data_A1H90
# 
_chem_comp.id                                    A1H90 
_chem_comp.name                                  "N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 Cl2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-30 
_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                        465.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H90 
_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        9F3V 
_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 
A1H90 C1  C1  C  0 1 N N N N N N -17.299 -18.083 3.123  -8.358 2.143  0.700  C1  A1H90 1  
A1H90 C2  C2  C  0 1 N N N N N N -15.820 -18.024 2.937  -7.165 1.335  1.214  C2  A1H90 2  
A1H90 C3  C3  C  0 1 N N N N N N -13.785 -16.788 2.801  -8.255 -0.671 0.406  C3  A1H90 3  
A1H90 C7  C4  C  0 1 Y N N N N N -15.673 -12.418 3.128  -2.985 -0.162 -0.558 C7  A1H90 4  
A1H90 C10 C5  C  0 1 Y N N N N N -14.645 -8.116  4.670  0.842  2.526  -1.060 C10 A1H90 5  
A1H90 C11 C6  C  0 1 Y N N N N N -15.602 -8.203  2.606  1.174  0.329  -0.420 C11 A1H90 6  
A1H90 C12 C7  C  0 1 Y N N N N N -15.969 -6.167  1.263  3.395  -0.458 0.069  C12 A1H90 7  
A1H90 C13 C8  C  0 1 Y N N N N N -14.803 -5.463  1.559  3.846  0.821  0.365  C13 A1H90 8  
A1H90 C14 C9  C  0 1 Y N N N N N -14.721 -4.096  1.335  5.203  1.059  0.510  C14 A1H90 9  
A1H90 C15 C10 C  0 1 N N N N N N -12.375 -4.003  1.799  4.658  3.333  0.941  C15 A1H90 10 
A1H90 C16 C11 C  0 1 Y N N N N N -15.866 -3.421  0.900  6.110  0.018  0.359  C16 A1H90 11 
A1H90 C19 C12 C  0 1 Y N N N N N -15.678 -9.638  2.706  -0.227 0.132  -0.458 C19 A1H90 12 
A1H90 C20 C13 C  0 1 Y N N N N N -16.209 -10.516 1.723  -0.810 -1.103 -0.148 C20 A1H90 13 
A1H90 C21 C14 C  0 1 Y N N N N N -16.196 -11.876 1.922  -2.167 -1.243 -0.200 C21 A1H90 14 
A1H90 C22 C15 C  0 1 N N N N N N -17.407 -12.385 -0.083 -1.846 -3.505 0.458  C22 A1H90 15 
A1H90 C4  C16 C  0 1 N N N N N N -13.323 -17.087 1.392  -8.524 -1.200 1.816  C4  A1H90 16 
A1H90 C5  C17 C  0 1 N N N N N N -15.643 -15.937 4.156  -6.597 0.442  -0.963 C5  A1H90 17 
A1H90 C6  C18 C  0 1 N N N N N N -15.163 -14.510 4.255  -5.113 0.816  -0.969 C6  A1H90 18 
A1H90 N1  N1  N  0 1 N N N N N N -15.241 -16.674 2.952  -7.015 0.117  0.407  N1  A1H90 19 
A1H90 O1  O1  O  0 1 N N N N N N -15.727 -13.778 3.177  -4.333 -0.324 -0.602 O1  A1H90 20 
A1H90 C8  C19 C  0 1 Y N N N N N -15.159 -11.591 4.081  -2.437 1.065  -0.861 C8  A1H90 21 
A1H90 C9  C20 C  0 1 Y N N N N N -15.133 -10.194 3.881  -1.047 1.230  -0.815 C9  A1H90 22 
A1H90 N2  N2  N  0 1 Y N N N N N -14.617 -9.407  4.888  -0.463 2.403  -1.106 N2  A1H90 23 
A1H90 N3  N3  N  0 1 Y N N N N N -15.095 -7.461  3.587  1.647  1.528  -0.732 N3  A1H90 24 
A1H90 N4  N4  N  0 1 N N N N N N -16.094 -7.554  1.519  2.026  -0.702 -0.078 N4  A1H90 25 
A1H90 O2  O2  O  0 1 N N N N N N -13.605 -3.346  1.505  5.646  2.311  0.800  O2  A1H90 26 
A1H90 CL1 CL1 CL 0 0 N N N N N N -15.812 -1.705  0.678  7.810  0.317  0.541  CL1 A1H90 27 
A1H90 C17 C21 C  0 1 Y N N N N N -17.050 -4.084  0.693  5.660  -1.256 0.064  C17 A1H90 28 
A1H90 C18 C22 C  0 1 Y N N N N N -17.105 -5.449  0.906  4.307  -1.496 -0.087 C18 A1H90 29 
A1H90 CL2 CL2 CL 0 0 N N N N N N -18.593 -6.279  0.604  3.746  -3.096 -0.458 CL2 A1H90 30 
A1H90 O3  O3  O  0 1 N N N N N N -16.689 -12.830 1.076  -2.732 -2.443 0.100  O3  A1H90 31 
A1H90 H1  H1  H  0 1 N N N N N N -17.631 -19.131 3.096  -8.159 2.479  -0.317 H1  A1H90 32 
A1H90 H2  H2  H  0 1 N N N N N N -17.564 -17.639 4.094  -9.251 1.518  0.708  H2  A1H90 33 
A1H90 H3  H3  H  0 1 N N N N N N -17.793 -17.522 2.316  -8.516 3.009  1.344  H3  A1H90 34 
A1H90 H4  H4  H  0 1 N N N N N N -15.580 -18.486 1.968  -6.259 1.936  1.138  H4  A1H90 35 
A1H90 H5  H5  H  0 1 N N N N N N -15.352 -18.604 3.746  -7.333 1.062  2.256  H5  A1H90 36 
A1H90 H6  H6  H  0 1 N N N N N N -13.434 -17.598 3.457  -8.152 -1.509 -0.283 H6  A1H90 37 
A1H90 H7  H7  H  0 1 N N N N N N -13.331 -15.837 3.117  -9.086 -0.040 0.090  H7  A1H90 38 
A1H90 H8  H8  H  0 1 N N N N N N -14.255 -7.497  5.465  1.278  3.484  -1.300 H8  A1H90 39 
A1H90 H9  H9  H  0 1 N N N N N N -13.952 -5.988  1.968  3.139  1.629  0.482  H9  A1H90 40 
A1H90 H10 H10 H  0 1 N N N N N N -11.576 -3.255  1.906  4.098  3.428  0.010  H10 A1H90 41 
A1H90 H11 H11 H  0 1 N N N N N N -12.476 -4.568  2.738  3.976  3.070  1.749  H11 A1H90 42 
A1H90 H12 H12 H  0 1 N N N N N N -12.124 -4.694  0.981  5.145  4.280  1.171  H12 A1H90 43 
A1H90 H13 H13 H  0 1 N N N N N N -16.626 -10.112 0.813  -0.189 -1.942 0.129  H13 A1H90 44 
A1H90 H14 H14 H  0 1 N N N N N N -17.741 -13.257 -0.665 -1.162 -3.702 -0.367 H14 A1H90 45 
A1H90 H15 H15 H  0 1 N N N N N N -18.282 -11.797 0.231  -1.277 -3.220 1.343  H15 A1H90 46 
A1H90 H16 H16 H  0 1 N N N N N N -16.749 -11.760 -0.704 -2.425 -4.404 0.672  H16 A1H90 47 
A1H90 H17 H17 H  0 1 N N N N N N -12.225 -17.155 1.372  -7.693 -1.831 2.132  H17 A1H90 48 
A1H90 H18 H18 H  0 1 N N N N N N -13.755 -18.042 1.059  -8.627 -0.361 2.505  H18 A1H90 49 
A1H90 H19 H19 H  0 1 N N N N N N -13.653 -16.281 0.719  -9.444 -1.784 1.816  H19 A1H90 50 
A1H90 H20 H20 H  0 1 N N N N N N -16.742 -15.924 4.190  -7.184 1.282  -1.333 H20 A1H90 51 
A1H90 H21 H21 H  0 1 N N N N N N -15.255 -16.483 5.029  -6.756 -0.423 -1.607 H21 A1H90 52 
A1H90 H22 H22 H  0 1 N N N N N N -14.065 -14.481 4.191  -4.825 1.147  -1.966 H22 A1H90 53 
A1H90 H23 H23 H  0 1 N N N N N N -15.487 -14.074 5.211  -4.938 1.620  -0.254 H23 A1H90 54 
A1H90 H25 H25 H  0 1 N N N N N N -14.768 -12.008 4.997  -3.075 1.893  -1.132 H25 A1H90 55 
A1H90 H26 H26 H  0 1 N N N N N N -16.586 -8.102  0.842  1.674  -1.596 0.060  H26 A1H90 56 
A1H90 H27 H27 H  0 1 N N N N N N -17.928 -3.546  0.368  6.367  -2.063 -0.053 H27 A1H90 57 
# 
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 
A1H90 C22 O3  SING N N 1  
A1H90 CL2 C18 SING N N 2  
A1H90 CL1 C16 SING N N 3  
A1H90 C17 C16 DOUB Y N 4  
A1H90 C17 C18 SING Y N 5  
A1H90 C16 C14 SING Y N 6  
A1H90 C18 C12 DOUB Y N 7  
A1H90 O3  C21 SING N N 8  
A1H90 C12 N4  SING N N 9  
A1H90 C12 C13 SING Y N 10 
A1H90 C14 O2  SING N N 11 
A1H90 C14 C13 DOUB Y N 12 
A1H90 C4  C3  SING N N 13 
A1H90 O2  C15 SING N N 14 
A1H90 N4  C11 SING N N 15 
A1H90 C20 C21 DOUB Y N 16 
A1H90 C20 C19 SING Y N 17 
A1H90 C21 C7  SING Y N 18 
A1H90 C11 C19 SING Y N 19 
A1H90 C11 N3  DOUB Y N 20 
A1H90 C19 C9  DOUB Y N 21 
A1H90 C3  N1  SING N N 22 
A1H90 C2  N1  SING N N 23 
A1H90 C2  C1  SING N N 24 
A1H90 N1  C5  SING N N 25 
A1H90 C7  O1  SING N N 26 
A1H90 C7  C8  DOUB Y N 27 
A1H90 O1  C6  SING N N 28 
A1H90 N3  C10 SING Y N 29 
A1H90 C9  C8  SING Y N 30 
A1H90 C9  N2  SING Y N 31 
A1H90 C5  C6  SING N N 32 
A1H90 C10 N2  DOUB Y N 33 
A1H90 C1  H1  SING N N 34 
A1H90 C1  H2  SING N N 35 
A1H90 C1  H3  SING N N 36 
A1H90 C2  H4  SING N N 37 
A1H90 C2  H5  SING N N 38 
A1H90 C3  H6  SING N N 39 
A1H90 C3  H7  SING N N 40 
A1H90 C10 H8  SING N N 41 
A1H90 C13 H9  SING N N 42 
A1H90 C15 H10 SING N N 43 
A1H90 C15 H11 SING N N 44 
A1H90 C15 H12 SING N N 45 
A1H90 C20 H13 SING N N 46 
A1H90 C22 H14 SING N N 47 
A1H90 C22 H15 SING N N 48 
A1H90 C22 H16 SING N N 49 
A1H90 C4  H17 SING N N 50 
A1H90 C4  H18 SING N N 51 
A1H90 C4  H19 SING N N 52 
A1H90 C5  H20 SING N N 53 
A1H90 C5  H21 SING N N 54 
A1H90 C6  H22 SING N N 55 
A1H90 C6  H23 SING N N 56 
A1H90 C8  H25 SING N N 57 
A1H90 N4  H26 SING N N 58 
A1H90 C17 H27 SING N N 59 
# 
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 
A1H90 InChI            InChI                1.06  "InChI=1S/C22H26Cl2N4O3/c1-5-28(6-2)7-8-31-21-11-17-14(9-20(21)30-4)22(26-13-25-17)27-18-12-19(29-3)16(24)10-15(18)23/h9-13H,5-8H2,1-4H3,(H,25,26,27)" 
A1H90 InChIKey         InChI                1.06  YEUBZDYIRNCXGP-UHFFFAOYSA-N                                                                                                                            
A1H90 SMILES_CANONICAL CACTVS               3.385 "CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC"                                                                                                      
A1H90 SMILES           CACTVS               3.385 "CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC"                                                                                                      
A1H90 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCOc1cc2c(cc1OC)c(ncn2)Nc3cc(c(cc3Cl)Cl)OC"                                                                                                    
A1H90 SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)CCOc1cc2c(cc1OC)c(ncn2)Nc3cc(c(cc3Cl)Cl)OC"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1H90 
_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        "~{N}-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-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 
A1H90 "Create component" 2024-04-30 PDBE 
A1H90 "Initial release"  2024-11-06 RCSB 
# 
