data_WZF
# 
_chem_comp.id                                    WZF 
_chem_comp.name                                  "7-(2-phenylethoxy)quinazolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-24 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        265.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WZF 
_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        8P59 
_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.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 
WZF C4  C1  C 0 1 Y N N N N N -7.906 -6.952  9.351 -1.743 -1.683 0.008  C4  WZF 1  
WZF C14 C2  C 0 1 Y N N N N N -4.726 -11.813 6.504 4.802  0.195  -1.199 C14 WZF 2  
WZF C5  C3  C 0 1 Y N N N N N -7.805 -8.306  9.155 -0.595 -0.952 0.006  C5  WZF 3  
WZF C6  C4  C 0 1 Y N N N N N -6.599 -8.881  8.671 -0.634 0.446  0.004  C6  WZF 4  
WZF C11 C5  C 0 1 Y N N N N N -5.000 -13.270 4.175 5.980  -0.531 1.195  C11 WZF 5  
WZF C7  C6  C 0 1 N N N N N N -7.462 -10.904 7.660 1.742  0.397  0.001  C7  WZF 6  
WZF C8  C7  C 0 1 N N N N N N -7.017 -10.744 6.215 2.935  1.354  -0.001 C8  WZF 7  
WZF C9  C8  C 0 1 Y N N N N N -5.898 -11.669 5.761 4.216  0.560  -0.002 C9  WZF 8  
WZF C10 C9  C 0 1 Y N N N N N -6.015 -12.412 4.579 4.805  0.197  1.195  C10 WZF 9  
WZF C12 C10 C 0 1 Y N N N N N -3.865 -13.398 4.937 6.563  -0.901 -0.002 C12 WZF 10 
WZF C13 C11 C 0 1 Y N N N N N -3.725 -12.660 6.077 5.974  -0.539 -1.199 C13 WZF 11 
WZF N1  N1  N 0 1 N N N N N N -3.614 -3.764  7.962 -6.553 0.929  -0.006 N1  WZF 12 
WZF N2  N2  N 0 1 Y N N N N N -5.752 -3.956  8.880 -5.325 -1.058 -0.004 N2  WZF 13 
WZF C3  C12 C 0 1 Y N N N N N -6.821 -6.093  9.035 -2.984 -1.029 0.003  C3  WZF 14 
WZF N3  N3  N 0 1 Y N N N N N -4.524 -5.898  8.176 -4.229 0.993  0.001  N3  WZF 15 
WZF C1  C13 C 0 1 Y N N N N N -4.654 -4.550  8.345 -5.335 0.274  -0.006 C1  WZF 16 
WZF C2  C14 C 0 1 Y N N N N N -6.817 -4.693  9.185 -4.198 -1.739 0.000  C2  WZF 17 
WZF O1  O1  O 0 1 N N N N N N -6.490 -10.246 8.503 0.527  1.150  0.002  O1  WZF 18 
WZF C15 C15 C 0 1 Y N N N N N -5.540 -8.063  8.344 -1.837 1.118  0.004  C15 WZF 19 
WZF C16 C16 C 0 1 Y N N N N N -5.634 -6.660  8.530 -3.033 0.390  0.001  C16 WZF 20 
WZF H4  H1  H 0 1 N N N N N N -8.819 -6.536  9.749 -1.698 -2.762 0.009  H4  WZF 21 
WZF H14 H2  H 0 1 N N N N N N -4.602 -11.257 7.421 4.342  0.478  -2.134 H14 WZF 22 
WZF H5  H3  H 0 1 N N N N N N -8.651 -8.942  9.371 0.359  -1.458 0.006  H5  WZF 23 
WZF H11 H4  H 0 1 N N N N N N -5.104 -13.837 3.261 6.439  -0.815 2.130  H11 WZF 24 
WZF H7  H5  H 0 1 N N N N N N -8.450 -10.442 7.799 1.779  -0.233 -0.888 H7  WZF 25 
WZF H6  H6  H 0 1 N N N N N N -7.517 -11.972 7.917 1.781  -0.230 0.892  H6  WZF 26 
WZF H9  H7  H 0 1 N N N N N N -6.674 -9.708  6.080 2.896  1.981  -0.892 H9  WZF 27 
WZF H8  H8  H 0 1 N N N N N N -7.889 -10.928 5.571 2.898  1.984  0.888  H8  WZF 28 
WZF H10 H9  H 0 1 N N N N N N -6.905 -12.317 3.975 4.346  0.482  2.131  H10 WZF 29 
WZF H12 H10 H 0 1 N N N N N N -3.085 -14.081 4.635 7.481  -1.470 -0.002 H12 WZF 30 
WZF H13 H11 H 0 1 N N N N N N -2.816 -12.741 6.654 6.430  -0.827 -2.135 H13 WZF 31 
WZF H2  H12 H 0 1 N N N N N N -2.880 -4.336  7.597 -6.582 1.899  -0.001 H2  WZF 32 
WZF H1  H13 H 0 1 N N N N N N -3.921 -3.126  7.256 -7.378 0.419  -0.011 H1  WZF 33 
WZF H3  H14 H 0 1 N N N N N N -7.704 -4.203  9.558 -4.206 -2.819 0.002  H3  WZF 34 
WZF H15 H15 H 0 1 N N N N N N -4.633 -8.492  7.944 -1.858 2.198  0.002  H15 WZF 35 
# 
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 
WZF C11 C10 DOUB Y N 1  
WZF C11 C12 SING Y N 2  
WZF C10 C9  SING Y N 3  
WZF C12 C13 DOUB Y N 4  
WZF C9  C8  SING N N 5  
WZF C9  C14 DOUB Y N 6  
WZF C13 C14 SING Y N 7  
WZF C8  C7  SING N N 8  
WZF C7  O1  SING N N 9  
WZF N1  C1  SING N N 10 
WZF N3  C1  DOUB Y N 11 
WZF N3  C16 SING Y N 12 
WZF C15 C16 DOUB Y N 13 
WZF C15 C6  SING Y N 14 
WZF C1  N2  SING Y N 15 
WZF O1  C6  SING N N 16 
WZF C16 C3  SING Y N 17 
WZF C6  C5  DOUB Y N 18 
WZF N2  C2  DOUB Y N 19 
WZF C3  C2  SING Y N 20 
WZF C3  C4  DOUB Y N 21 
WZF C5  C4  SING Y N 22 
WZF C4  H4  SING N N 23 
WZF C14 H14 SING N N 24 
WZF C5  H5  SING N N 25 
WZF C11 H11 SING N N 26 
WZF C7  H7  SING N N 27 
WZF C7  H6  SING N N 28 
WZF C8  H9  SING N N 29 
WZF C8  H8  SING N N 30 
WZF C10 H10 SING N N 31 
WZF C12 H12 SING N N 32 
WZF C13 H13 SING N N 33 
WZF N1  H2  SING N N 34 
WZF N1  H1  SING N N 35 
WZF C2  H3  SING N N 36 
WZF C15 H15 SING N N 37 
# 
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 
WZF InChI            InChI                1.06  "InChI=1S/C16H15N3O/c17-16-18-11-13-6-7-14(10-15(13)19-16)20-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H2,17,18,19)" 
WZF InChIKey         InChI                1.06  OERLCDQFGMSRQW-UHFFFAOYSA-N                                                                                       
WZF SMILES_CANONICAL CACTVS               3.385 "Nc1ncc2ccc(OCCc3ccccc3)cc2n1"                                                                                    
WZF SMILES           CACTVS               3.385 "Nc1ncc2ccc(OCCc3ccccc3)cc2n1"                                                                                    
WZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCOc2ccc3cnc(nc3c2)N"                                                                                  
WZF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCOc2ccc3cnc(nc3c2)N"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           WZF 
_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        "7-(2-phenylethoxy)quinazolin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WZF "Create component" 2023-05-24 PDBE 
WZF "Initial release"  2024-06-12 RCSB 
# 
