data_A1ADN
# 
_chem_comp.id                                    A1ADN 
_chem_comp.name                                  "3-(4-methylphenyl)-2-phenylquinazolin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-23 
_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                        312.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADN 
_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        8VRN 
_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 
A1ADN CAB C1  C 0 1 N N N N N N 143.702 146.171 131.054 -0.565 0.846  0.056  CAB A1ADN 1  
A1ADN CAD C2  C 0 1 N N N N N N 145.221 147.392 132.337 -1.383 -1.368 -0.074 CAD A1ADN 2  
A1ADN CAE C3  C 0 1 Y N N N N N 146.201 147.160 131.389 -2.738 -0.800 -0.030 CAE A1ADN 3  
A1ADN CAF C4  C 0 1 Y N N N N N 147.484 147.664 131.556 -3.874 -1.607 -0.072 CAF A1ADN 4  
A1ADN CAG C5  C 0 1 Y N N N N N 148.452 147.416 130.594 -5.121 -1.022 -0.027 CAG A1ADN 5  
A1ADN CAH C6  C 0 1 Y N N N N N 148.133 146.664 129.470 -5.251 0.358  0.058  CAH A1ADN 6  
A1ADN CAI C7  C 0 1 Y N N N N N 146.850 146.163 129.307 -4.151 1.167  0.099  CAI A1ADN 7  
A1ADN CAJ C8  C 0 1 Y N N N N N 145.885 146.415 130.270 -2.872 0.605  0.046  CAJ A1ADN 8  
A1ADN CAL C9  C 0 1 Y N N N N N 143.080 147.167 133.104 0.970  -0.990 -0.066 CAL A1ADN 9  
A1ADN CAM C10 C 0 1 Y N N N N N 143.041 146.469 134.306 1.469  -1.730 0.998  CAM A1ADN 10 
A1ADN CAN C11 C 0 1 Y N N N N N 141.180 147.828 135.023 3.559  -1.963 -0.147 CAN A1ADN 11 
A1ADN CAO C12 C 0 1 Y N N N N N 142.181 148.203 132.879 1.773  -0.740 -1.171 CAO A1ADN 12 
A1ADN CAP C13 C 0 1 Y N N N N N 142.085 146.798 135.262 2.762  -2.214 0.955  CAP A1ADN 13 
A1ADN CAQ C14 C 0 1 Y N N N N N 141.228 148.529 133.831 3.065  -1.227 -1.208 CAQ A1ADN 14 
A1ADN CAR C15 C 0 1 N N N N N N 140.224 148.165 135.972 4.969  -2.492 -0.190 CAR A1ADN 15 
A1ADN CAS C16 C 0 1 Y N N N N N 142.447 145.622 130.806 0.602  1.751  0.103  CAS A1ADN 16 
A1ADN CAT C17 C 0 1 Y N N N N N 141.376 146.418 130.437 0.600  2.936  -0.636 CAT A1ADN 17 
A1ADN CAU C18 C 0 1 Y N N N N N 140.134 145.855 130.179 1.690  3.780  -0.583 CAU A1ADN 18 
A1ADN CAV C19 C 0 1 Y N N N N N 139.957 144.486 130.287 2.784  3.454  0.199  CAV A1ADN 19 
A1ADN CAW C20 C 0 1 Y N N N N N 141.027 143.685 130.648 2.792  2.281  0.933  CAW A1ADN 20 
A1ADN CAX C21 C 0 1 Y N N N N N 142.268 144.250 130.908 1.709  1.429  0.890  CAX A1ADN 21 
A1ADN NAA N1  N 0 1 N N N N N N 144.644 145.937 130.130 -1.763 1.370  0.091  NAA A1ADN 22 
A1ADN NAC N2  N 0 1 N N N N N N 143.990 146.894 132.158 -0.342 -0.503 -0.028 NAC A1ADN 23 
A1ADN OAK O1  O 0 1 N N N N N N 145.470 148.054 133.343 -1.203 -2.569 -0.148 OAK A1ADN 24 
A1ADN H1  H1  H 0 1 N N N N N N 147.727 148.247 132.432 -3.778 -2.680 -0.138 H1  A1ADN 25 
A1ADN H2  H2  H 0 1 N N N N N N 149.451 147.806 130.718 -6.004 -1.642 -0.059 H2  A1ADN 26 
A1ADN H3  H3  H 0 1 N N N N N N 148.886 146.469 128.721 -6.237 0.799  0.092  H3  A1ADN 27 
A1ADN H4  H4  H 0 1 N N N N N N 146.604 145.579 128.433 -4.269 2.239  0.165  H4  A1ADN 28 
A1ADN H5  H5  H 0 1 N N N N N N 143.749 145.676 134.497 0.847  -1.925 1.859  H5  A1ADN 29 
A1ADN H6  H6  H 0 1 N N N N N N 142.226 148.759 131.954 1.388  -0.166 -2.001 H6  A1ADN 30 
A1ADN H7  H7  H 0 1 N N N N N N 142.045 146.252 136.193 3.150  -2.789 1.782  H7  A1ADN 31 
A1ADN H8  H8  H 0 1 N N N N N N 140.525 149.327 133.643 3.690  -1.033 -2.067 H8  A1ADN 32 
A1ADN H9  H9  H 0 1 N N N N N N 139.311 147.576 135.799 4.972  -3.484 -0.642 H9  A1ADN 33 
A1ADN H10 H10 H 0 1 N N N N N N 140.614 147.949 136.978 5.591  -1.821 -0.783 H10 A1ADN 34 
A1ADN H11 H11 H 0 1 N N N N N N 139.990 149.237 135.892 5.366  -2.553 0.823  H11 A1ADN 35 
A1ADN H12 H12 H 0 1 N N N N N N 141.508 147.486 130.349 -0.253 3.191  -1.247 H12 A1ADN 36 
A1ADN H13 H13 H 0 1 N N N N N N 139.305 146.485 129.894 1.690  4.696  -1.154 H13 A1ADN 37 
A1ADN H14 H14 H 0 1 N N N N N N 138.990 144.046 130.091 3.635  4.118  0.237  H14 A1ADN 38 
A1ADN H15 H15 H 0 1 N N N N N N 140.896 142.616 130.728 3.649  2.033  1.542  H15 A1ADN 39 
A1ADN H16 H16 H 0 1 N N N N N N 143.098 143.619 131.191 1.714  0.516  1.467  H16 A1ADN 40 
# 
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 
A1ADN CAI CAH DOUB Y N 1  
A1ADN CAI CAJ SING Y N 2  
A1ADN CAH CAG SING Y N 3  
A1ADN NAA CAJ SING N N 4  
A1ADN NAA CAB DOUB N N 5  
A1ADN CAU CAV DOUB Y N 6  
A1ADN CAU CAT SING Y N 7  
A1ADN CAJ CAE DOUB Y N 8  
A1ADN CAV CAW SING Y N 9  
A1ADN CAT CAS DOUB Y N 10 
A1ADN CAG CAF DOUB Y N 11 
A1ADN CAW CAX DOUB Y N 12 
A1ADN CAS CAX SING Y N 13 
A1ADN CAS CAB SING N N 14 
A1ADN CAB NAC SING N N 15 
A1ADN CAE CAF SING Y N 16 
A1ADN CAE CAD SING N N 17 
A1ADN NAC CAD SING N N 18 
A1ADN NAC CAL SING N N 19 
A1ADN CAD OAK DOUB N N 20 
A1ADN CAO CAL DOUB Y N 21 
A1ADN CAO CAQ SING Y N 22 
A1ADN CAL CAM SING Y N 23 
A1ADN CAQ CAN DOUB Y N 24 
A1ADN CAM CAP DOUB Y N 25 
A1ADN CAN CAP SING Y N 26 
A1ADN CAN CAR SING N N 27 
A1ADN CAF H1  SING N N 28 
A1ADN CAG H2  SING N N 29 
A1ADN CAH H3  SING N N 30 
A1ADN CAI H4  SING N N 31 
A1ADN CAM H5  SING N N 32 
A1ADN CAO H6  SING N N 33 
A1ADN CAP H7  SING N N 34 
A1ADN CAQ H8  SING N N 35 
A1ADN CAR H9  SING N N 36 
A1ADN CAR H10 SING N N 37 
A1ADN CAR H11 SING N N 38 
A1ADN CAT H12 SING N N 39 
A1ADN CAU H13 SING N N 40 
A1ADN CAV H14 SING N N 41 
A1ADN CAW H15 SING N N 42 
A1ADN CAX H16 SING N N 43 
# 
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 
A1ADN SMILES           ACDLabs              12.01 "Cc1ccc(cc1)N1C(=Nc2ccccc2C1=O)c1ccccc1"                                                                    
A1ADN InChI            InChI                1.06  "InChI=1S/C21H16N2O/c1-15-11-13-17(14-12-15)23-20(16-7-3-2-4-8-16)22-19-10-6-5-9-18(19)21(23)24/h2-14H,1H3" 
A1ADN InChIKey         InChI                1.06  QBGIEWLTLCNRED-UHFFFAOYSA-N                                                                                 
A1ADN SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4ccccc4"                                                                    
A1ADN SMILES           CACTVS               3.385 "Cc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4ccccc4"                                                                    
A1ADN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)N2C(=Nc3ccccc3C2=O)c4ccccc4"                                                                    
A1ADN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)N2C(=Nc3ccccc3C2=O)c4ccccc4"                                                                    
# 
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 
A1ADN "SYSTEMATIC NAME" ACDLabs              12.01 "3-(4-methylphenyl)-2-phenylquinazolin-4(3H)-one" 
A1ADN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(4-methylphenyl)-2-phenyl-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 
A1ADN "Create component" 2024-01-23 RCSB 
A1ADN "Initial release"  2024-06-26 RCSB 
# 
