data_A1L11
# 
_chem_comp.id                                    A1L11 
_chem_comp.name                                  Pimavanserin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-24 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        427.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L11 
_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        8ZMG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L11 C1   C1  C 0 1 N N N N N N -18.487 11.586 33.186 -1.965 1.513  0.791  C1   A1L11 1  
A1L11 C2   C2  C 0 1 N N N N N N -20.558 12.805 33.734 -3.993 0.218  1.596  C2   A1L11 2  
A1L11 C3   C3  C 0 1 N N N N N N -17.455 12.702 33.190 -1.262 1.271  -0.547 C3   A1L11 3  
A1L11 C4   C4  C 0 1 N N N N N N -19.122 11.562 31.802 -0.940 2.003  1.817  C4   A1L11 4  
A1L11 C5   C5  C 0 1 N N N N N N -18.037 11.232 30.781 -0.270 3.276  1.293  C5   A1L11 5  
A1L11 C6   C6  C 0 1 N N N N N N -16.368 12.345 32.185 -0.583 2.565  -1.003 C6   A1L11 6  
A1L11 N1   N1  N 0 1 N N N N N N -19.941 12.038 36.438 -0.482 -0.781 1.168  N1   A1L11 7  
A1L11 N2   N2  N 0 1 N N N N N N -16.935 12.212 30.832 0.389  2.992  0.012  N2   A1L11 8  
A1L11 O1   O1  O 0 1 N N N N N N -17.679 16.277 40.473 5.717  -0.721 0.196  O1   A1L11 9  
A1L11 C7   C7  C 0 1 Y N N N N N -21.899 12.205 34.100 -4.787 -0.154 0.370  C7   A1L11 10 
A1L11 C8   C8  C 0 1 N N N N N N -19.607 11.687 37.800 0.324  -2.004 1.195  C8   A1L11 11 
A1L11 C9   C9  C 0 1 Y N N N N N -18.145 15.164 39.826 4.416  -1.031 0.437  C9   A1L11 12 
A1L11 C10  C10 C 0 1 Y N N N N N -24.364 11.108 34.791 -6.243 -0.838 -1.879 C10  A1L11 13 
A1L11 C11  C11 C 0 1 Y N N N N N -19.093 12.913 38.512 1.767  -1.661 0.928  C11  A1L11 14 
A1L11 C12  C12 C 0 1 N N N N N N -17.092 16.180 41.768 6.143  -0.729 -1.168 C12  A1L11 15 
A1L11 C13  C13 C 0 1 Y N N N N N -22.670 12.789 35.101 -5.047 -1.484 0.093  C13  A1L11 16 
A1L11 C14  C14 C 0 1 Y N N N N N -22.363 11.067 33.447 -5.259 0.834  -0.473 C14  A1L11 17 
A1L11 C15  C15 C 0 1 Y N N N N N -17.290 14.100 39.570 3.934  -1.042 1.738  C15  A1L11 18 
A1L11 N    N3  N 0 1 N N N N N N -19.478 11.940 34.199 -2.568 0.263  1.260  N    A1L11 19 
A1L11 C    C16 C 0 1 N N N N N N -19.299 11.466 35.428 -1.811 -0.846 1.383  C    A1L11 20 
A1L11 O    O2  O 0 1 N N N N N N -18.537 10.535 35.629 -2.327 -1.903 1.688  O    A1L11 21 
A1L11 C16  C17 C 0 1 Y N N N N N -19.474 15.105 39.422 3.566  -1.331 -0.618 C16  A1L11 22 
A1L11 C17  C18 C 0 1 Y N N N N N -23.595 10.522 33.790 -5.987 0.494  -1.597 C17  A1L11 23 
A1L11 C18  C19 C 0 1 Y N N N N N -23.901 12.243 35.446 -5.774 -1.826 -1.031 C18  A1L11 24 
A1L11 C19  C20 C 0 1 Y N N N N N -17.763 12.972 38.911 2.610  -1.357 1.980  C19  A1L11 25 
A1L11 C20  C21 C 0 1 Y N N N N N -19.949 13.979 38.762 2.243  -1.645 -0.370 C20  A1L11 26 
A1L11 C21  C22 C 0 1 N N N N N N -15.856 11.764 29.940 1.159  4.154  -0.453 C21  A1L11 27 
A1L11 C22  C23 C 0 1 N N N N N N -18.162 15.852 42.803 7.626  -0.359 -1.240 C22  A1L11 28 
A1L11 C23  C24 C 0 1 N N N N N N -19.374 16.763 42.653 8.114  -0.489 -2.684 C23  A1L11 29 
A1L11 C24  C25 C 0 1 N N N N N N -17.586 15.951 44.209 7.815  1.083  -0.765 C24  A1L11 30 
A1L11 F    F1  F 0 1 N N N N N N -25.555 10.577 35.124 -6.955 -1.171 -2.978 F    A1L11 31 
A1L11 H1   H1  H 0 1 N N N N N N -18.012 10.619 33.409 -2.742 2.267  0.663  H1   A1L11 32 
A1L11 H22  H2  H 0 1 N N N N N N -20.493 12.912 32.641 -4.314 1.196  1.953  H22  A1L11 33 
A1L11 H21  H3  H 0 1 N N N N N N -20.461 13.794 34.206 -4.159 -0.525 2.376  H21  A1L11 34 
A1L11 H32  H4  H 0 1 N N N N N N -17.931 13.651 32.903 -0.512 0.489  -0.428 H32  A1L11 35 
A1L11 H31  H5  H 0 1 N N N N N N -17.017 12.801 34.194 -1.994 0.962  -1.293 H31  A1L11 36 
A1L11 H42  H6  H 0 1 N N N N N N -19.910 10.795 31.768 -1.442 2.218  2.760  H42  A1L11 37 
A1L11 H41  H7  H 0 1 N N N N N N -19.558 12.546 31.576 -0.185 1.233  1.973  H41  A1L11 38 
A1L11 H52  H8  H 0 1 N N N N N N -17.636 10.231 30.996 -1.024 4.050  1.150  H52  A1L11 39 
A1L11 H51  H9  H 0 1 N N N N N N -18.478 11.242 29.774 0.471  3.620  2.014  H51  A1L11 40 
A1L11 H61  H10 H 0 1 N N N N N N -15.605 13.138 32.181 -0.069 2.392  -1.948 H61  A1L11 41 
A1L11 H62  H11 H 0 1 N N N N N N -15.904 11.391 32.478 -1.335 3.342  -1.135 H62  A1L11 42 
A1L11 HN1  H12 H 0 1 N N N N N N -20.657 12.713 36.257 -0.060 0.074  0.996  HN1  A1L11 43 
A1L11 H81  H14 H 0 1 N N N N N N -20.504 11.311 38.314 0.238  -2.475 2.175  H81  A1L11 44 
A1L11 H82  H15 H 0 1 N N N N N N -18.830 10.908 37.800 -0.034 -2.692 0.429  H82  A1L11 45 
A1L11 H122 H16 H 0 0 N N N N N N -16.332 15.384 41.765 5.997  -1.724 -1.588 H122 A1L11 46 
A1L11 H121 H17 H 0 0 N N N N N N -16.618 17.139 42.026 5.560  -0.005 -1.735 H121 A1L11 47 
A1L11 H13  H18 H 0 1 N N N N N N -22.310 13.670 35.612 -4.681 -2.255 0.755  H13  A1L11 48 
A1L11 H14  H19 H 0 1 N N N N N N -21.766 10.607 32.674 -5.059 1.872  -0.253 H14  A1L11 49 
A1L11 H15  H20 H 0 1 N N N N N N -16.258 14.149 39.883 4.592  -0.806 2.561  H15  A1L11 50 
A1L11 H16  H21 H 0 1 N N N N N N -20.137 15.934 39.621 3.938  -1.319 -1.631 H16  A1L11 51 
A1L11 H17  H22 H 0 1 N N N N N N -23.956 9.642  33.279 -6.352 1.266  -2.258 H17  A1L11 52 
A1L11 H18  H23 H 0 1 N N N N N N -24.497 12.700 36.222 -5.973 -2.865 -1.250 H18  A1L11 53 
A1L11 H19  H24 H 0 1 N N N N N N -17.100 12.144 38.710 2.236  -1.370 2.993  H19  A1L11 54 
A1L11 H20  H25 H 0 1 N N N N N N -20.980 13.932 38.444 1.583  -1.883 -1.190 H20  A1L11 55 
A1L11 H212 H26 H 0 0 N N N N N N -15.029 12.489 29.971 1.922  4.403  0.285  H212 A1L11 56 
A1L11 H211 H27 H 0 0 N N N N N N -15.493 10.779 30.270 1.637  3.916  -1.403 H211 A1L11 57 
A1L11 H213 H28 H 0 0 N N N N N N -16.238 11.688 28.911 0.490  5.003  -0.585 H213 A1L11 58 
A1L11 H220 H29 H 0 0 N N N N N N -18.490 14.815 42.639 8.200  -1.030 -0.601 H220 A1L11 59 
A1L11 H232 H30 H 0 0 N N N N N N -20.126 16.502 43.412 7.540  0.183  -3.323 H232 A1L11 60 
A1L11 H231 H31 H 0 0 N N N N N N -19.065 17.810 42.789 9.170  -0.225 -2.736 H231 A1L11 61 
A1L11 H233 H32 H 0 0 N N N N N N -19.806 16.635 41.650 7.979  -1.516 -3.023 H233 A1L11 62 
A1L11 H242 H33 H 0 0 N N N N N N -18.369 15.712 44.944 7.241  1.754  -1.404 H242 A1L11 63 
A1L11 H243 H34 H 0 0 N N N N N N -16.754 15.240 44.315 7.468  1.176  0.264  H243 A1L11 64 
A1L11 H241 H35 H 0 0 N N N N N N -17.219 16.973 44.384 8.872  1.347  -0.817 H241 A1L11 65 
# 
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 
A1L11 F   C10  SING N N 1  
A1L11 C10 C18  DOUB Y N 2  
A1L11 C10 C17  SING Y N 3  
A1L11 C18 C13  SING Y N 4  
A1L11 C13 C7   DOUB Y N 5  
A1L11 C17 C14  DOUB Y N 6  
A1L11 C14 C7   SING Y N 7  
A1L11 C7  C2   SING N N 8  
A1L11 C2  N    SING N N 9  
A1L11 N   C1   SING N N 10 
A1L11 N   C    SING N N 11 
A1L11 C1  C4   SING N N 12 
A1L11 C1  C3   SING N N 13 
A1L11 C4  C5   SING N N 14 
A1L11 C5  N2   SING N N 15 
A1L11 C3  C6   SING N N 16 
A1L11 C6  N2   SING N N 17 
A1L11 N2  C21  SING N N 18 
A1L11 C   O    DOUB N N 19 
A1L11 C   N1   SING N N 20 
A1L11 N1  C8   SING N N 21 
A1L11 C8  C11  SING N N 22 
A1L11 C11 C19  SING Y N 23 
A1L11 C11 C20  DOUB Y N 24 
A1L11 C19 C15  DOUB Y N 25 
A1L11 C15 C9   SING Y N 26 
A1L11 C20 C16  SING Y N 27 
A1L11 C16 C9   DOUB Y N 28 
A1L11 C9  O1   SING N N 29 
A1L11 O1  C12  SING N N 30 
A1L11 C12 C22  SING N N 31 
A1L11 C22 C24  SING N N 32 
A1L11 C22 C23  SING N N 33 
A1L11 C1  H1   SING N N 34 
A1L11 C2  H22  SING N N 35 
A1L11 C2  H21  SING N N 36 
A1L11 C3  H32  SING N N 37 
A1L11 C3  H31  SING N N 38 
A1L11 C4  H42  SING N N 39 
A1L11 C4  H41  SING N N 40 
A1L11 C5  H52  SING N N 41 
A1L11 C5  H51  SING N N 42 
A1L11 C6  H61  SING N N 43 
A1L11 C6  H62  SING N N 44 
A1L11 N1  HN1  SING N N 45 
A1L11 C8  H81  SING N N 46 
A1L11 C8  H82  SING N N 47 
A1L11 C12 H122 SING N N 48 
A1L11 C12 H121 SING N N 49 
A1L11 C13 H13  SING N N 50 
A1L11 C14 H14  SING N N 51 
A1L11 C15 H15  SING N N 52 
A1L11 C16 H16  SING N N 53 
A1L11 C17 H17  SING N N 54 
A1L11 C18 H18  SING N N 55 
A1L11 C19 H19  SING N N 56 
A1L11 C20 H20  SING N N 57 
A1L11 C21 H212 SING N N 58 
A1L11 C21 H211 SING N N 59 
A1L11 C21 H213 SING N N 60 
A1L11 C22 H220 SING N N 61 
A1L11 C23 H232 SING N N 62 
A1L11 C23 H231 SING N N 63 
A1L11 C23 H233 SING N N 64 
A1L11 C24 H242 SING N N 65 
A1L11 C24 H243 SING N N 66 
A1L11 C24 H241 SING N N 67 
# 
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 
A1L11 InChI            InChI                1.06  "InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)" 
A1L11 InChIKey         InChI                1.06  RKEWSXXUOLRFBX-UHFFFAOYSA-N                                                                                                                               
A1L11 SMILES_CANONICAL CACTVS               3.385 "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1"                                                                                                      
A1L11 SMILES           CACTVS               3.385 "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C3CCN(C)CC3)cc1"                                                                                                      
A1L11 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC3)C"                                                                                                      
A1L11 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)COc1ccc(cc1)CNC(=O)N(Cc2ccc(cc2)F)C3CCN(CC3)C"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L11 
_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-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L11 "Create component" 2024-05-24 PDBJ 
A1L11 "Initial release"  2024-08-28 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L11 
_pdbx_chem_comp_synonyms.name         "1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
