data_VZF
# 
_chem_comp.id                                    VZF 
_chem_comp.name                                  "2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-06 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        416.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VZF 
_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        8W4T 
_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_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 
VZF C4  C1  C 0 1 Y N N N N N -28.301 18.518 151.098 -0.871 1.188  -0.116 C4  VZF 1  
VZF C14 C2  C 0 1 Y N N N N N -28.153 15.653 153.837 3.671  -0.473 -0.001 C14 VZF 2  
VZF C5  C3  C 0 1 N N N N N N -26.694 20.104 151.213 -1.883 3.160  -0.234 C5  VZF 3  
VZF C6  C4  C 0 1 N N N N N N -26.510 20.694 148.762 -4.290 2.475  -0.216 C6  VZF 4  
VZF C11 C5  C 0 1 N N N N N N -30.271 18.557 145.822 -1.259 -4.298 -1.226 C11 VZF 5  
VZF C7  C6  C 0 1 N N N N N N -27.566 21.455 147.999 -4.677 3.342  0.984  C7  VZF 6  
VZF C8  C7  C 0 1 N N N N N N -25.662 19.821 147.861 -4.656 3.204  -1.511 C8  VZF 7  
VZF C9  C8  C 0 1 N N N N N N -29.812 17.282 146.494 -1.490 -3.728 0.175  C9  VZF 8  
VZF C10 C9  C 0 1 N N N N N N -31.625 16.583 148.063 -3.843 -2.785 0.078  C10 VZF 9  
VZF C12 C10 C 0 1 N N N N N N -31.770 15.134 147.661 -4.361 -2.858 1.516  C12 VZF 10 
VZF C13 C11 C 0 1 N N N N N N -28.921 16.941 153.654 2.233  -0.922 0.020  C13 VZF 11 
VZF N1  N1  N 0 1 Y N N N N N -29.923 17.093 150.142 -0.561 -1.132 0.021  N1  VZF 12 
VZF N2  N2  N 0 1 Y N N N N N -28.656 18.572 148.724 -2.711 -0.269 -0.050 N2  VZF 13 
VZF C3  C12 C 0 1 Y N N N N N -28.050 18.987 149.822 -2.249 0.976  -0.115 C3  VZF 14 
VZF N3  N3  N 0 1 N N N N N N -27.070 19.947 149.888 -2.848 2.220  -0.189 N3  VZF 15 
VZF C1  C13 C 0 1 Y N N N N N -29.286 17.508 151.250 -0.022 0.084  -0.048 C1  VZF 16 
VZF C15 C14 C 0 1 Y N N N N N -28.287 14.621 152.920 4.333  -0.332 -1.207 C15 VZF 17 
VZF C16 C15 C 0 1 Y N N N N N -27.582 13.438 153.062 5.650  0.084  -1.229 C16 VZF 18 
VZF C17 C16 C 0 1 Y N N N N N -26.710 13.288 154.128 6.309  0.361  -0.040 C17 VZF 19 
VZF C18 C17 C 0 1 Y N N N N N -26.567 14.306 155.059 5.642  0.220  1.168  C18 VZF 20 
VZF C19 C18 C 0 1 Y N N N N N -27.286 15.480 154.906 4.326  -0.197 1.185  C19 VZF 21 
VZF C2  C19 C 0 1 Y N N N N N -29.580 17.605 148.929 -1.876 -1.294 0.025  C2  VZF 22 
VZF C20 C20 C 0 1 N N N N N N -24.641 12.235 154.636 8.219  1.038  1.203  C20 VZF 23 
VZF N4  N4  N 0 1 N N N N N N -27.448 19.223 151.933 -0.674 2.567  -0.196 N4  VZF 24 
VZF N5  N5  N 0 1 N N N N N N -30.285 17.147 147.873 -2.393 -2.578 0.092  N5  VZF 25 
VZF N6  N6  N 0 1 N N N N N N -29.680 16.945 152.419 1.355  0.249  -0.052 N6  VZF 26 
VZF O1  O1  O 0 1 N N N N N N -25.839 20.885 151.647 -2.075 4.359  -0.305 O1  VZF 27 
VZF O2  O2  O 0 1 N N N N N N -31.667 18.765 145.987 -0.555 -3.341 -2.020 O2  VZF 28 
VZF O3  O3  O 0 1 N N N N N N -31.668 14.278 148.788 -4.162 -1.597 2.159  O3  VZF 29 
VZF O4  O4  O 0 1 N N N N N N -26.010 12.120 154.259 7.604  0.771  -0.059 O4  VZF 30 
VZF H1  H1  H 0 1 N N N N N N -25.832 21.449 149.186 -4.827 1.528  -0.168 H1  VZF 31 
VZF H2  H2  H 0 1 N N N N N N -30.044 18.495 144.747 -0.672 -5.214 -1.154 H2  VZF 32 
VZF H3  H3  H 0 1 N N N N N N -29.729 19.407 146.263 -2.220 -4.519 -1.691 H3  VZF 33 
VZF H4  H4  H 0 1 N N N N N N -28.151 22.071 148.697 -4.140 4.289  0.936  H4  VZF 34 
VZF H5  H5  H 0 1 N N N N N N -27.083 22.104 147.254 -5.750 3.531  0.964  H5  VZF 35 
VZF H6  H6  H 0 1 N N N N N N -28.233 20.745 147.489 -4.416 2.823  1.906  H6  VZF 36 
VZF H7  H7  H 0 1 N N N N N N -24.911 19.290 148.465 -4.380 2.586  -2.365 H7  VZF 37 
VZF H8  H8  H 0 1 N N N N N N -26.304 19.089 147.349 -5.729 3.393  -1.530 H8  VZF 38 
VZF H9  H9  H 0 1 N N N N N N -25.155 20.449 147.114 -4.119 4.151  -1.559 H9  VZF 39 
VZF H10 H10 H 0 1 N N N N N N -30.187 16.427 145.912 -1.935 -4.494 0.810  H10 VZF 40 
VZF H11 H11 H 0 1 N N N N N N -28.712 17.268 146.500 -0.537 -3.412 0.600  H11 VZF 41 
VZF H12 H12 H 0 1 N N N N N N -32.333 17.176 147.465 -4.073 -3.717 -0.438 H12 VZF 42 
VZF H13 H13 H 0 1 N N N N N N -31.884 16.669 149.129 -4.324 -1.955 -0.439 H13 VZF 43 
VZF H14 H14 H 0 1 N N N N N N -32.752 14.989 147.188 -5.425 -3.097 1.508  H14 VZF 44 
VZF H15 H15 H 0 1 N N N N N N -30.976 14.879 146.943 -3.819 -3.632 2.059  H15 VZF 45 
VZF H16 H16 H 0 1 N N N N N N -28.210 17.780 153.638 2.043  -1.572 -0.834 H16 VZF 46 
VZF H17 H17 H 0 1 N N N N N N -29.615 17.065 154.499 2.036  -1.467 0.942  H17 VZF 47 
VZF H18 H18 H 0 1 N N N N N N -28.954 14.743 152.079 3.820  -0.548 -2.132 H18 VZF 48 
VZF H19 H19 H 0 1 N N N N N N -27.711 12.638 152.347 6.167  0.193  -2.171 H19 VZF 49 
VZF H20 H20 H 0 1 N N N N N N -25.899 14.184 155.899 6.153  0.435  2.095  H20 VZF 50 
VZF H21 H21 H 0 1 N N N N N N -27.170 16.273 155.630 3.805  -0.303 2.126  H21 VZF 51 
VZF H22 H22 H 0 1 N N N N N N -24.194 11.232 154.707 9.250  1.356  1.045  H22 VZF 52 
VZF H23 H23 H 0 1 N N N N N N -24.101 12.825 153.880 7.669  1.829  1.714  H23 VZF 53 
VZF H24 H24 H 0 1 N N N N N N -24.571 12.737 155.612 8.206  0.135  1.812  H24 VZF 54 
VZF H25 H25 H 0 1 N N N N N N -27.393 19.103 152.924 0.184  3.020  -0.219 H25 VZF 55 
VZF H26 H26 H 0 1 N N N N N N -30.548 17.387 152.645 1.737  1.139  -0.103 H26 VZF 56 
VZF H27 H27 H 0 1 N N N N N N -31.921 19.572 145.554 -0.374 -3.636 -2.922 H27 VZF 57 
VZF H28 H28 H 0 1 N N N N N N -31.762 13.375 148.510 -4.468 -1.571 3.076  H28 VZF 58 
# 
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 
VZF C11 O2  SING N N 1  
VZF C11 C9  SING N N 2  
VZF C9  N5  SING N N 3  
VZF C12 C10 SING N N 4  
VZF C12 O3  SING N N 5  
VZF C8  C6  SING N N 6  
VZF N5  C10 SING N N 7  
VZF N5  C2  SING N N 8  
VZF C7  C6  SING N N 9  
VZF N2  C2  DOUB Y N 10 
VZF N2  C3  SING Y N 11 
VZF C6  N3  SING N N 12 
VZF C2  N1  SING Y N 13 
VZF C3  N3  SING N N 14 
VZF C3  C4  DOUB Y N 15 
VZF N3  C5  SING N N 16 
VZF N1  C1  DOUB Y N 17 
VZF C4  C1  SING Y N 18 
VZF C4  N4  SING N N 19 
VZF C5  O1  DOUB N N 20 
VZF C5  N4  SING N N 21 
VZF C1  N6  SING N N 22 
VZF N6  C13 SING N N 23 
VZF C15 C16 DOUB Y N 24 
VZF C15 C14 SING Y N 25 
VZF C16 C17 SING Y N 26 
VZF C13 C14 SING N N 27 
VZF C14 C19 DOUB Y N 28 
VZF C17 O4  SING N N 29 
VZF C17 C18 DOUB Y N 30 
VZF O4  C20 SING N N 31 
VZF C19 C18 SING Y N 32 
VZF C6  H1  SING N N 33 
VZF C11 H2  SING N N 34 
VZF C11 H3  SING N N 35 
VZF C7  H4  SING N N 36 
VZF C7  H5  SING N N 37 
VZF C7  H6  SING N N 38 
VZF C8  H7  SING N N 39 
VZF C8  H8  SING N N 40 
VZF C8  H9  SING N N 41 
VZF C9  H10 SING N N 42 
VZF C9  H11 SING N N 43 
VZF C10 H12 SING N N 44 
VZF C10 H13 SING N N 45 
VZF C12 H14 SING N N 46 
VZF C12 H15 SING N N 47 
VZF C13 H16 SING N N 48 
VZF C13 H17 SING N N 49 
VZF C15 H18 SING N N 50 
VZF C16 H19 SING N N 51 
VZF C18 H20 SING N N 52 
VZF C19 H21 SING N N 53 
VZF C20 H22 SING N N 54 
VZF C20 H23 SING N N 55 
VZF C20 H24 SING N N 56 
VZF N4  H25 SING N N 57 
VZF N6  H26 SING N N 58 
VZF O2  H27 SING N N 59 
VZF O3  H28 SING N N 60 
# 
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 
VZF InChI            InChI                1.06  "InChI=1S/C20H28N6O4/c1-13(2)26-18-16(22-20(26)29)17(21-12-14-4-6-15(30-3)7-5-14)23-19(24-18)25(8-10-27)9-11-28/h4-7,13,27-28H,8-12H2,1-3H3,(H,22,29)(H,21,23,24)" 
VZF InChIKey         InChI                1.06  PNROCVKVRSRTPH-UHFFFAOYSA-N                                                                                                                                        
VZF SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CNc2nc(nc3N(C(C)C)C(=O)Nc23)N(CCO)CCO)cc1"                                                                                                                
VZF SMILES           CACTVS               3.385 "COc1ccc(CNc2nc(nc3N(C(C)C)C(=O)Nc23)N(CCO)CCO)cc1"                                                                                                                
VZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1c2c(c(nc(n2)N(CCO)CCO)NCc3ccc(cc3)OC)NC1=O"                                                                                                                
VZF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)N1c2c(c(nc(n2)N(CCO)CCO)NCc3ccc(cc3)OC)NC1=O"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           VZF 
_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        "2-[bis(2-hydroxyethyl)amino]-6-[(4-methoxyphenyl)methylamino]-9-propan-2-yl-7~{H}-purin-8-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 
VZF "Create component" 2023-09-06 PDBJ 
VZF "Initial release"  2023-11-22 RCSB 
# 
