data_A1CNG
# 
_chem_comp.id                                    A1CNG 
_chem_comp.name                                  "N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 Br F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-14 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        376.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNG 
_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        9Q0S 
_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 
A1CNG C10  C1  C  0 1 Y N N N N N 53.068 1.020  19.675 4.552  1.231  0.219  C10  A1CNG 1  
A1CNG C17  C2  C  0 1 Y N N N N N 52.267 0.724  26.302 -2.543 -0.330 -0.005 C17  A1CNG 2  
A1CNG C20  C3  C  0 1 Y N N N N N 52.763 -1.644 27.678 -3.061 2.295  -0.726 C20  A1CNG 3  
A1CNG C21  C4  C  0 1 Y N N N N N 52.527 -1.671 26.309 -1.755 1.864  -0.597 C21  A1CNG 4  
A1CNG C01  C5  C  0 1 N N N N N N 50.128 -1.698 18.423 5.585  -2.665 -0.619 C01  A1CNG 5  
A1CNG C02  C6  C  0 1 N N N N N N 50.613 -0.670 17.391 6.508  -1.826 0.275  C02  A1CNG 6  
A1CNG C04  C7  C  0 1 Y N N N N N 51.938 0.249  19.225 4.890  -0.097 0.059  C04  A1CNG 7  
A1CNG C05  C8  C  0 1 Y N N N N N 51.168 -0.453 20.111 3.896  -1.071 -0.103 C05  A1CNG 8  
A1CNG C07  C9  C  0 1 Y N N N N N 51.486 -0.430 21.498 2.573  -0.722 -0.109 C07  A1CNG 9  
A1CNG C08  C10 C  0 1 Y N N N N N 52.608 0.331  21.953 2.205  0.618  0.051  C08  A1CNG 10 
A1CNG C09  C11 C  0 1 Y N N N N N 53.384 1.044  21.076 3.204  1.608  0.217  C09  A1CNG 11 
A1CNG C12  C12 C  0 1 Y N N N N N 54.718 1.737  22.910 1.554  3.209  0.366  C12  A1CNG 12 
A1CNG C14  C13 C  0 1 Y N N N N N 52.905 0.328  23.329 0.851  1.029  0.053  C14  A1CNG 13 
A1CNG C16  C14 C  0 1 Y N N N N N 52.283 -0.483 25.628 -1.490 0.550  -0.236 C16  A1CNG 14 
A1CNG C18  C15 C  0 1 Y N N N N N 52.513 0.750  27.672 -3.849 0.109  -0.136 C18  A1CNG 15 
A1CNG C19  C16 C  0 1 Y N N N N N 52.761 -0.435 28.362 -4.106 1.419  -0.496 C19  A1CNG 16 
A1CNG F23  F1  F  0 1 N N N N N N 52.013 1.885  25.611 -2.290 -1.611 0.341  F23  A1CNG 17 
A1CNG N11  N1  N  0 1 Y N N N N N 54.451 1.757  21.571 2.826  2.887  0.373  N11  A1CNG 18 
A1CNG N13  N2  N  0 1 Y N N N N N 53.952 1.025  23.783 0.587  2.319  0.209  N13  A1CNG 19 
A1CNG N15  N3  N  0 1 N N N N N N 52.031 -0.458 24.204 -0.168 0.111  -0.105 N15  A1CNG 20 
A1CNG O03  O1  O  0 1 N N N N N N 51.631 0.237  17.819 6.206  -0.444 0.059  O03  A1CNG 21 
A1CNG O06  O2  O  0 1 N N N N N N 50.057 -1.216 19.721 4.230  -2.384 -0.253 O06  A1CNG 22 
A1CNG BR22 BR1 BR 0 0 N N N N N N 52.508 2.477  28.582 -5.282 -1.085 0.177  BR22 A1CNG 23 
A1CNG H101 H1  H  0 0 N N N N N N 53.670 1.573  18.969 5.323  1.975  0.349  H101 A1CNG 24 
A1CNG H201 H2  H  0 0 N N N N N N 52.948 -2.565 28.211 -3.266 3.317  -1.007 H201 A1CNG 25 
A1CNG H211 H3  H  0 0 N N N N N N 52.533 -2.610 25.776 -0.940 2.549  -0.778 H211 A1CNG 26 
A1CNG H011 H4  H  0 0 N N N N N N 49.124 -2.036 18.126 5.746  -2.401 -1.664 H011 A1CNG 27 
A1CNG H012 H5  H  0 0 N N N N N N 50.821 -2.552 18.410 5.793  -3.725 -0.471 H012 A1CNG 28 
A1CNG H021 H6  H  0 0 N N N N N N 51.004 -1.225 16.525 6.337  -2.081 1.321  H021 A1CNG 29 
A1CNG H022 H7  H  0 0 N N N N N N 49.743 -0.073 17.081 7.548  -2.021 0.014  H022 A1CNG 30 
A1CNG H071 H8  H  0 0 N N N N N N 50.884 -0.984 22.203 1.814  -1.480 -0.236 H071 A1CNG 31 
A1CNG H121 H9  H  0 0 N N N N N N 55.559 2.301  23.287 1.285  4.247  0.493  H121 A1CNG 32 
A1CNG H191 H10 H  0 0 N N N N N N 52.951 -0.413 29.425 -5.126 1.760  -0.597 H191 A1CNG 33 
A1CNG H151 H11 H  0 0 N N N N N N 51.265 -0.974 23.819 0.032  -0.838 -0.124 H151 A1CNG 34 
# 
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 
A1CNG C02  C01  SING N N 1  
A1CNG O03  C02  SING N N 2  
A1CNG C04  O03  SING N N 3  
A1CNG C05  C04  DOUB Y N 4  
A1CNG O06  C05  SING N N 5  
A1CNG C07  C05  SING Y N 6  
A1CNG C08  C07  DOUB Y N 7  
A1CNG C09  C08  SING Y N 8  
A1CNG C10  C09  DOUB Y N 9  
A1CNG N11  C09  SING Y N 10 
A1CNG C12  N11  DOUB Y N 11 
A1CNG N13  C12  SING Y N 12 
A1CNG C14  N13  DOUB Y N 13 
A1CNG N15  C14  SING N N 14 
A1CNG C16  N15  SING N N 15 
A1CNG C17  C16  DOUB Y N 16 
A1CNG C20  C19  SING Y N 17 
A1CNG C21  C20  DOUB Y N 18 
A1CNG C19  C18  DOUB Y N 19 
A1CNG BR22 C18  SING N N 20 
A1CNG C18  C17  SING Y N 21 
A1CNG F23  C17  SING N N 22 
A1CNG C01  O06  SING N N 23 
A1CNG C04  C10  SING Y N 24 
A1CNG C08  C14  SING Y N 25 
A1CNG C16  C21  SING Y N 26 
A1CNG C10  H101 SING N N 27 
A1CNG C20  H201 SING N N 28 
A1CNG C21  H211 SING N N 29 
A1CNG C01  H011 SING N N 30 
A1CNG C01  H012 SING N N 31 
A1CNG C02  H021 SING N N 32 
A1CNG C02  H022 SING N N 33 
A1CNG C07  H071 SING N N 34 
A1CNG C12  H121 SING N N 35 
A1CNG C19  H191 SING N N 36 
A1CNG N15  H151 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 
A1CNG SMILES           ACDLabs              14.52   "Brc1cccc(Nc2ncnc3cc4OCCOc4cc32)c1F"                                                                                          
A1CNG InChI            InChI                1.06    "InChI=1S/C16H11BrFN3O2/c17-10-2-1-3-11(15(10)18)21-16-9-6-13-14(23-5-4-22-13)7-12(9)19-8-20-16/h1-3,6-8H,4-5H2,(H,19,20,21)" 
A1CNG InChIKey         InChI                1.06    MTLUFWWVOINWEL-UHFFFAOYSA-N                                                                                                   
A1CNG SMILES_CANONICAL CACTVS               3.385   "Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23"                                                                                          
A1CNG SMILES           CACTVS               3.385   "Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23"                                                                                          
A1CNG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Br)F)Nc2c3cc4c(cc3ncn2)OCCO4"                                                                                    
A1CNG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Br)F)Nc2c3cc4c(cc3ncn2)OCCO4"                                                                                    
# 
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 
A1CNG "SYSTEMATIC NAME" ACDLabs              14.52   "N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine"            
A1CNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(3-bromanyl-2-fluoranyl-phenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]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 
A1CNG "Create component" 2025-08-14 RCSB 
A1CNG "Initial release"  2025-12-10 RCSB 
# 
