data_A1ADG
# 
_chem_comp.id                                    A1ADG 
_chem_comp.name                                  "2-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        250.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADG 
_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        8VQY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ADG CAA C1  C 0 1 N N N N N N 141.817 149.037 131.892 -1.771 -0.034 2.301  CAA A1ADG 1  
A1ADG CAB C2  C 0 1 Y N N N N N 141.673 148.131 132.937 -2.461 -0.150 0.966  CAB A1ADG 2  
A1ADG CAC C3  C 0 1 Y N N N N N 140.726 148.366 133.924 -3.824 -0.362 0.908  CAC A1ADG 3  
A1ADG CAD C4  C 0 1 Y N N N N N 140.575 147.471 134.975 -4.458 -0.468 -0.316 CAD A1ADG 4  
A1ADG CAE C5  C 0 1 Y N N N N N 141.374 146.339 135.040 -3.729 -0.364 -1.487 CAE A1ADG 5  
A1ADG CAF C6  C 0 1 Y N N N N N 142.325 146.103 134.057 -2.365 -0.152 -1.436 CAF A1ADG 6  
A1ADG CAG C7  C 0 1 Y N N N N N 142.472 146.996 133.005 -1.727 -0.039 -0.207 CAG A1ADG 7  
A1ADG CAI C8  C 0 1 N N N N N N 143.069 146.113 130.929 0.135  1.455  -0.132 CAI A1ADG 8  
A1ADG CAK C9  C 0 1 Y N N N N N 145.261 146.290 130.155 2.348  0.769  -0.056 CAK A1ADG 9  
A1ADG CAL C10 C 0 1 Y N N N N N 146.219 146.050 129.179 3.709  1.075  -0.012 CAL A1ADG 10 
A1ADG CAM C11 C 0 1 Y N N N N N 147.525 146.482 129.369 4.636  0.058  0.014  CAM A1ADG 11 
A1ADG CAN C12 C 0 1 Y N N N N N 147.873 147.154 130.535 4.235  -1.271 -0.004 CAN A1ADG 12 
A1ADG CAO C13 C 0 1 Y N N N N N 146.913 147.394 131.509 2.898  -1.599 -0.048 CAO A1ADG 13 
A1ADG CAP C14 C 0 1 Y N N N N N 145.610 146.961 131.314 1.943  -0.584 -0.074 CAP A1ADG 14 
A1ADG CAQ C15 C 0 1 N N N N N N 144.641 147.189 132.275 0.502  -0.874 -0.120 CAQ A1ADG 15 
A1ADG CAS C16 C 0 1 N N N N N N 141.770 145.662 130.708 -0.854 2.592  -0.170 CAS A1ADG 16 
A1ADG NAH N1  N 0 1 N N N N N N 143.391 146.761 132.063 -0.345 0.182  -0.153 NAH A1ADG 17 
A1ADG NAJ N2  N 0 1 N N N N N N 143.997 145.881 129.988 1.401  1.740  -0.086 NAJ A1ADG 18 
A1ADG OAR O1  O 0 1 N N N N N N 144.913 147.782 133.317 0.087  -2.018 -0.138 OAR A1ADG 19 
A1ADG H1  H1  H 0 1 N N N N N N 141.152 148.751 131.064 -1.766 1.009  2.618  H1  A1ADG 20 
A1ADG H2  H2  H 0 1 N N N N N N 141.553 150.046 132.242 -2.303 -0.635 3.038  H2  A1ADG 21 
A1ADG H3  H3  H 0 1 N N N N N N 142.860 149.031 131.543 -0.745 -0.391 2.212  H3  A1ADG 22 
A1ADG H4  H4  H 0 1 N N N N N N 140.104 149.248 133.874 -4.396 -0.445 1.821  H4  A1ADG 23 
A1ADG H5  H5  H 0 1 N N N N N N 139.836 147.656 135.741 -5.524 -0.634 -0.358 H5  A1ADG 24 
A1ADG H6  H6  H 0 1 N N N N N N 141.256 145.641 135.856 -4.226 -0.448 -2.441 H6  A1ADG 25 
A1ADG H7  H7  H 0 1 N N N N N N 142.951 145.224 134.111 -1.796 -0.071 -2.350 H7  A1ADG 26 
A1ADG H8  H8  H 0 1 N N N N N N 145.949 145.528 128.273 4.034  2.105  0.002  H8  A1ADG 27 
A1ADG H9  H9  H 0 1 N N N N N N 148.271 146.296 128.610 5.689  0.297  0.048  H9  A1ADG 28 
A1ADG H10 H10 H 0 1 N N N N N N 148.889 147.489 130.683 4.978  -2.055 0.015  H10 A1ADG 29 
A1ADG H11 H11 H 0 1 N N N N N N 147.180 147.916 132.416 2.591  -2.634 -0.063 H11 A1ADG 30 
A1ADG H12 H12 H 0 1 N N N N N N 141.718 145.156 129.732 -1.133 2.865  0.848  H12 A1ADG 31 
A1ADG H13 H13 H 0 1 N N N N N N 141.487 144.956 131.502 -0.400 3.451  -0.665 H13 A1ADG 32 
A1ADG H14 H14 H 0 1 N N N N N N 141.079 146.518 130.715 -1.742 2.283  -0.720 H14 A1ADG 33 
# 
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 
A1ADG CAL CAM DOUB Y N 1  
A1ADG CAL CAK SING Y N 2  
A1ADG CAM CAN SING Y N 3  
A1ADG NAJ CAK SING N N 4  
A1ADG NAJ CAI DOUB N N 5  
A1ADG CAK CAP DOUB Y N 6  
A1ADG CAN CAO DOUB Y N 7  
A1ADG CAS CAI SING N N 8  
A1ADG CAI NAH SING N N 9  
A1ADG CAP CAO SING Y N 10 
A1ADG CAP CAQ SING N N 11 
A1ADG CAA CAB SING N N 12 
A1ADG NAH CAQ SING N N 13 
A1ADG NAH CAG SING N N 14 
A1ADG CAQ OAR DOUB N N 15 
A1ADG CAB CAG DOUB Y N 16 
A1ADG CAB CAC SING Y N 17 
A1ADG CAG CAF SING Y N 18 
A1ADG CAC CAD DOUB Y N 19 
A1ADG CAF CAE DOUB Y N 20 
A1ADG CAD CAE SING Y N 21 
A1ADG CAA H1  SING N N 22 
A1ADG CAA H2  SING N N 23 
A1ADG CAA H3  SING N N 24 
A1ADG CAC H4  SING N N 25 
A1ADG CAD H5  SING N N 26 
A1ADG CAE H6  SING N N 27 
A1ADG CAF H7  SING N N 28 
A1ADG CAL H8  SING N N 29 
A1ADG CAM H9  SING N N 30 
A1ADG CAN H10 SING N N 31 
A1ADG CAO H11 SING N N 32 
A1ADG CAS H12 SING N N 33 
A1ADG CAS H13 SING N N 34 
A1ADG CAS H14 SING N N 35 
# 
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 
A1ADG SMILES           ACDLabs              12.01 "Cc1ccccc1N1C(C)=Nc2ccccc2C1=O"                                                             
A1ADG InChI            InChI                1.06  "InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3" 
A1ADG InChIKey         InChI                1.06  JEYCTXHKTXCGPB-UHFFFAOYSA-N                                                                 
A1ADG SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1N2C(=Nc3ccccc3C2=O)C"                                                             
A1ADG SMILES           CACTVS               3.385 "Cc1ccccc1N2C(=Nc3ccccc3C2=O)C"                                                             
A1ADG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1N2C(=Nc3ccccc3C2=O)C"                                                             
A1ADG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1N2C(=Nc3ccccc3C2=O)C"                                                             
# 
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 
A1ADG "SYSTEMATIC NAME" ACDLabs              12.01 "(3P)-2-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one" 
A1ADG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-3-(2-methylphenyl)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 
A1ADG "Create component" 2024-01-22 RCSB 
A1ADG "Initial release"  2024-06-26 RCSB 
# 
