data_PKX
# 
_chem_comp.id                                    PKX 
_chem_comp.name                                  "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H34 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-27 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        566.650 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PKX 
_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        8D0T 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
PKX O1  O1  O 0 1 N N N N N N 52.129 -27.085 37.499 3.480   -1.631 -0.109 O1  PKX 1  
PKX N2  N1  N 0 1 N N N N N N 51.852 -29.339 33.511 0.368   1.838  -0.028 N2  PKX 2  
PKX C3  C1  C 0 1 Y N N N N N 49.767 -36.198 36.097 -6.464  0.539  1.482  C3  PKX 3  
PKX C4  C2  C 0 1 Y N N N N N 51.700 -37.066 34.335 -7.303  0.612  -1.162 C4  PKX 4  
PKX C5  C3  C 0 1 Y N N N N N 50.996 -35.902 34.081 -6.165  -0.088 -0.816 C5  PKX 5  
PKX N   N2  N 0 1 N N N N N N 52.704 -39.736 34.700 -9.959  2.673  0.411  N   PKX 6  
PKX C   C4  C 0 1 N N N N N N 52.182 -39.096 35.740 -9.254  2.030  -0.541 C   PKX 7  
PKX O   O2  O 0 1 N N N N N N 52.280 -39.514 36.902 -9.623  2.068  -1.699 O   PKX 8  
PKX C1  C5  C 0 1 Y N N N N N 51.442 -37.816 35.476 -8.034  1.279  -0.178 C1  PKX 9  
PKX C10 C6  C 0 1 N N N N N N 50.918 -32.599 35.202 -3.096  0.413  -0.606 C10 PKX 10 
PKX C11 C7  C 0 1 N N N N N N 51.820 -31.492 34.669 -1.969  1.447  -0.643 C11 PKX 11 
PKX C12 C8  C 0 1 N N N N N N 50.990 -30.345 34.120 -0.699  0.833  -0.048 C12 PKX 12 
PKX C13 C9  C 0 1 Y N N N N N 52.329 -28.288 34.207 1.693   1.440  -0.038 C13 PKX 13 
PKX C14 C10 C 0 1 Y N N N N N 52.444 -27.203 36.179 3.215   -0.304 -0.079 C14 PKX 14 
PKX C15 C11 C 0 1 Y N N N N N 51.142 -27.908 38.027 2.428   -2.490 -0.125 C15 PKX 15 
PKX C16 C12 C 0 1 Y N N N N N 51.505 -29.178 38.471 1.891   -2.950 1.071  C16 PKX 16 
PKX C17 C13 C 0 1 N N N N N N 52.931 -29.660 38.434 2.475   -2.495 2.383  C17 PKX 17 
PKX C18 C14 C 0 1 Y N N N N N 50.501 -29.992 38.985 0.824   -3.821 1.058  C18 PKX 18 
PKX C19 C15 C 0 1 Y N N N N N 49.186 -29.539 39.057 0.282   -4.242 -0.159 C19 PKX 19 
PKX C2  C16 C 0 1 Y N N N N N 50.468 -37.362 36.358 -7.603  1.242  1.149  C2  PKX 20 
PKX C20 C17 C 0 1 N N N N N N 48.162 -30.391 39.609 -0.827  -5.148 -0.177 C20 PKX 21 
PKX C21 C18 C 0 1 Y N N N N N 48.861 -28.261 38.609 0.826   -3.777 -1.360 C21 PKX 22 
PKX C22 C19 C 0 1 Y N N N N N 49.839 -27.422 38.086 1.889   -2.902 -1.338 C22 PKX 23 
PKX C23 C20 C 0 1 N N N N N N 49.486 -26.032 37.625 2.472   -2.394 -2.632 C23 PKX 24 
PKX C24 C21 C 0 1 Y N N N N N 53.313 -26.200 35.642 4.265   0.643  -0.060 C24 PKX 25 
PKX C25 C22 C 0 1 Y N N N N N 53.867 -25.088 36.315 5.611   0.255  -0.072 C25 PKX 26 
PKX C26 C23 C 0 1 Y N N N N N 54.686 -24.214 35.666 6.590   1.207  -0.053 C26 PKX 27 
PKX C27 C24 C 0 1 N N N N N N 54.981 -22.863 37.610 8.165   -0.575 -0.094 C27 PKX 28 
PKX C28 C25 C 0 1 Y N N N N N 54.996 -24.408 34.302 6.264   2.570  -0.023 C28 PKX 29 
PKX C29 C26 C 0 1 N N N N N N 56.177 -23.612 32.388 6.859   4.871  0.025  C29 PKX 30 
PKX C30 C27 C 0 1 Y N N N N N 54.477 -25.471 33.622 4.948   2.978  -0.011 C30 PKX 31 
PKX C31 C28 C 0 1 Y N N N N N 53.624 -26.391 34.272 3.928   2.019  -0.035 C31 PKX 32 
PKX C6  C29 C 0 1 Y N N N N N 50.015 -35.456 34.953 -5.746  -0.124 0.502  C6  PKX 33 
PKX C7  C30 C 0 1 N N N N N N 49.206 -34.218 34.645 -4.502  -0.890 0.873  C7  PKX 34 
PKX C8  C31 C 0 1 N N N N N N 49.151 -31.988 33.712 -2.144  -0.638 1.360  C8  PKX 35 
PKX C9  C32 C 0 1 N N N N N N 49.977 -30.857 33.113 -0.988  0.366  1.381  C9  PKX 36 
PKX N1  N3  N 0 1 N N N N N N 50.011 -33.090 34.158 -3.335  -0.002 0.783  N1  PKX 37 
PKX N3  N4  N 0 1 Y N N N N N 51.967 -28.205 35.496 1.968   0.139  -0.067 N3  PKX 38 
PKX N4  N5  N 0 1 N N N N N N 47.372 -31.089 40.051 -1.707  -5.866 -0.191 N4  PKX 39 
PKX N5  N6  N 0 1 Y N N N N N 53.130 -27.441 33.544 2.631   2.367  -0.024 N5  PKX 40 
PKX O2  O3  O 0 1 N N N N N N 55.263 -23.114 36.235 7.896   0.829  -0.064 O2  PKX 41 
PKX O3  O4  O 0 1 N N N N N N 55.827 -23.468 33.762 7.255   3.498  -0.005 O3  PKX 42 
PKX H1  H1  H 0 1 N N N N N N 52.651 -29.829 33.163 0.145   2.782  -0.007 H1  PKX 43 
PKX H2  H2  H 0 1 N N N N N N 49.015 -35.862 36.796 -6.129  0.510  2.508  H2  PKX 44 
PKX H3  H3  H 0 1 N N N N N N 52.458 -37.395 33.639 -7.626  0.643  -2.192 H3  PKX 45 
PKX H4  H4  H 0 1 N N N N N N 51.214 -35.332 33.190 -5.598  -0.604 -1.576 H4  PKX 46 
PKX H5  H5  H 0 1 N N N N N N 53.201 -40.593 34.838 -10.759 3.166  0.173  H5  PKX 47 
PKX H6  H6  H 0 1 N N N N N N 52.600 -39.361 33.779 -9.665  2.643  1.335  H6  PKX 48 
PKX H7  H7  H 0 1 N N N N N N 50.323 -32.206 36.039 -4.006  0.852  -1.015 H7  PKX 49 
PKX H8  H8  H 0 1 N N N N N N 51.543 -33.432 35.556 -2.812  -0.455 -1.200 H8  PKX 50 
PKX H9  H9  H 0 1 N N N N N N 52.453 -31.897 33.866 -1.781  1.744  -1.675 H9  PKX 51 
PKX H10 H10 H 0 1 N N N N N N 52.456 -31.120 35.485 -2.258  2.322  -0.060 H10 PKX 52 
PKX H11 H11 H 0 1 N N N N N N 50.442 -29.887 34.956 -0.387  -0.017 -0.655 H11 PKX 53 
PKX H12 H12 H 0 1 N N N N N N 53.435 -29.389 39.374 1.966   -1.590 2.713  H12 PKX 54 
PKX H13 H13 H 0 1 N N N N N N 52.945 -30.753 38.312 2.345   -3.278 3.130  H13 PKX 55 
PKX H14 H14 H 0 1 N N N N N N 53.455 -29.190 37.589 3.538   -2.288 2.255  H14 PKX 56 
PKX H15 H15 H 0 1 N N N N N N 50.744 -30.986 39.332 0.407   -4.179 1.988  H15 PKX 57 
PKX H16 H16 H 0 1 N N N N N N 50.256 -37.924 37.256 -8.160  1.762  1.914  H16 PKX 58 
PKX H17 H17 H 0 1 N N N N N N 47.839 -27.918 38.668 0.411   -4.101 -2.303 H17 PKX 59 
PKX H18 H18 H 0 1 N N N N N N 49.213 -26.057 36.560 3.263   -3.067 -2.963 H18 PKX 60 
PKX H19 H19 H 0 1 N N N N N N 48.636 -25.656 38.213 1.691   -2.351 -3.391 H19 PKX 61 
PKX H20 H20 H 0 1 N N N N N N 50.352 -25.368 37.766 2.885   -1.397 -2.478 H20 PKX 62 
PKX H21 H21 H 0 1 N N N N N N 53.638 -24.929 37.358 5.873   -0.792 -0.095 H21 PKX 63 
PKX H22 H22 H 0 1 N N N N N N 55.508 -21.953 37.933 9.243   -0.738 -0.100 H22 PKX 64 
PKX H23 H23 H 0 1 N N N N N N 53.898 -22.726 37.743 7.730   -1.047 0.786  H23 PKX 65 
PKX H24 H24 H 0 1 N N N N N N 55.320 -23.717 38.215 7.727   -1.009 -0.993 H24 PKX 66 
PKX H25 H25 H 0 1 N N N N N N 56.846 -22.791 32.091 7.745   5.505  0.037  H25 PKX 67 
PKX H26 H26 H 0 1 N N N N N N 56.690 -24.574 32.239 6.262   5.096  -0.859 H26 PKX 68 
PKX H27 H27 H 0 1 N N N N N N 55.266 -23.583 31.773 6.266   5.058  0.921  H27 PKX 69 
PKX H28 H28 H 0 1 N N N N N N 54.720 -25.610 32.579 4.705   4.030  0.009  H28 PKX 70 
PKX H29 H29 H 0 1 N N N N N N 48.689 -33.904 35.564 -4.596  -1.264 1.892  H29 PKX 71 
PKX H30 H30 H 0 1 N N N N N N 48.463 -34.472 33.875 -4.374  -1.729 0.188  H30 PKX 72 
PKX H31 H31 H 0 1 N N N N N N 48.585 -31.603 34.573 -1.864  -1.501 0.755  H31 PKX 73 
PKX H32 H32 H 0 1 N N N N N N 48.451 -32.364 32.951 -2.362  -0.962 2.377  H32 PKX 74 
PKX H33 H33 H 0 1 N N N N N N 50.507 -31.228 32.224 -0.100  -0.111 1.795  H33 PKX 75 
PKX H34 H34 H 0 1 N N N N N N 49.307 -30.034 32.824 -1.262  1.223  1.996  H34 PKX 76 
# 
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 
PKX C29 O3  SING N N 1  
PKX C9  C8  SING N N 2  
PKX C9  C12 SING N N 3  
PKX N2  C12 SING N N 4  
PKX N2  C13 SING N N 5  
PKX N5  C13 DOUB Y N 6  
PKX N5  C31 SING Y N 7  
PKX C30 C31 DOUB Y N 8  
PKX C30 C28 SING Y N 9  
PKX C8  N1  SING N N 10 
PKX O3  C28 SING N N 11 
PKX C5  C4  DOUB Y N 12 
PKX C5  C6  SING Y N 13 
PKX C12 C11 SING N N 14 
PKX N1  C7  SING N N 15 
PKX N1  C10 SING N N 16 
PKX C13 N3  SING Y N 17 
PKX C31 C24 SING Y N 18 
PKX C28 C26 DOUB Y N 19 
PKX C4  C1  SING Y N 20 
PKX C7  C6  SING N N 21 
PKX C11 C10 SING N N 22 
PKX N   C   SING N N 23 
PKX C6  C3  DOUB Y N 24 
PKX C1  C   SING N N 25 
PKX C1  C2  DOUB Y N 26 
PKX N3  C14 DOUB Y N 27 
PKX C24 C14 SING Y N 28 
PKX C24 C25 DOUB Y N 29 
PKX C26 O2  SING N N 30 
PKX C26 C25 SING Y N 31 
PKX C   O   DOUB N N 32 
PKX C3  C2  SING Y N 33 
PKX C14 O1  SING N N 34 
PKX O2  C27 SING N N 35 
PKX O1  C15 SING N N 36 
PKX C23 C22 SING N N 37 
PKX C15 C22 DOUB Y N 38 
PKX C15 C16 SING Y N 39 
PKX C22 C21 SING Y N 40 
PKX C17 C16 SING N N 41 
PKX C16 C18 DOUB Y N 42 
PKX C21 C19 DOUB Y N 43 
PKX C18 C19 SING Y N 44 
PKX C19 C20 SING N N 45 
PKX C20 N4  TRIP N N 46 
PKX N2  H1  SING N N 47 
PKX C3  H2  SING N N 48 
PKX C4  H3  SING N N 49 
PKX C5  H4  SING N N 50 
PKX N   H5  SING N N 51 
PKX N   H6  SING N N 52 
PKX C10 H7  SING N N 53 
PKX C10 H8  SING N N 54 
PKX C11 H9  SING N N 55 
PKX C11 H10 SING N N 56 
PKX C12 H11 SING N N 57 
PKX C17 H12 SING N N 58 
PKX C17 H13 SING N N 59 
PKX C17 H14 SING N N 60 
PKX C18 H15 SING N N 61 
PKX C2  H16 SING N N 62 
PKX C21 H17 SING N N 63 
PKX C23 H18 SING N N 64 
PKX C23 H19 SING N N 65 
PKX C23 H20 SING N N 66 
PKX C25 H21 SING N N 67 
PKX C27 H22 SING N N 68 
PKX C27 H23 SING N N 69 
PKX C27 H24 SING N N 70 
PKX C29 H25 SING N N 71 
PKX C29 H26 SING N N 72 
PKX C29 H27 SING N N 73 
PKX C30 H28 SING N N 74 
PKX C7  H29 SING N N 75 
PKX C7  H30 SING N N 76 
PKX C8  H31 SING N N 77 
PKX C8  H32 SING N N 78 
PKX C9  H33 SING N N 79 
PKX C9  H34 SING N N 80 
# 
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 
PKX SMILES           ACDLabs              12.01 "Cc1cc(C#N)cc(C)c1Oc1nc(nc2cc(OC)c(OC)cc21)NC1CCN(Cc2ccc(cc2)C(N)=O)CC1"                                                                                                                                         
PKX InChI            InChI                1.03  "InChI=1S/C32H34N6O4/c1-19-13-22(17-33)14-20(2)29(19)42-31-25-15-27(40-3)28(41-4)16-26(25)36-32(37-31)35-24-9-11-38(12-10-24)18-21-5-7-23(8-6-21)30(34)39/h5-8,13-16,24H,9-12,18H2,1-4H3,(H2,34,39)(H,35,36,37)" 
PKX InChIKey         InChI                1.03  AYMBEDDCWNANIW-UHFFFAOYSA-N                                                                                                                                                                                      
PKX SMILES_CANONICAL CACTVS               3.385 "COc1cc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)nc(Oc5c(C)cc(cc5C)C#N)c2cc1OC"                                                                                                                                           
PKX SMILES           CACTVS               3.385 "COc1cc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)nc(Oc5c(C)cc(cc5C)C#N)c2cc1OC"                                                                                                                                           
PKX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2c3cc(c(cc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)C(=O)N)OC)OC)C)C#N"                                                                                                                                         
PKX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2c3cc(c(cc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)C(=O)N)OC)OC)C)C#N"                                                                                                                                         
# 
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 
PKX "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide"   
PKX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)-6,7-dimethoxy-quinazolin-2-yl]amino]piperidin-1-yl]methyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PKX "Create component" 2022-05-27 RCSB 
PKX "Initial release"  2025-04-30 RCSB 
# 
