1.235  -3.954 1.395  H5  A1L60 40 
A1L60 H6  H6  H  0 1 N N N N N N 29.646 30.629 -14.337 -1.257 -1.425 1.939  H6  A1L60 41 
A1L60 H7  H7  H  0 1 N N N N N N 28.890 31.860 -15.404 -0.158 -0.541 0.854  H7  A1L60 42 
A1L60 H8  H8  H  0 1 N N N N N N 28.428 30.229 -16.863 -1.622 -1.084 -1.072 H8  A1L60 43 
A1L60 H9  H9  H  0 1 N N N N N N 27.301 29.523 -15.655 -2.722 -1.968 0.013  H9  A1L60 44 
A1L60 H10 H10 H  0 1 N N N N N N 29.218 28.910 -17.781 -3.499 0.365  -1.714 H10 A1L60 45 
A1L60 H11 H11 H  0 1 N N N N N N 28.677 27.545 -19.434 -4.775 1.379  1.657  H11 A1L60 46 
A1L60 H12 H12 H  0 1 N N N N N N 31.304 25.994 -16.458 -4.961 -1.201 -2.584 H12 A1L60 47 
A1L60 H13 H13 H  0 1 N N N N N N 28.498 26.028 -15.465 -4.348 2.379  -2.467 H13 A1L60 48 
A1L60 H14 H14 H  0 1 N N N N N N 27.299 25.661 -20.218 -5.796 3.578  2.087  H14 A1L60 49 
A1L60 H15 H15 H  0 1 N N N N N N 27.106 24.147 -16.259 -5.368 4.579  -2.041 H15 A1L60 50 
A1L60 H16 H16 H  0 1 N N N N N N 26.933 33.253 -11.358 3.701  -3.008 -0.748 H16 A1L60 51 
A1L60 H17 H17 H  0 1 N N N N N N 24.777 32.093 -13.969 2.057  -1.391 -1.639 H17 A1L60 52 
A1L60 H18 H18 H  0 1 N N N N N N 24.569 30.469 -13.230 1.091  -0.486 -0.447 H18 A1L60 53 
A1L60 H19 H19 H  0 1 N N N N N N 26.286 29.794 -11.433 1.397  -0.971 2.023  H19 A1L60 54 
A1L60 H20 H20 H  0 1 N N N N N N 27.278 31.079 -10.663 2.573  -2.208 2.529  H20 A1L60 55 
A1L60 H21 H21 H  0 1 N N N N N N 28.732 27.880 -15.102 -3.121 0.112  1.303  H21 A1L60 56 
A1L60 H22 H22 H  0 1 N N N N N N 30.164 28.963 -15.183 -2.022 0.996  0.218  H22 A1L60 57 
A1L60 H23 H23 H  0 1 N N N N N N 24.807 34.137 -11.421 4.915  -1.593 -0.926 H23 A1L60 58 
A1L60 H24 H24 H  0 1 N N N N N N 24.371 29.946 -10.799 2.503  0.433  1.950  H24 A1L60 59 
A1L60 H25 H25 H  0 1 N N N N N N 22.525 30.356 -9.229  4.178  2.233  2.088  H25 A1L60 60 
A1L60 H26 H26 H  0 1 N N N N N N 31.032 29.665 -18.624 -5.078 -0.378 1.599  H26 A1L60 61 
A1L60 H27 H27 H  0 1 N N N N N N 33.377 29.409 -19.360 -6.768 -2.142 1.901  H27 A1L60 62 
A1L60 H28 H28 H  0 1 N N N N N N 33.643 25.724 -17.229 -6.661 -2.957 -2.288 H28 A1L60 63 
# 
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 
A1L60 C24 C20 DOUB Y N 1  
A1L60 C24 C28 SING Y N 2  
A1L60 F4  C27 SING N N 3  
A1L60 F5  C28 SING N N 4  
A1L60 C20 C15 SING Y N 5  
A1L60 C23 C27 DOUB Y N 6  
A1L60 C23 C19 SING Y N 7  
A1L60 C27 C25 SING Y N 8  
A1L60 C19 C14 DOUB Y N 9  
A1L60 C28 C26 DOUB Y N 10 
A1L60 C25 C21 DOUB Y N 11 
A1L60 C14 C21 SING Y N 12 
A1L60 C14 C10 SING N N 13 
A1L60 C15 C10 SING N N 14 
A1L60 C15 C22 DOUB Y N 15 
A1L60 C10 C9  SING N N 16 
A1L60 C26 C22 SING Y N 17 
A1L60 C8  C9  SING N N 18 
A1L60 C8  C6  SING N N 19 
A1L60 C6  N1  SING N N 20 
A1L60 C4  N1  SING N N 21 
A1L60 C4  C2  SING N N 22 
A1L60 N1  C5  SING N N 23 
A1L60 C2  C1  SING N N 24 
A1L60 C5  C3  SING N N 25 
A1L60 O1  C1  SING N N 26 
A1L60 C1  C3  SING N N 27 
A1L60 C1  C7  SING N N 28 
A1L60 C7  C11 DOUB Y N 29 
A1L60 C7  C12 SING Y N 30 
A1L60 F3  C18 SING N N 31 
A1L60 C11 C13 SING Y N 32 
A1L60 C12 C16 DOUB Y N 33 
A1L60 C13 C18 SING N N 34 
A1L60 C13 C17 DOUB Y N 35 
A1L60 C18 F2  SING N N 36 
A1L60 C18 F1  SING N N 37 
A1L60 C16 C17 SING Y N 38 
A1L60 C17 CL1 SING N N 39 
A1L60 C4  H2  SING N N 40 
A1L60 C4  H3  SING N N 41 
A1L60 C5  H4  SING N N 42 
A1L60 C5  H5  SING N N 43 
A1L60 C6  H6  SING N N 44 
A1L60 C6  H7  SING N N 45 
A1L60 C8  H8  SING N N 46 
A1L60 C8  H9  SING N N 47 
A1L60 C10 H10 SING N N 48 
A1L60 C20 H11 SING N N 49 
A1L60 C21 H12 SING N N 50 
A1L60 C22 H13 SING N N 51 
A1L60 C24 H14 SING N N 52 
A1L60 C26 H15 SING N N 53 
A1L60 O1  H16 SING N N 54 
A1L60 C2  H17 SING N N 55 
A1L60 C2  H18 SING N N 56 
A1L60 C3  H19 SING N N 57 
A1L60 C3  H20 SING N N 58 
A1L60 C9  H21 SING N N 59 
A1L60 C9  H22 SING N N 60 
A1L60 C11 H23 SING N N 61 
A1L60 C12 H24 SING N N 62 
A1L60 C16 H25 SING N N 63 
A1L60 C19 H26 SING N N 64 
A1L60 C23 H27 SING N N 65 
A1L60 C25 H28 SING N N 66 
# 
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 
A1L60 InChI            InChI                1.06  "InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2" 
A1L60 InChIKey         InChI                1.06  MDLAAYDRRZXJIF-UHFFFAOYSA-N                                                                                                                                         
A1L60 SMILES_CANONICAL CACTVS               3.385 "OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F"                                                                                                   
A1L60 SMILES           CACTVS               3.385 "OC1(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)c4ccc(Cl)c(c4)C(F)(F)F"                                                                                                   
A1L60 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(CCCN2CCC(CC2)(c3ccc(c(c3)C(F)(F)F)Cl)O)c4ccc(cc4)F)F"                                                                                                   
A1L60 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(CCCN2CCC(CC2)(c3ccc(c(c3)C(F)(F)F)Cl)O)c4ccc(cc4)F)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1L60 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloranyl-3-(trifluoromethyl)phenyl]piperidin-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L60 "Create component"  2024-12-19 PDBJ 
A1L60 "Initial release"   2025-04-30 RCSB 
A1L60 "Modify descriptor" 2025-11-12 PDBJ 
A1L60 "Modify synonyms"   2025-11-12 PDBJ 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L60 
_pdbx_chem_comp_synonyms.name         DB13791 
_pdbx_chem_comp_synonyms.provenance   DRUGBANK 
_pdbx_chem_comp_synonyms.type         ? 
# 
