data_A1ABH
# 
_chem_comp.id                                    A1ABH 
_chem_comp.name                                  "(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 Cl F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        276.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABH 
_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        7GT1 
_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 
A1ABH C13  C1  C  0 1 Y N N N N N -6.020  46.883 99.617  -1.890 -0.735 -0.136 C13  A1ABH 1  
A1ABH C15  C2  C  0 1 Y N N N N N -5.182  48.626 98.163  -3.669 0.184  -1.450 C15  A1ABH 2  
A1ABH C17  C3  C  0 1 Y N N N N N -7.554  48.417 98.576  -2.667 1.514  0.283  C17  A1ABH 3  
A1ABH C02  C4  C  0 1 Y N N N N N -9.827  45.343 102.467 1.214  1.835  0.249  C02  A1ABH 4  
A1ABH C03  C5  C  0 1 Y N N N N N -10.783 44.816 103.385 2.037  2.447  -0.681 C03  A1ABH 5  
A1ABH C04  C6  C  0 1 Y N N N N N -11.206 43.489 103.233 2.925  1.690  -1.422 C04  A1ABH 6  
A1ABH C05  C7  C  0 1 Y N N N N N -10.689 42.731 102.190 2.992  0.323  -1.235 C05  A1ABH 7  
A1ABH C06  C8  C  0 1 Y N N N N N -9.762  43.304 101.318 2.171  -0.291 -0.306 C06  A1ABH 8  
A1ABH C08  C9  C  0 1 Y N N N N N -9.272  44.622 101.395 1.285  0.466  0.440  C08  A1ABH 9  
A1ABH C09  C10 C  0 1 N N S N N N -8.254  45.208 100.401 0.389  -0.202 1.452  C09  A1ABH 10 
A1ABH C11  C11 C  0 1 N N N N N N -5.782  45.740 100.490 -0.969 -1.829 0.221  C11  A1ABH 11 
A1ABH C14  C12 C  0 1 Y N N N N N -4.955  47.555 98.993  -2.826 -0.869 -1.157 C14  A1ABH 12 
A1ABH C16  C13 C  0 1 Y N N N N N -6.493  49.050 97.952  -3.589 1.369  -0.737 C16  A1ABH 13 
A1ABH C18  C14 C  0 1 Y N N N N N -7.340  47.310 99.428  -1.812 0.469  0.587  C18  A1ABH 14 
A1ABH F01  F1  F  0 1 N N N N N N -9.441  46.608 102.647 0.345  2.575  0.973  F01  A1ABH 15 
A1ABH N10  N1  N  0 1 N N N N N N -6.882  44.932 100.872 0.093  -1.565 1.011  N10  A1ABH 16 
A1ABH N19  N2  N  0 1 N N N N N N -8.363  46.641 100.064 -0.859 0.567  1.594  N19  A1ABH 17 
A1ABH O12  O1  O  0 1 N N N N N N -4.678  45.433 100.913 -1.164 -2.956 -0.190 O12  A1ABH 18 
A1ABH CL07 CL1 CL 0 0 N N N N N N -9.204  42.270 100.079 2.261  -2.008 -0.067 CL07 A1ABH 19 
A1ABH H151 H1  H  0 0 N N N N N N -4.358  49.131 97.682  -4.397 0.084  -2.242 H151 A1ABH 20 
A1ABH H171 H2  H  0 0 N N N N N N -8.560  48.774 98.409  -2.612 2.439  0.838  H171 A1ABH 21 
A1ABH H031 H3  H  0 0 N N N N N N -11.174 45.429 104.183 1.985  3.516  -0.828 H031 A1ABH 22 
A1ABH H041 H4  H  0 0 N N N N N N -11.924 43.061 103.917 3.566  2.168  -2.148 H041 A1ABH 23 
A1ABH H051 H5  H  0 0 N N N N N N -11.002 41.706 102.055 3.687  -0.268 -1.814 H051 A1ABH 24 
A1ABH H091 H6  H  0 0 N N N N N N -8.387  44.649 99.463  0.897  -0.236 2.416  H091 A1ABH 25 
A1ABH H141 H7  H  0 0 N N N N N N -3.942  47.224 99.169  -2.893 -1.791 -1.717 H141 A1ABH 26 
A1ABH H161 H8  H  0 0 N N N N N N -6.683  49.884 97.293  -4.255 2.184  -0.976 H161 A1ABH 27 
A1ABH H101 H9  H  0 0 N N N N N N -6.724  44.152 101.478 0.673  -2.291 1.288  H101 A1ABH 28 
A1ABH H191 H10 H  0 0 N N N N N N -8.522  47.122 100.926 -1.011 1.132  2.368  H191 A1ABH 29 
# 
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 
A1ABH C16  C15  DOUB Y N 1  
A1ABH C16  C17  SING Y N 2  
A1ABH C15  C14  SING Y N 3  
A1ABH C17  C18  DOUB Y N 4  
A1ABH C14  C13  DOUB Y N 5  
A1ABH C18  C13  SING Y N 6  
A1ABH C18  N19  SING N N 7  
A1ABH C13  C11  SING N N 8  
A1ABH N19  C09  SING N N 9  
A1ABH CL07 C06  SING N N 10 
A1ABH C09  N10  SING N N 11 
A1ABH C09  C08  SING N N 12 
A1ABH C11  N10  SING N N 13 
A1ABH C11  O12  DOUB N N 14 
A1ABH C06  C08  DOUB Y N 15 
A1ABH C06  C05  SING Y N 16 
A1ABH C08  C02  SING Y N 17 
A1ABH C05  C04  DOUB Y N 18 
A1ABH C02  F01  SING N N 19 
A1ABH C02  C03  DOUB Y N 20 
A1ABH C04  C03  SING Y N 21 
A1ABH C15  H151 SING N N 22 
A1ABH C17  H171 SING N N 23 
A1ABH C03  H031 SING N N 24 
A1ABH C04  H041 SING N N 25 
A1ABH C05  H051 SING N N 26 
A1ABH C09  H091 SING N N 27 
A1ABH C14  H141 SING N N 28 
A1ABH C16  H161 SING N N 29 
A1ABH N10  H101 SING N N 30 
A1ABH N19  H191 SING N N 31 
# 
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 
A1ABH SMILES           ACDLabs              12.01 "Fc1cccc(Cl)c1C1Nc2ccccc2C(=O)N1"                                                                                 
A1ABH InChI            InChI                1.06  "InChI=1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m0/s1" 
A1ABH InChIKey         InChI                1.06  DUZLGCVFNSELGL-ZDUSSCGKSA-N                                                                                       
A1ABH SMILES_CANONICAL CACTVS               3.385 "Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2"                                                                            
A1ABH SMILES           CACTVS               3.385 "Fc1cccc(Cl)c1[CH]2NC(=O)c3ccccc3N2"                                                                              
A1ABH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F"                                                                         
A1ABH SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F"                                                                             
# 
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 
A1ABH "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one"              
A1ABH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-(2-chloranyl-6-fluoranyl-phenyl)-2,3-dihydro-1~{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 
A1ABH "Create component" 2024-01-04 RCSB 
A1ABH "Initial release"  2024-01-24 RCSB 
# 
