data_A1D6D
# 
_chem_comp.id                                    A1D6D 
_chem_comp.name                                  "4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H12 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                     2024-02-28 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        358.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6D 
_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        8YEM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6D N12  N1  N  0 1 N N N N N N 14.673 -8.748  20.727 0.238  -0.043 1.149  N12  A1D6D 1  
A1D6D C13  C1  C  0 1 N N N N N N 15.607 -9.813  20.598 0.341  0.586  2.474  C13  A1D6D 2  
A1D6D C17  C2  C  0 1 Y N N N N N 14.413 -8.612  18.298 2.554  0.456  0.708  C17  A1D6D 3  
A1D6D C20  C3  C  0 1 Y N N N N N 13.940 -5.874  18.365 2.692  -1.670 -1.069 C20  A1D6D 4  
A1D6D C21  C4  C  0 1 Y N N N N N 13.936 -6.534  17.133 3.812  -0.887 -0.830 C21  A1D6D 5  
A1D6D C22  C5  C  0 1 Y N N N N N 14.163 -7.904  17.091 3.744  0.177  0.058  C22  A1D6D 6  
A1D6D C24  C6  C  0 1 N N N N N N 12.409 -5.836  15.508 4.981  -2.271 -2.370 C24  A1D6D 7  
A1D6D C01  C7  C  0 1 Y N N N N N 10.575 -7.449  21.460 -1.689 2.653  -1.485 C01  A1D6D 8  
A1D6D C02  C8  C  0 1 Y N N N N N 10.195 -7.072  22.742 -2.930 2.308  -2.018 C02  A1D6D 9  
A1D6D C03  C9  C  0 1 Y N N N N N 11.122 -7.120  23.774 -3.524 1.122  -1.703 C03  A1D6D 10 
A1D6D C04  C10 C  0 1 Y N N N N N 12.458 -7.540  23.526 -2.880 0.235  -0.830 C04  A1D6D 11 
A1D6D C05  C11 C  0 1 Y N N N N N 12.839 -7.908  22.266 -1.620 0.586  -0.289 C05  A1D6D 12 
A1D6D C06  C12 C  0 1 Y N N N N N 11.871 -7.873  21.217 -1.035 1.811  -0.631 C06  A1D6D 13 
A1D6D C07  C13 C  0 1 Y N N N N N 14.195 -8.325  22.049 -0.990 -0.328 0.590  C07  A1D6D 14 
A1D6D C09  C14 C  0 1 Y N N N N N 14.601 -7.982  24.322 -2.793 -1.753 0.331  C09  A1D6D 15 
A1D6D C14  C15 C  0 1 N N N N N N 15.264 -10.750 19.409 1.416  1.642  2.435  C14  A1D6D 16 
A1D6D C18  C16 C  0 1 Y N N N N N 14.423 -7.966  19.510 1.431  -0.337 0.467  C18  A1D6D 17 
A1D6D C19  C17 C  0 1 Y N N N N N 14.178 -6.572  19.542 1.502  -1.395 -0.421 C19  A1D6D 18 
A1D6D F25  F1  F  0 1 N N N N N N 9.689  -7.422  20.435 -1.124 3.833  -1.821 F25  A1D6D 19 
A1D6D N08  N2  N  0 1 Y N N N N N 15.014 -8.343  23.101 -1.613 -1.467 0.862  N08  A1D6D 20 
A1D6D N10  N3  N  0 1 Y N N N N N 13.360 -7.588  24.544 -3.422 -0.944 -0.489 N10  A1D6D 21 
A1D6D N16  N4  N  0 1 N N N N N N 14.667 -10.073 18.276 2.464  1.527  1.597  N16  A1D6D 22 
A1D6D O15  O1  O  0 1 N N N N N N 15.478 -11.920 19.404 1.336  2.606  3.167  O15  A1D6D 23 
A1D6D O23  O2  O  0 1 N N N N N N 13.724 -5.794  15.964 4.981  -1.162 -1.469 O23  A1D6D 24 
A1D6D CL11 CL1 CL 0 0 N N N N N N 15.734 -8.017  25.689 -3.540 -3.267 0.739  CL11 A1D6D 25 
A1D6D H131 H1  H  0 0 N N N N N N 15.603 -10.403 21.527 -0.612 1.046  2.735  H131 A1D6D 26 
A1D6D H132 H2  H  0 0 N N N N N N 16.609 -9.388  20.437 0.597  -0.170 3.217  H132 A1D6D 27 
A1D6D H201 H3  H  0 0 N N N N N N 13.756 -4.810  18.402 2.750  -2.495 -1.764 H201 A1D6D 28 
A1D6D H221 H4  H  0 0 N N N N N N 14.150 -8.428  16.147 4.618  0.785  0.242  H221 A1D6D 29 
A1D6D H243 H5  H  0 0 N N N N N N 12.319 -5.235  14.591 4.722  -3.181 -1.827 H243 A1D6D 30 
A1D6D H242 H6  H  0 0 N N N N N N 12.129 -6.878  15.293 4.250  -2.098 -3.159 H242 A1D6D 31 
A1D6D H241 H7  H  0 0 N N N N N N 11.740 -5.429  16.280 5.972  -2.381 -2.810 H241 A1D6D 32 
A1D6D H021 H8  H  0 0 N N N N N N 9.184  -6.744  22.934 -3.428 2.990  -2.690 H021 A1D6D 33 
A1D6D H031 H9  H  0 0 N N N N N N 10.826 -6.836  24.773 -4.486 0.868  -2.123 H031 A1D6D 34 
A1D6D H061 H10 H  0 0 N N N N N N 12.153 -8.181  20.221 -0.074 2.088  -0.224 H061 A1D6D 35 
A1D6D H191 H11 H  0 0 N N N N N N 14.176 -6.049  20.487 0.630  -2.005 -0.607 H191 A1D6D 36 
A1D6D H161 H12 H  0 0 N N N N N N 14.421 -10.601 17.463 3.164  2.199  1.611  H161 A1D6D 37 
# 
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 
A1D6D C24 O23  SING N N 1  
A1D6D O23 C21  SING N N 2  
A1D6D C22 C21  DOUB Y N 3  
A1D6D C22 C17  SING Y N 4  
A1D6D C21 C20  SING Y N 5  
A1D6D N16 C17  SING N N 6  
A1D6D N16 C14  SING N N 7  
A1D6D C17 C18  DOUB Y N 8  
A1D6D C20 C19  DOUB Y N 9  
A1D6D O15 C14  DOUB N N 10 
A1D6D C14 C13  SING N N 11 
A1D6D C18 C19  SING Y N 12 
A1D6D C18 N12  SING N N 13 
A1D6D F25 C01  SING N N 14 
A1D6D C13 N12  SING N N 15 
A1D6D N12 C07  SING N N 16 
A1D6D C06 C01  DOUB Y N 17 
A1D6D C06 C05  SING Y N 18 
A1D6D C01 C02  SING Y N 19 
A1D6D C07 C05  DOUB Y N 20 
A1D6D C07 N08  SING Y N 21 
A1D6D C05 C04  SING Y N 22 
A1D6D C02 C03  DOUB Y N 23 
A1D6D N08 C09  DOUB Y N 24 
A1D6D C04 C03  SING Y N 25 
A1D6D C04 N10  DOUB Y N 26 
A1D6D C09 N10  SING Y N 27 
A1D6D C09 CL11 SING N N 28 
A1D6D C13 H131 SING N N 29 
A1D6D C13 H132 SING N N 30 
A1D6D C20 H201 SING N N 31 
A1D6D C22 H221 SING N N 32 
A1D6D C24 H243 SING N N 33 
A1D6D C24 H242 SING N N 34 
A1D6D C24 H241 SING N N 35 
A1D6D C02 H021 SING N N 36 
A1D6D C03 H031 SING N N 37 
A1D6D C06 H061 SING N N 38 
A1D6D C19 H191 SING N N 39 
A1D6D N16 H161 SING N N 40 
# 
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 
A1D6D InChI            InChI                1.06  "InChI=1S/C17H12ClFN4O2/c1-25-10-3-5-14-13(7-10)20-15(24)8-23(14)16-11-6-9(19)2-4-12(11)21-17(18)22-16/h2-7H,8H2,1H3,(H,20,24)" 
A1D6D InChIKey         InChI                1.06  CKELETCMFVMWNT-UHFFFAOYSA-N                                                                                                     
A1D6D SMILES_CANONICAL CACTVS               3.385 "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccc(F)cc34"                                                                                   
A1D6D SMILES           CACTVS               3.385 "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccc(F)cc34"                                                                                   
A1D6D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)NC(=O)CN2c3c4cc(ccc4nc(n3)Cl)F"                                                                                   
A1D6D SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)NC(=O)CN2c3c4cc(ccc4nc(n3)Cl)F"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D6D 
_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        "4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-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 
A1D6D "Create component" 2024-02-28 PDBC 
A1D6D "Initial release"  2025-02-26 RCSB 
# 
