data_A1BLD
# 
_chem_comp.id                                    A1BLD 
_chem_comp.name                                  "(3P)-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 Cl F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-13 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        416.876 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLD 
_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        9EK5 
_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_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 
A1BLD C1  C1  C  0 1 N N N N N N -25.019 24.291 -6.150  -1.857 1.337  -4.182 C1  A1BLD 1  
A1BLD C2  C2  C  0 1 N N N N N N -23.817 23.714 -6.821  -2.638 1.130  -2.883 C2  A1BLD 2  
A1BLD O1  O1  O  0 1 N N N N N N -24.210 23.059 -8.044  -1.722 0.973  -1.797 O1  A1BLD 3  
A1BLD C3  C3  C  0 1 Y N N N N N -23.190 22.451 -8.733  -2.257 0.778  -0.562 C3  A1BLD 4  
A1BLD C4  C4  C  0 1 Y N N N N N -21.875 22.488 -8.294  -3.632 0.738  -0.399 C4  A1BLD 5  
A1BLD C5  C5  C  0 1 Y N N N N N -20.892 21.908 -9.045  -4.174 0.540  0.858  C5  A1BLD 6  
A1BLD CL1 CL1 CL 0 0 N N N N N N -19.267 22.018 -8.447  -5.898 0.491  1.060  CL1 A1BLD 7  
A1BLD C6  C6  C  0 1 Y N N N N N -21.167 21.235 -10.225 -3.346 0.379  1.955  C6  A1BLD 8  
A1BLD C7  C7  C  0 1 Y N N N N N -22.476 21.157 -10.653 -1.973 0.417  1.800  C7  A1BLD 9  
A1BLD C8  C8  C  0 1 Y N N N N N -23.479 21.787 -9.930  -1.423 0.611  0.541  C8  A1BLD 10 
A1BLD N1  N1  N  0 1 N N N N N N -24.850 21.729 -10.385 -0.030 0.650  0.382  N1  A1BLD 11 
A1BLD C9  C9  C  0 1 N N N N N N -25.357 22.923 -10.928 0.624  1.831  0.485  C9  A1BLD 12 
A1BLD O2  O2  O  0 1 N N N N N N -24.643 23.912 -11.020 0.026  2.867  0.709  O2  A1BLD 13 
A1BLD C10 C10 C  0 1 Y N N N N N -26.731 22.818 -11.396 2.084  1.812  0.315  C10 A1BLD 14 
A1BLD C11 C11 C  0 1 Y N N N N N -27.387 23.913 -11.992 2.850  2.973  0.402  C11 A1BLD 15 
A1BLD C12 C12 C  0 1 Y N N N N N -28.673 23.784 -12.393 4.218  2.899  0.235  C12 A1BLD 16 
A1BLD F1  F1  F  0 1 N N N N N N -29.288 24.869 -12.954 4.965  4.021  0.319  F1  A1BLD 17 
A1BLD C13 C13 C  0 1 Y N N N N N -29.387 22.599 -12.245 4.833  1.678  -0.019 C13 A1BLD 18 
A1BLD C14 C14 C  0 1 Y N N N N N -28.780 21.521 -11.662 4.092  0.521  -0.109 C14 A1BLD 19 
A1BLD C15 C15 C  0 1 Y N N N N N -27.437 21.599 -11.227 2.707  0.571  0.057  C15 A1BLD 20 
A1BLD N2  N2  N  0 1 N N N N N N -26.835 20.477 -10.650 1.940  -0.546 -0.024 N2  A1BLD 21 
A1BLD C16 C16 C  0 1 N N N N N N -25.605 20.567 -10.266 0.652  -0.500 0.131  C16 A1BLD 22 
A1BLD C17 C17 C  0 1 N N N N N N -24.947 19.362 -9.637  -0.126 -1.786 0.032  C17 A1BLD 23 
A1BLD N3  N3  N  0 1 N N N N N N -24.472 19.675 -8.287  0.795  -2.897 -0.241 N3  A1BLD 24 
A1BLD C18 C18 C  0 1 N N N N N N -25.582 20.161 -7.477  1.698  -3.124 0.896  C18 A1BLD 25 
A1BLD C19 C19 C  0 1 N N N N N N -25.182 20.408 -6.011  2.692  -4.233 0.541  C19 A1BLD 26 
A1BLD N4  N4  N  0 1 N N N N N N -24.633 19.210 -5.380  1.955  -5.459 0.204  N4  A1BLD 27 
A1BLD C20 C20 C  0 1 N N N N N N -23.488 18.768 -6.177  1.052  -5.231 -0.933 C20 A1BLD 28 
A1BLD C21 C21 C  0 1 N N N N N N -23.880 18.506 -7.647  0.058  -4.123 -0.578 C21 A1BLD 29 
A1BLD H1  H1  H  0 1 N N N N N N -24.715 24.790 -5.218  -1.221 0.472  -4.366 H1  A1BLD 30 
A1BLD H2  H2  H  0 1 N N N N N N -25.496 25.023 -6.818  -2.556 1.457  -5.010 H2  A1BLD 31 
A1BLD H3  H3  H  0 1 N N N N N N -25.732 23.486 -5.919  -1.239 2.231  -4.096 H3  A1BLD 32 
A1BLD H4  H4  H  0 1 N N N N N N -23.340 22.983 -6.152  -3.274 1.996  -2.699 H4  A1BLD 33 
A1BLD H5  H5  H  0 1 N N N N N N -23.104 24.520 -7.051  -3.256 0.236  -2.969 H5  A1BLD 34 
A1BLD H6  H6  H  0 1 N N N N N N -21.629 22.974 -7.361  -4.281 0.864  -1.253 H6  A1BLD 35 
A1BLD H7  H7  H  0 1 N N N N N N -20.372 20.781 -10.798 -3.773 0.223  2.935  H7  A1BLD 36 
A1BLD H8  H8  H  0 1 N N N N N N -22.720 20.606 -11.550 -1.329 0.292  2.658  H8  A1BLD 37 
A1BLD H9  H9  H  0 1 N N N N N N -26.867 24.850 -12.128 2.377  3.924  0.599  H9  A1BLD 38 
A1BLD H10 H10 H  0 1 N N N N N N -30.409 22.531 -12.587 5.904  1.637  -0.148 H10 A1BLD 39 
A1BLD H11 H11 H  0 1 N N N N N N -29.332 20.602 -11.533 4.581  -0.422 -0.308 H11 A1BLD 40 
A1BLD H12 H12 H  0 1 N N N N N N -25.676 18.541 -9.581  -0.646 -1.969 0.973  H12 A1BLD 41 
A1BLD H13 H13 H  0 1 N N N N N N -24.093 19.052 -10.257 -0.854 -1.710 -0.776 H13 A1BLD 42 
A1BLD H14 H14 H  0 1 N N N N N N -25.945 21.106 -7.907  2.242  -2.206 1.117  H14 A1BLD 43 
A1BLD H15 H15 H  0 1 N N N N N N -26.389 19.414 -7.501  1.117  -3.423 1.768  H15 A1BLD 44 
A1BLD H16 H16 H  0 1 N N N N N N -24.424 21.204 -5.980  3.292  -3.923 -0.315 H16 A1BLD 45 
A1BLD H17 H17 H  0 1 N N N N N N -26.072 20.728 -5.450  3.344  -4.423 1.393  H17 A1BLD 46 
A1BLD H18 H18 H  0 1 N N N N N N -25.327 18.491 -5.354  1.448  -5.807 1.004  H18 A1BLD 47 
A1BLD H19 H19 H  0 1 N N N N N N -23.090 17.839 -5.744  1.633  -4.933 -1.805 H19 A1BLD 48 
A1BLD H20 H20 H  0 1 N N N N N N -22.712 19.547 -6.149  0.508  -6.150 -1.155 H20 A1BLD 49 
A1BLD H21 H21 H  0 1 N N N N N N -24.608 17.682 -7.676  -0.542 -4.432 0.278  H21 A1BLD 50 
A1BLD H22 H22 H  0 1 N N N N N N -22.978 18.218 -8.206  -0.594 -3.932 -1.430 H22 A1BLD 51 
# 
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 
A1BLD F1  C12 SING N N 1  
A1BLD C12 C13 DOUB Y N 2  
A1BLD C12 C11 SING Y N 3  
A1BLD C13 C14 SING Y N 4  
A1BLD C11 C10 DOUB Y N 5  
A1BLD C14 C15 DOUB Y N 6  
A1BLD C10 C15 SING Y N 7  
A1BLD C10 C9  SING N N 8  
A1BLD C15 N2  SING N N 9  
A1BLD O2  C9  DOUB N N 10 
A1BLD C9  N1  SING N N 11 
A1BLD C7  C6  DOUB Y N 12 
A1BLD C7  C8  SING Y N 13 
A1BLD N2  C16 DOUB N N 14 
A1BLD N1  C16 SING N N 15 
A1BLD N1  C8  SING N N 16 
A1BLD C16 C17 SING N N 17 
A1BLD C6  C5  SING Y N 18 
A1BLD C8  C3  DOUB Y N 19 
A1BLD C17 N3  SING N N 20 
A1BLD C5  CL1 SING N N 21 
A1BLD C5  C4  DOUB Y N 22 
A1BLD C3  C4  SING Y N 23 
A1BLD C3  O1  SING N N 24 
A1BLD N3  C21 SING N N 25 
A1BLD N3  C18 SING N N 26 
A1BLD O1  C2  SING N N 27 
A1BLD C21 C20 SING N N 28 
A1BLD C18 C19 SING N N 29 
A1BLD C2  C1  SING N N 30 
A1BLD C20 N4  SING N N 31 
A1BLD C19 N4  SING N N 32 
A1BLD C1  H1  SING N N 33 
A1BLD C1  H2  SING N N 34 
A1BLD C1  H3  SING N N 35 
A1BLD C2  H4  SING N N 36 
A1BLD C2  H5  SING N N 37 
A1BLD C4  H6  SING N N 38 
A1BLD C6  H7  SING N N 39 
A1BLD C7  H8  SING N N 40 
A1BLD C11 H9  SING N N 41 
A1BLD C13 H10 SING N N 42 
A1BLD C14 H11 SING N N 43 
A1BLD C17 H12 SING N N 44 
A1BLD C17 H13 SING N N 45 
A1BLD C18 H14 SING N N 46 
A1BLD C18 H15 SING N N 47 
A1BLD C19 H16 SING N N 48 
A1BLD C19 H17 SING N N 49 
A1BLD N4  H18 SING N N 50 
A1BLD C20 H19 SING N N 51 
A1BLD C20 H20 SING N N 52 
A1BLD C21 H21 SING N N 53 
A1BLD C21 H22 SING N N 54 
# 
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 
A1BLD SMILES           ACDLabs              14.52   "Clc1ccc(N2C(CN3CCNCC3)=Nc3ccc(F)cc3C2=O)c(OCC)c1"                                                                                                 
A1BLD InChI            InChI                1.06    "InChI=1S/C21H22ClFN4O2/c1-2-29-19-11-14(22)3-6-18(19)27-20(13-26-9-7-24-8-10-26)25-17-5-4-15(23)12-16(17)21(27)28/h3-6,11-12,24H,2,7-10,13H2,1H3" 
A1BLD InChIKey         InChI                1.06    IKQWOCVGRWGJLP-UHFFFAOYSA-N                                                                                                                        
A1BLD SMILES_CANONICAL CACTVS               3.385   "CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4"                                                                                                   
A1BLD SMILES           CACTVS               3.385   "CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4"                                                                                                   
A1BLD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl"                                                                                                   
A1BLD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl"                                                                                                   
# 
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 
A1BLD "SYSTEMATIC NAME" ACDLabs              14.52   "(3P)-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-one" 
A1BLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(4-chloranyl-2-ethoxy-phenyl)-6-fluoranyl-2-(piperazin-1-ylmethyl)quinazolin-4-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 
A1BLD "Create component" 2024-12-13 RCSB 
A1BLD "Initial release"  2025-08-27 RCSB 
# 
