data_VUF
# 
_chem_comp.id                                    VUF 
_chem_comp.name                                  "1-[4-[4-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H35 Cl N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-05 
_chem_comp.pdbx_modified_date                    2023-05-19 
_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                        507.070 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VUF 
_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        8OO5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
VUF C1   C1  C  0 1 Y N N -19.080 -23.717 6.117  -2.726  1.730  0.491  C1   VUF 1  
VUF C2   C2  C  0 1 Y N N -16.898 -22.814 6.911  -1.987  -0.562 0.286  C2   VUF 2  
VUF C3   C3  C  0 1 Y N N -16.562 -24.143 7.223  -0.712  -0.108 -0.067 C3   VUF 3  
VUF C11  C4  C  0 1 N N N -13.591 -25.636 8.914  2.571   -1.490 -0.975 C11  VUF 4  
VUF C12  C5  C  0 1 Y N N -12.561 -26.239 7.998  3.714   -1.286 -0.015 C12  VUF 5  
VUF C13  C6  C  0 1 Y N N -11.583 -27.019 8.610  4.369   -0.069 0.032  C13  VUF 6  
VUF C14  C7  C  0 1 Y N N -10.515 -27.551 7.831  5.417   0.119  0.912  C14  VUF 7  
VUF C15  C8  C  0 1 Y N N -10.559 -27.280 6.456  5.812   -0.911 1.748  C15  VUF 8  
VUF C16  C9  C  0 1 Y N N -11.536 -26.446 5.863  5.156   -2.128 1.701  C16  VUF 9  
VUF C17  C10 C  0 1 Y N N -12.503 -25.921 6.657  4.104   -2.313 0.824  C17  VUF 10 
VUF C18  C11 C  0 1 N N N -16.916 -28.936 7.590  2.492   3.481  -0.951 C18  VUF 11 
VUF C19  C12 C  0 1 N N N -16.924 -29.162 9.150  2.561   5.009  -0.970 C19  VUF 12 
VUF C21  C13 C  0 1 Y N N -18.174 -22.660 6.294  -2.981  0.356  0.562  C21  VUF 13 
VUF C23  C14 C  0 1 N N N -13.744 -26.651 10.090 3.065   -1.281 -2.408 C23  VUF 14 
VUF C24  C15 C  0 1 N N N -14.898 -26.177 11.084 1.905   -1.489 -3.383 C24  VUF 15 
VUF C25  C16 C  0 1 N N N -14.562 -24.774 11.605 1.361   -2.911 -3.233 C25  VUF 16 
VUF C26  C17 C  0 1 N N N -13.907 -23.721 10.681 0.866   -3.120 -1.800 C26  VUF 17 
VUF C27  C18 C  0 1 N N N -13.113 -24.214 9.443  2.027   -2.913 -0.825 C27  VUF 18 
VUF C29  C19 C  0 1 N N N -19.970 -20.986 6.333  -5.157  1.039  1.165  C29  VUF 19 
VUF C30  C20 C  0 1 N N N -20.538 -19.921 5.357  -6.485  0.513  1.722  C30  VUF 20 
VUF C4   C21 C  0 1 Y N N -17.438 -25.238 7.081  -0.463  1.286  -0.135 C4   VUF 21 
VUF C5   C22 C  0 1 Y N N -18.693 -25.013 6.506  -1.491  2.193  0.150  C5   VUF 22 
VUF C6   C23 C  0 1 Y N N -16.947 -26.504 7.432  0.836   1.715  -0.494 C6   VUF 23 
VUF N7   N1  N  0 1 Y N N -15.723 -26.626 8.029  1.755   0.792  -0.748 N7   VUF 24 
VUF N8   N2  N  0 1 N N N -17.590 -27.685 7.306  1.140   3.058  -0.578 N8   VUF 25 
VUF N9   N3  N  0 1 Y N N -15.345 -24.338 7.760  0.291   -0.956 -0.344 N9   VUF 26 
VUF C10  C24 C  0 1 Y N N -14.955 -25.518 8.229  1.477   -0.500 -0.672 C10  VUF 27 
VUF N20  N4  N  0 1 N N N -18.218 -28.767 9.703  3.917   5.433  -1.344 N20  VUF 28 
VUF N22  N5  N  0 1 N N N -18.611 -21.402 5.882  -4.253  -0.091 0.914  N22  VUF 29 
VUF CL28 CL1 CL 0 0 N N N -9.351  -27.967 5.390  7.129   -0.676 2.854  CL28 VUF 30 
VUF N31  N6  N  0 1 N N N -19.503 -18.877 5.349  -7.007  -0.508 0.801  N31  VUF 31 
VUF C32  C25 C  0 1 N N N -18.066 -19.169 5.048  -6.111  -1.601 0.394  C32  VUF 32 
VUF C33  C26 C  0 1 N N N -17.552 -20.329 5.865  -4.797  -0.992 -0.111 C33  VUF 33 
VUF C34  C27 C  0 1 N N N -19.833 -17.556 5.695  -8.273  -0.443 0.343  C34  VUF 34 
VUF O35  O1  O  0 1 N N N -20.972 -17.266 5.945  -8.657  -1.236 -0.491 O35  VUF 35 
VUF C36  C28 C  0 1 N N N -18.825 -16.376 5.733  -9.211  0.613  0.866  C36  VUF 36 
VUF H1   H1  H  0 1 N N N -20.056 -23.539 5.690  -3.518  2.431  0.706  H1   VUF 37 
VUF H2   H2  H  0 1 N N N -16.245 -21.980 7.121  -2.192  -1.621 0.342  H2   VUF 38 
VUF H3   H3  H  0 1 N N N -11.634 -27.220 9.670  4.061   0.735  -0.621 H3   VUF 39 
VUF H4   H4  H  0 1 N N N -9.718  -28.129 8.274  5.928   1.069  0.948  H4   VUF 40 
VUF H5   H5  H  0 1 N N N -11.513 -26.233 4.805  5.464   -2.933 2.353  H5   VUF 41 
VUF H6   H6  H  0 1 N N N -13.234 -25.248 6.235  3.593   -3.264 0.787  H6   VUF 42 
VUF H7   H7  H  0 1 N N N -17.443 -29.763 7.092  2.733   3.094  -1.941 H7   VUF 43 
VUF H8   H8  H  0 1 N N N -15.879 -28.890 7.227  3.207   3.094  -0.225 H8   VUF 44 
VUF H9   H9  H  0 1 N N N -16.745 -30.226 9.365  1.846   5.396  -1.696 H9   VUF 45 
VUF H10  H10 H  0 1 N N N -16.130 -28.556 9.611  2.320   5.396  0.020  H10  VUF 46 
VUF H11  H11 H  0 1 N N N -13.999 -27.641 9.684  3.453   -0.268 -2.515 H11  VUF 47 
VUF H12  H12 H  0 1 N N N -12.794 -26.714 10.641 3.856   -1.998 -2.627 H12  VUF 48 
VUF H13  H13 H  0 1 N N N -15.859 -26.152 10.549 1.113   -0.772 -3.164 H13  VUF 49 
VUF H14  H14 H  0 1 N N N -14.968 -26.878 11.929 2.257   -1.340 -4.404 H14  VUF 50 
VUF H15  H15 H  0 1 N N N -13.880 -24.911 12.457 0.534   -3.059 -3.928 H15  VUF 51 
VUF H16  H16 H  0 1 N N N -15.507 -24.336 11.959 2.152   -3.628 -3.453 H16  VUF 52 
VUF H17  H17 H  0 1 N N N -13.212 -23.134 11.299 0.075   -2.403 -1.581 H17  VUF 53 
VUF H18  H18 H  0 1 N N N -14.711 -23.068 10.312 0.479   -4.133 -1.694 H18  VUF 54 
VUF H19  H19 H  0 1 N N N -12.049 -24.282 9.715  2.819   -3.629 -1.045 H19  VUF 55 
VUF H20  H20 H  0 1 N N N -13.238 -23.480 8.633  1.675   -3.061 0.196  H20  VUF 56 
VUF H21  H21 H  0 1 N N N -19.905 -20.558 7.344  -5.341  1.572  0.233  H21  VUF 57 
VUF H22  H22 H  0 1 N N N -20.635 -21.862 6.347  -4.702  1.715  1.888  H22  VUF 58 
VUF H23  H23 H  0 1 N N N -21.496 -19.523 5.723  -6.319  0.070  2.704  H23  VUF 59 
VUF H24  H24 H  0 1 N N N -20.678 -20.344 4.351  -7.197  1.334  1.806  H24  VUF 60 
VUF H25  H25 H  0 1 N N N -19.371 -25.841 6.359  -1.306  3.256  0.099  H25  VUF 61 
VUF H26  H26 H  0 1 N N N -18.382 -27.644 7.915  0.459   3.722  -0.389 H26  VUF 62 
VUF H27  H27 H  0 1 N N N -18.217 -28.913 10.692 3.988   6.440  -1.364 H27  VUF 63 
VUF H28  H28 H  0 1 N N N -18.382 -27.800 9.509  4.605   5.034  -0.724 H28  VUF 64 
VUF H30  H30 H  0 1 N N N -17.967 -19.413 3.980  -5.910  -2.247 1.248  H30  VUF 65 
VUF H31  H31 H  0 1 N N N -17.465 -18.277 5.277  -6.577  -2.178 -0.404 H31  VUF 66 
VUF H32  H32 H  0 1 N N N -16.630 -20.723 5.412  -4.985  -0.429 -1.026 H32  VUF 67 
VUF H33  H33 H  0 1 N N N -17.343 -19.997 6.892  -4.081  -1.788 -0.314 H33  VUF 68 
VUF H34  H34 H  0 1 N N N -19.356 -15.448 5.993  -9.196  1.475  0.198  H34  VUF 69 
VUF H35  H35 H  0 1 N N N -18.051 -16.579 6.488  -10.222 0.209  0.916  H35  VUF 70 
VUF H36  H36 H  0 1 N N N -18.354 -16.265 4.745  -8.892  0.921  1.862  H36  VUF 71 
# 
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 
VUF C32  N31 SING N N 1  
VUF C32  C33 SING N N 2  
VUF N31  C30 SING N N 3  
VUF N31  C34 SING N N 4  
VUF C30  C29 SING N N 5  
VUF CL28 C15 SING N N 6  
VUF C34  C36 SING N N 7  
VUF C34  O35 DOUB N N 8  
VUF C16  C15 DOUB Y N 9  
VUF C16  C17 SING Y N 10 
VUF C33  N22 SING N N 11 
VUF N22  C21 SING N N 12 
VUF N22  C29 SING N N 13 
VUF C1   C21 DOUB Y N 14 
VUF C1   C5  SING Y N 15 
VUF C21  C2  SING Y N 16 
VUF C15  C14 SING Y N 17 
VUF C5   C4  DOUB Y N 18 
VUF C17  C12 DOUB Y N 19 
VUF C2   C3  DOUB Y N 20 
VUF C4   C3  SING Y N 21 
VUF C4   C6  SING Y N 22 
VUF C3   N9  SING Y N 23 
VUF N8   C6  SING N N 24 
VUF N8   C18 SING N N 25 
VUF C6   N7  DOUB Y N 26 
VUF C18  C19 SING N N 27 
VUF N9   C10 DOUB Y N 28 
VUF C14  C13 DOUB Y N 29 
VUF C12  C13 SING Y N 30 
VUF C12  C11 SING N N 31 
VUF N7   C10 SING Y N 32 
VUF C10  C11 SING N N 33 
VUF C11  C27 SING N N 34 
VUF C11  C23 SING N N 35 
VUF C19  N20 SING N N 36 
VUF C27  C26 SING N N 37 
VUF C23  C24 SING N N 38 
VUF C26  C25 SING N N 39 
VUF C24  C25 SING N N 40 
VUF C1   H1  SING N N 41 
VUF C2   H2  SING N N 42 
VUF C13  H3  SING N N 43 
VUF C14  H4  SING N N 44 
VUF C16  H5  SING N N 45 
VUF C17  H6  SING N N 46 
VUF C18  H7  SING N N 47 
VUF C18  H8  SING N N 48 
VUF C19  H9  SING N N 49 
VUF C19  H10 SING N N 50 
VUF C23  H11 SING N N 51 
VUF C23  H12 SING N N 52 
VUF C24  H13 SING N N 53 
VUF C24  H14 SING N N 54 
VUF C25  H15 SING N N 55 
VUF C25  H16 SING N N 56 
VUF C26  H17 SING N N 57 
VUF C26  H18 SING N N 58 
VUF C27  H19 SING N N 59 
VUF C27  H20 SING N N 60 
VUF C29  H21 SING N N 61 
VUF C29  H22 SING N N 62 
VUF C30  H23 SING N N 63 
VUF C30  H24 SING N N 64 
VUF C5   H25 SING N N 65 
VUF N8   H26 SING N N 66 
VUF N20  H27 SING N N 67 
VUF N20  H28 SING N N 68 
VUF C32  H30 SING N N 69 
VUF C32  H31 SING N N 70 
VUF C33  H32 SING N N 71 
VUF C33  H33 SING N N 72 
VUF C36  H34 SING N N 73 
VUF C36  H35 SING N N 74 
VUF C36  H36 SING N N 75 
# 
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 
VUF InChI            InChI                1.06  "InChI=1S/C28H35ClN6O/c1-20(36)34-15-17-35(18-16-34)23-9-10-24-25(19-23)32-27(33-26(24)31-14-13-30)28(11-3-2-4-12-28)21-5-7-22(29)8-6-21/h5-10,19H,2-4,11-18,30H2,1H3,(H,31,32,33)" 
VUF InChIKey         InChI                1.06  GGEKTDCCHNVLNE-UHFFFAOYSA-N                                                                                                                                                         
VUF SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)cc5"                                                                                                                      
VUF SMILES           CACTVS               3.385 "CC(=O)N1CCN(CC1)c2ccc3c(NCCN)nc(nc3c2)C4(CCCCC4)c5ccc(Cl)cc5"                                                                                                                      
VUF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCCC4)c5ccc(cc5)Cl"                                                                                                                      
VUF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)c2ccc3c(c2)nc(nc3NCCN)C4(CCCCC4)c5ccc(cc5)Cl"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           VUF 
_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-(2-azanylethylamino)-2-[1-(4-chlorophenyl)cyclohexyl]quinazolin-7-yl]piperazin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VUF "Create component" 2023-04-05 PDBE 
VUF "Initial release"  2023-05-24 RCSB 
# 
