data_A1H5B
# 
_chem_comp.id                                    A1H5B 
_chem_comp.name                                  "8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H8 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-26 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        335.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5B 
_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        8S60 
_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 
A1H5B C4  C1  C 0  1 Y N N N N N -37.790 -10.526 10.413 -1.378 0.804  0.011  C4  A1H5B 1  
A1H5B C14 C2  C 0  1 Y N N N N N -38.738 -12.634 16.475 4.589  -1.496 0.004  C14 A1H5B 2  
A1H5B C5  C3  C 0  1 Y N N N N N -37.810 -10.251 9.058  -2.734 1.062  0.008  C5  A1H5B 3  
A1H5B C6  C4  C 0  1 Y N N N N N -38.506 -11.077 8.194  -3.640 0.016  0.001  C6  A1H5B 4  
A1H5B C11 C5  C 0  1 Y N N N N N -40.174 -14.150 14.630 3.583  1.110  0.003  C11 A1H5B 5  
A1H5B C7  C6  C 0  1 N N N N N N -38.487 -10.790 6.726  -5.119 0.304  -0.002 C7  A1H5B 6  
A1H5B C8  C7  C 0  1 Y N N N N N -39.172 -12.189 8.684  -3.193 -1.294 -0.003 C8  A1H5B 7  
A1H5B C9  C8  C 0  1 Y N N N N N -39.163 -12.460 10.042 -1.841 -1.565 -0.000 C9  A1H5B 8  
A1H5B C10 C9  C 0  1 Y N N N N N -39.335 -13.111 14.149 2.697  0.029  0.001  C10 A1H5B 9  
A1H5B C12 C10 C 0  1 Y N N N N N -40.299 -14.418 15.988 4.931  0.883  -0.003 C12 A1H5B 10 
A1H5B C13 C11 C 0  1 Y N N N N N -39.574 -13.632 16.897 5.438  -0.410 0.002  C13 A1H5B 11 
A1H5B N1  N1  N 0  1 N N N N N N -37.736 -11.140 13.243 0.939  -2.103 -0.005 N1  A1H5B 12 
A1H5B N2  N2  N 0  1 N N N N N N -39.256 -12.872 12.804 1.361  0.212  0.007  N2  A1H5B 13 
A1H5B C3  C12 C 0  1 Y N N N N N -38.453 -11.648 10.928 -0.922 -0.515 0.001  C3  A1H5B 14 
A1H5B N3  N3  N 1  1 N N N N N N -40.936 -14.924 13.678 3.063  2.496  -0.002 N3  A1H5B 15 
A1H5B O1  O1  O 0  1 N N N N N N -37.002 -10.631 15.320 2.640  -3.562 -0.003 O1  A1H5B 16 
A1H5B C1  C13 C 0  1 N N N N N N -37.723 -11.316 14.602 2.258  -2.407 -0.002 C1  A1H5B 17 
A1H5B C2  C14 C 0  1 N N N N N N -38.472 -11.923 12.383 0.529  -0.798 0.005  C2  A1H5B 18 
A1H5B F1  F1  F 0  1 N N N N N N -39.334 -11.536 6.021  -5.573 0.398  -1.321 F1  A1H5B 19 
A1H5B F2  F2  F 0  1 N N N N N N -37.292 -11.015 6.187  -5.797 -0.730 0.652  F2  A1H5B 20 
A1H5B F3  F3  F 0  1 N N N N N N -38.803 -9.528  6.454  -5.360 1.512  0.662  F3  A1H5B 21 
A1H5B O2  O2  O 0  1 N N N N N N -41.395 -14.343 12.723 3.837  3.436  -0.012 O2  A1H5B 22 
A1H5B O3  O3  O -1 1 N N N N N N -41.092 -16.111 13.890 1.862  2.696  0.003  O3  A1H5B 23 
A1H5B C15 C15 C 0  1 Y N N N N N -38.603 -12.352 15.098 3.212  -1.288 0.001  C15 A1H5B 24 
A1H5B H2  H1  H 0  1 N N N N N N -37.257 -9.868  11.083 -0.673 1.622  0.017  H2  A1H5B 25 
A1H5B H8  H2  H 0  1 N N N N N N -38.179 -12.059 17.199 4.989  -2.499 0.004  H8  A1H5B 26 
A1H5B H3  H3  H 0  1 N N N N N N -37.282 -9.391  8.674  -3.089 2.082  0.011  H3  A1H5B 27 
A1H5B H4  H4  H 0  1 N N N N N N -39.698 -12.845 8.006  -3.905 -2.106 -0.008 H4  A1H5B 28 
A1H5B H5  H5  H 0  1 N N N N N N -39.712 -13.310 10.420 -1.494 -2.588 -0.003 H5  A1H5B 29 
A1H5B H6  H6  H 0  1 N N N N N N -40.940 -15.214 16.336 5.611  1.722  0.001  H6  A1H5B 30 
A1H5B H7  H7  H 0  1 N N N N N N -39.678 -13.819 17.955 6.506  -0.565 0.005  H7  A1H5B 31 
A1H5B H1  H8  H 0  1 N N N N N N -37.181 -10.404 12.856 0.280  -2.815 -0.014 H1  A1H5B 32 
# 
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 
A1H5B O1  C1  DOUB N N 1  
A1H5B C1  N1  SING N N 2  
A1H5B N1  C2  SING N N 3  
A1H5B C2  C3  SING N N 4  
A1H5B C3  C4  DOUB Y N 5  
A1H5B C4  C5  SING Y N 6  
A1H5B C5  C6  DOUB Y N 7  
A1H5B C6  C7  SING N N 8  
A1H5B C7  F1  SING N N 9  
A1H5B C7  F2  SING N N 10 
A1H5B C7  F3  SING N N 11 
A1H5B C6  C8  SING Y N 12 
A1H5B C8  C9  DOUB Y N 13 
A1H5B C2  N2  DOUB N N 14 
A1H5B N2  C10 SING N N 15 
A1H5B C10 C11 SING Y N 16 
A1H5B C11 N3  SING N N 17 
A1H5B N3  O2  DOUB N N 18 
A1H5B N3  O3  SING N N 19 
A1H5B C11 C12 DOUB Y N 20 
A1H5B C12 C13 SING Y N 21 
A1H5B C13 C14 DOUB Y N 22 
A1H5B C14 C15 SING Y N 23 
A1H5B C1  C15 SING N N 24 
A1H5B C3  C9  SING Y N 25 
A1H5B C10 C15 DOUB Y N 26 
A1H5B C4  H2  SING N N 27 
A1H5B C14 H8  SING N N 28 
A1H5B C5  H3  SING N N 29 
A1H5B C8  H4  SING N N 30 
A1H5B C9  H5  SING N N 31 
A1H5B C12 H6  SING N N 32 
A1H5B C13 H7  SING N N 33 
A1H5B N1  H1  SING N N 34 
# 
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 
A1H5B InChI            InChI                1.06  "InChI=1S/C15H8F3N3O3/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21(23)24/h1-7H,(H,19,20,22)" 
A1H5B InChIKey         InChI                1.06  DHHGYJRESXDLIW-UHFFFAOYSA-N                                                                                       
A1H5B SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F"                                                             
A1H5B SMILES           CACTVS               3.385 "[O-][N+](=O)c1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F"                                                             
A1H5B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)[N+](=O)[O-])N=C(NC2=O)c3ccc(cc3)C(F)(F)F"                                                           
A1H5B SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)[N+](=O)[O-])N=C(NC2=O)c3ccc(cc3)C(F)(F)F"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H5B 
_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        "8-nitro-2-[4-(trifluoromethyl)phenyl]-3~{H}-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 
A1H5B "Create component" 2024-02-26 PDBE 
A1H5B "Initial release"  2025-03-12 RCSB 
# 
