data_A1ICW
# 
_chem_comp.id                                    A1ICW 
_chem_comp.name                                  "3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H38 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-04 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        550.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ICW 
_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        9FIS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ICW N1  N1  N 0 1 N N N N N N -66.360 -1.618 17.549 -4.359  -0.125 0.418  N1  A1ICW 1  
A1ICW N3  N2  N 0 1 N N N N N N -69.920 -2.072 8.838  5.049   -0.047 -0.487 N3  A1ICW 2  
A1ICW C4  C1  C 0 1 N N N N N N -66.531 -0.227 17.106 -3.387  0.732  1.110  C4  A1ICW 3  
A1ICW C5  C2  C 0 1 N N N N N N -66.710 -1.808 18.962 -5.452  0.673  -0.152 C5  A1ICW 4  
A1ICW C6  C3  C 0 1 N N N N N N -66.449 -0.570 19.801 -6.265  1.306  0.978  C6  A1ICW 5  
A1ICW C7  C4  C 0 1 Y N N N N N -67.559 -0.353 20.800 -7.387  2.125  0.393  C7  A1ICW 6  
A1ICW C8  C5  C 0 1 Y N N N N N -67.343 0.424  21.935 -8.615  1.541  0.149  C8  A1ICW 7  
A1ICW C10 C6  C 0 1 Y N N N N N -69.574 0.024  22.684 -9.444  3.628  -0.681 C10 A1ICW 8  
A1ICW C13 C7  C 0 1 N N N N N N -67.167 -2.478 16.688 -3.707  -0.940 -0.615 C13 A1ICW 9  
A1ICW C15 C8  C 0 1 Y N N N N N -67.036 -3.603 14.456 -1.992  -2.684 -1.026 C15 A1ICW 10 
A1ICW C17 C9  C 0 1 Y N N N N N -68.866 -4.574 13.230 -0.659  -2.809 -3.012 C17 A1ICW 11 
A1ICW C20 C10 C 0 1 Y N N N N N -66.257 -4.688 14.086 -2.065  -4.063 -0.988 C20 A1ICW 12 
A1ICW C21 C11 C 0 1 N N N N N N -65.534 -1.020 10.986 1.638   -2.476 2.141  C21 A1ICW 13 
A1ICW C22 C12 C 0 1 N N N N N N -66.312 -2.015 10.174 2.795   -2.620 1.147  C22 A1ICW 14 
A1ICW C24 C13 C 0 1 N N N N N N -68.552 -2.571 9.092  4.523   -1.375 -0.160 C24 A1ICW 15 
A1ICW C26 C14 C 0 1 Y N N N N N -72.362 -1.033 8.236  5.939   2.457  -1.221 C26 A1ICW 16 
A1ICW C28 C15 C 0 1 Y N N N N N -74.705 -0.771 8.670  7.378   4.343  -0.876 C28 A1ICW 17 
A1ICW O1  O1  O 0 1 N N N N N N -64.426 -1.229 13.532 -1.020  -2.979 1.933  O1  A1ICW 18 
A1ICW C1  C16 C 0 1 N N N N N N -65.647 -1.041 13.460 -0.650  -1.921 1.470  C1  A1ICW 19 
A1ICW C2  C17 C 0 1 N N R N N N -66.505 -1.097 14.710 -1.635  -1.016 0.776  C2  A1ICW 20 
A1ICW C3  C18 C 0 1 N N N N N N -65.998 -0.034 15.700 -2.345  -0.141 1.813  C3  A1ICW 21 
A1ICW C9  C19 C 0 1 Y N N N N N -68.349 0.610  22.872 -9.644  2.292  -0.388 C9  A1ICW 22 
A1ICW C11 C20 C 0 1 Y N N N N N -69.807 -0.742 21.562 -8.217  4.214  -0.432 C11 A1ICW 23 
A1ICW C12 C21 C 0 1 Y N N N N N -68.811 -0.935 20.628 -7.188  3.463  0.105  C12 A1ICW 24 
A1ICW C14 C22 C 0 1 N N R N N N -66.462 -2.509 15.339 -2.675  -1.863 0.037  C14 A1ICW 25 
A1ICW C16 C23 C 0 1 Y N N N N N -68.352 -3.575 14.028 -1.286  -2.057 -2.036 C16 A1ICW 26 
A1ICW C18 C24 C 0 1 Y N N N N N -68.083 -5.630 12.873 -0.737  -4.189 -2.977 C18 A1ICW 27 
A1ICW C19 C25 C 0 1 Y N N N N N -66.777 -5.684 13.279 -1.438  -4.816 -1.964 C19 A1ICW 28 
A1ICW N2  N3  N 0 1 N N N N N N -66.206 -0.787 12.273 0.642   -1.554 1.577  N2  A1ICW 29 
A1ICW C23 C26 C 0 1 N N N N N N -67.747 -1.561 9.952  3.345   -1.233 0.806  C23 A1ICW 30 
A1ICW O2  O2  O 0 1 N N N N N N -67.625 -0.339 9.220  3.785   -0.588 2.002  O2  A1ICW 31 
A1ICW C25 C27 C 0 1 N N N N N N -70.131 -1.225 7.784  4.546   0.633  -1.549 C25 A1ICW 32 
A1ICW N4  N4  N 0 1 N N N N N N -71.258 -0.706 7.453  4.958   1.813  -1.902 N4  A1ICW 33 
A1ICW C27 C28 C 0 1 Y N N N N N -73.606 -0.483 7.912  6.383   3.724  -1.600 C27 A1ICW 34 
A1ICW C29 C29 C 0 1 Y N N N N N -74.604 -1.626 9.776  7.947   3.721  0.227  C29 A1ICW 35 
A1ICW C30 C30 C 0 1 Y N N N N N -73.394 -2.181 10.107 7.529   2.468  0.618  C30 A1ICW 36 
A1ICW C31 C31 C 0 1 Y N N N N N -72.265 -1.882 9.341  6.520   1.827  -0.098 C31 A1ICW 37 
A1ICW C32 C32 C 0 1 N N N N N N -70.969 -2.449 9.674  6.029   0.492  0.276  C32 A1ICW 38 
A1ICW O3  O3  O 0 1 N N N N N N -70.779 -3.200 10.620 6.486   -0.105 1.233  O3  A1ICW 39 
A1ICW C33 C33 C 0 1 N N N N N N -68.395 -1.226 11.299 2.246   -0.394 0.149  C33 A1ICW 40 
A1ICW C34 C34 C 0 1 N N N N N N -67.565 -0.253 12.102 1.082   -0.225 1.131  C34 A1ICW 41 
A1ICW H4  H2  H 0 1 N N N N N N -65.986 0.438  17.792 -2.891  1.376  0.385  H4  A1ICW 42 
A1ICW H5  H3  H 0 1 N N N N N N -67.601 0.027  17.123 -3.904  1.345  1.848  H5  A1ICW 43 
A1ICW H6  H4  H 0 1 N N N N N N -67.779 -2.060 19.029 -5.037  1.458  -0.785 H6  A1ICW 44 
A1ICW H7  H5  H 0 1 N N N N N N -66.111 -2.639 19.364 -6.099  0.030  -0.749 H7  A1ICW 45 
A1ICW H8  H6  H 0 1 N N N N N N -65.498 -0.694 20.340 -6.680  0.522  1.611  H8  A1ICW 46 
A1ICW H9  H7  H 0 1 N N N N N N -66.384 0.306  19.139 -5.618  1.950  1.575  H9  A1ICW 47 
A1ICW H10 H8  H 0 1 N N N N N N -66.380 0.888  22.088 -8.771  0.497  0.377  H10 A1ICW 48 
A1ICW H12 H9  H 0 1 N N N N N N -70.357 0.163  23.415 -10.248 4.215  -1.101 H12 A1ICW 49 
A1ICW H16 H10 H 0 1 N N N N N N -68.181 -2.065 16.579 -4.457  -1.541 -1.130 H16 A1ICW 50 
A1ICW H15 H11 H 0 1 N N N N N N -67.227 -3.492 17.110 -3.209  -0.287 -1.332 H15 A1ICW 51 
A1ICW H19 H12 H 0 1 N N N N N N -69.889 -4.520 12.888 -0.108  -2.320 -3.801 H19 A1ICW 52 
A1ICW H22 H13 H 0 1 N N N N N N -65.236 -4.756 14.431 -2.613  -4.553 -0.197 H22 A1ICW 53 
A1ICW H24 H14 H 0 1 N N N N N N -64.522 -1.410 11.169 1.179   -3.450 2.311  H24 A1ICW 54 
A1ICW H23 H15 H 0 1 N N N N N N -65.467 -0.071 10.433 2.011   -2.078 3.084  H23 A1ICW 55 
A1ICW H26 H16 H 0 1 N N N N N N -66.321 -2.979 10.704 3.585   -3.224 1.593  H26 A1ICW 56 
A1ICW H25 H17 H 0 1 N N N N N N -65.822 -2.139 9.197  2.436   -3.103 0.238  H25 A1ICW 57 
A1ICW H29 H18 H 0 1 N N N N N N -68.612 -3.531 9.625  4.188   -1.868 -1.072 H29 A1ICW 58 
A1ICW H28 H19 H 0 1 N N N N N N -68.037 -2.717 8.131  5.306   -1.971 0.308  H28 A1ICW 59 
A1ICW H32 H20 H 0 1 N N N N N N -75.660 -0.336 8.415  7.719   5.325  -1.169 H32 A1ICW 60 
A1ICW H1  H21 H 0 1 N N N N N N -67.546 -0.863 14.442 -1.108  -0.382 0.063  H1  A1ICW 61 
A1ICW H2  H22 H 0 1 N N N N N N -64.900 -0.082 15.733 -1.615  0.495  2.313  H2  A1ICW 62 
A1ICW H3  H23 H 0 1 N N N N N N -66.311 0.957  15.340 -2.839  -0.777 2.548  H3  A1ICW 63 
A1ICW H11 H24 H 0 1 N N N N N N -68.167 1.215  23.748 -10.603 1.835  -0.580 H11 A1ICW 64 
A1ICW H13 H25 H 0 1 N N N N N N -70.776 -1.194 21.413 -8.061  5.258  -0.660 H13 A1ICW 65 
A1ICW H14 H26 H 0 1 N N N N N N -69.004 -1.543 19.756 -6.230  3.921  0.301  H14 A1ICW 66 
A1ICW H17 H27 H 0 1 N N N N N N -65.405 -2.752 15.523 -3.174  -2.526 0.744  H17 A1ICW 67 
A1ICW H18 H28 H 0 1 N N N N N N -68.988 -2.754 14.325 -1.225  -0.979 -2.064 H18 A1ICW 68 
A1ICW H20 H29 H 0 1 N N N N N N -68.493 -6.426 12.269 -0.247  -4.777 -3.739 H20 A1ICW 69 
A1ICW H21 H30 H 0 1 N N N N N N -66.150 -6.507 12.968 -1.499  -5.894 -1.936 H21 A1ICW 70 
A1ICW H27 H31 H 0 1 N N N N N N -67.134 0.291  9.734  4.147   0.298  1.861  H27 A1ICW 71 
A1ICW H30 H32 H 0 1 N N N N N N -69.274 -0.971 7.177  3.762   0.170  -2.129 H30 A1ICW 72 
A1ICW H31 H33 H 0 1 N N N N N N -73.698 0.172  7.059  5.949   4.218  -2.457 H31 A1ICW 73 
A1ICW H33 H34 H 0 1 N N N N N N -75.480 -1.848 10.368 8.724   4.224  0.784  H33 A1ICW 74 
A1ICW H34 H35 H 0 1 N N N N N N -73.315 -2.845 10.955 7.975   1.988  1.477  H34 A1ICW 75 
A1ICW H35 H36 H 0 1 N N N N N N -69.384 -0.781 11.116 2.645   0.585  -0.115 H35 A1ICW 76 
A1ICW H36 H37 H 0 1 N N N N N N -68.511 -2.154 11.877 1.892   -0.898 -0.751 H36 A1ICW 77 
A1ICW H37 H38 H 0 1 N N N N N N -67.516 0.710  11.573 0.257   0.286  0.636  H37 A1ICW 78 
A1ICW H38 H39 H 0 1 N N N N N N -68.027 -0.106 13.089 1.412   0.358  1.991  H38 A1ICW 79 
# 
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 
A1ICW N4  C25 DOUB N N 1  
A1ICW N4  C26 SING N N 2  
A1ICW C25 N3  SING N N 3  
A1ICW C27 C26 DOUB Y N 4  
A1ICW C27 C28 SING Y N 5  
A1ICW C26 C31 SING Y N 6  
A1ICW C28 C29 DOUB Y N 7  
A1ICW N3  C24 SING N N 8  
A1ICW N3  C32 SING N N 9  
A1ICW C24 C23 SING N N 10 
A1ICW O2  C23 SING N N 11 
A1ICW C31 C32 SING N N 12 
A1ICW C31 C30 DOUB Y N 13 
A1ICW C32 O3  DOUB N N 14 
A1ICW C29 C30 SING Y N 15 
A1ICW C23 C22 SING N N 16 
A1ICW C23 C33 SING N N 17 
A1ICW C22 C21 SING N N 18 
A1ICW C21 N2  SING N N 19 
A1ICW C33 C34 SING N N 20 
A1ICW C34 N2  SING N N 21 
A1ICW N2  C1  SING N N 22 
A1ICW C18 C17 DOUB Y N 23 
A1ICW C18 C19 SING Y N 24 
A1ICW C17 C16 SING Y N 25 
A1ICW C19 C20 DOUB Y N 26 
A1ICW C1  O1  DOUB N N 27 
A1ICW C1  C2  SING N N 28 
A1ICW C16 C15 DOUB Y N 29 
A1ICW C20 C15 SING Y N 30 
A1ICW C15 C14 SING N N 31 
A1ICW C2  C14 SING N N 32 
A1ICW C2  C3  SING N N 33 
A1ICW C14 C13 SING N N 34 
A1ICW C3  C4  SING N N 35 
A1ICW C13 N1  SING N N 36 
A1ICW C4  N1  SING N N 37 
A1ICW N1  C5  SING N N 38 
A1ICW C5  C6  SING N N 39 
A1ICW C6  C7  SING N N 40 
A1ICW C12 C7  DOUB Y N 41 
A1ICW C12 C11 SING Y N 42 
A1ICW C7  C8  SING Y N 43 
A1ICW C11 C10 DOUB Y N 44 
A1ICW C8  C9  DOUB Y N 45 
A1ICW C10 C9  SING Y N 46 
A1ICW C4  H4  SING N N 47 
A1ICW C4  H5  SING N N 48 
A1ICW C5  H6  SING N N 49 
A1ICW C5  H7  SING N N 50 
A1ICW C6  H8  SING N N 51 
A1ICW C6  H9  SING N N 52 
A1ICW C8  H10 SING N N 53 
A1ICW C10 H12 SING N N 54 
A1ICW C13 H16 SING N N 55 
A1ICW C13 H15 SING N N 56 
A1ICW C17 H19 SING N N 57 
A1ICW C20 H22 SING N N 58 
A1ICW C21 H24 SING N N 59 
A1ICW C21 H23 SING N N 60 
A1ICW C22 H26 SING N N 61 
A1ICW C22 H25 SING N N 62 
A1ICW C24 H29 SING N N 63 
A1ICW C24 H28 SING N N 64 
A1ICW C28 H32 SING N N 65 
A1ICW C2  H1  SING N N 66 
A1ICW C3  H2  SING N N 67 
A1ICW C3  H3  SING N N 68 
A1ICW C9  H11 SING N N 69 
A1ICW C11 H13 SING N N 70 
A1ICW C12 H14 SING N N 71 
A1ICW C14 H17 SING N N 72 
A1ICW C16 H18 SING N N 73 
A1ICW C18 H20 SING N N 74 
A1ICW C19 H21 SING N N 75 
A1ICW O2  H27 SING N N 76 
A1ICW C25 H30 SING N N 77 
A1ICW C27 H31 SING N N 78 
A1ICW C29 H33 SING N N 79 
A1ICW C30 H34 SING N N 80 
A1ICW C33 H35 SING N N 81 
A1ICW C33 H36 SING N N 82 
A1ICW C34 H37 SING N N 83 
A1ICW C34 H38 SING N N 84 
# 
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 
A1ICW InChI            InChI                1.06  "InChI=1S/C34H38N4O3/c39-32(37-21-17-34(41,18-22-37)24-38-25-35-31-14-8-7-13-29(31)33(38)40)28-16-20-36(19-15-26-9-3-1-4-10-26)23-30(28)27-11-5-2-6-12-27/h1-14,25,28,30,41H,15-24H2/t28-,30+/m1/s1" 
A1ICW InChIKey         InChI                1.06  RLVSZASCPMMLKY-DGPALRBDSA-N                                                                                                                                                                          
A1ICW SMILES_CANONICAL CACTVS               3.385 "OC1(CCN(CC1)C(=O)[C@@H]2CCN(CCc3ccccc3)C[C@H]2c4ccccc4)CN5C=Nc6ccccc6C5=O"                                                                                                                          
A1ICW SMILES           CACTVS               3.385 "OC1(CCN(CC1)C(=O)[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C=Nc6ccccc6C5=O"                                                                                                                             
A1ICW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN2CC[C@H]([C@@H](C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O"                                                                                                                      
A1ICW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCN2CCC(C(C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1ICW 
_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        "3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ICW "Create component" 2024-06-04 PDBE 
A1ICW "Initial release"  2024-11-06 RCSB 
# 
