data_A1BE2
# 
_chem_comp.id                                    A1BE2 
_chem_comp.name                                  "2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-01 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        428.955 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE2 
_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        9DQH 
_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 
A1BE2 C1  C1  C  0 1 N N N N N N 128.016 131.729 153.943 -5.300 -2.539 -0.651 C1  A1BE2 1  
A1BE2 C10 C2  C  0 1 N N N N N N 129.295 137.908 158.445 2.773  0.805  -0.039 C10 A1BE2 2  
A1BE2 C11 C3  C  0 1 N N N N N N 129.154 138.799 160.569 4.692  -0.467 0.247  C11 A1BE2 3  
A1BE2 C12 C4  C  0 1 N N N N N N 130.455 139.303 160.502 5.471  0.609  -0.032 C12 A1BE2 4  
A1BE2 C13 C5  C  0 1 N N N N N N 131.064 140.073 161.647 6.974  0.551  -0.052 C13 A1BE2 5  
A1BE2 C14 C6  C  0 1 N N N N N N 130.032 140.520 162.661 7.473  -0.694 0.681  C14 A1BE2 6  
A1BE2 C15 C7  C  0 1 N N N N N N 129.108 139.375 163.015 6.722  -1.911 0.128  C15 A1BE2 7  
A1BE2 C16 C8  C  0 1 N N N N N N 128.297 138.992 161.789 5.264  -1.821 0.575  C16 A1BE2 8  
A1BE2 C17 C9  C  0 1 N N N N N N 131.185 139.083 159.335 4.850  1.841  -0.329 C17 A1BE2 9  
A1BE2 C18 C10 C  0 1 Y N N N N N 126.119 132.825 155.196 -4.169 -0.456 0.075  C18 A1BE2 10 
A1BE2 C19 C11 C  0 1 Y N N N N N 126.160 131.732 156.056 -3.247 0.254  -0.671 C19 A1BE2 11 
A1BE2 C2  C12 C  0 1 N N N N N N 126.972 132.858 153.917 -4.108 -1.961 0.115  C2  A1BE2 12 
A1BE2 C20 C13 C  0 1 Y N N N N N 125.412 131.699 157.212 -3.298 1.635  -0.702 C20 A1BE2 13 
A1BE2 C21 C14 C  0 1 Y N N N N N 124.612 132.768 157.519 -4.273 2.307  0.013  C21 A1BE2 14 
A1BE2 C22 C15 C  0 1 Y N N N N N 124.541 133.863 156.698 -5.196 1.596  0.760  C22 A1BE2 15 
A1BE2 C23 C16 C  0 1 Y N N N N N 125.289 133.887 155.543 -5.144 0.215  0.790  C23 A1BE2 16 
A1BE2 C3  C17 C  0 1 N N N N N N 126.083 132.656 152.679 -4.157 -2.436 1.568  C3  A1BE2 17 
A1BE2 C4  C18 C  0 1 N N N N N N 127.749 134.175 153.696 -2.826 -2.429 -0.524 C4  A1BE2 18 
A1BE2 C5  C19 C  0 1 N N N N N N 128.571 134.531 156.055 -1.579 -1.137 1.140  C5  A1BE2 19 
A1BE2 C6  C20 C  0 1 N N N N N N 129.858 135.277 156.370 -0.760 0.111  0.797  C6  A1BE2 20 
A1BE2 C7  C21 C  0 1 N N N N N N 129.635 136.775 156.318 0.608  -0.313 0.257  C7  A1BE2 21 
A1BE2 C8  C22 C  0 1 N N N N N N 129.076 137.167 154.966 0.421  -1.136 -1.020 C8  A1BE2 22 
A1BE2 C9  C23 C  0 1 N N N N N N 127.793 136.401 154.686 -0.384 -2.398 -0.697 C9  A1BE2 23 
A1BE2 N1  N1  N  0 1 N N N N N N 128.039 134.960 154.756 -1.640 -2.004 -0.045 N1  A1BE2 24 
A1BE2 N2  N2  N  0 1 N N N N N N 128.776 137.219 157.413 1.406  0.878  -0.041 N2  A1BE2 25 
A1BE2 N3  N3  N  0 1 N N N N N N 128.595 138.119 159.550 3.359  -0.340 0.233  N3  A1BE2 26 
A1BE2 N4  N4  N  0 1 N N N N N N 130.575 138.375 158.319 3.504  1.916  -0.323 N4  A1BE2 27 
A1BE2 O1  O1  O  0 1 N N N N N N 128.112 134.474 152.562 -2.861 -3.188 -1.469 O1  A1BE2 28 
A1BE2 O2  O2  O  0 1 N N N N N N 132.351 139.495 159.182 5.523  2.829  -0.576 O2  A1BE2 29 
A1BE2 CL1 CL1 CL 0 0 N N N N N N 123.664 132.731 158.980 -4.339 4.041  -0.026 CL1 A1BE2 30 
A1BE2 H1  H1  H  0 1 N N N N N N 128.667 131.851 154.822 -5.315 -2.132 -1.662 H1  A1BE2 31 
A1BE2 H2  H2  H  0 1 N N N N N N 127.504 130.757 153.998 -5.210 -3.625 -0.697 H2  A1BE2 32 
A1BE2 H3  H3  H  0 1 N N N N N N 128.625 131.771 153.028 -6.225 -2.273 -0.139 H3  A1BE2 33 
A1BE2 H4  H4  H  0 1 N N N N N N 131.799 139.430 162.153 7.319  0.522  -1.085 H4  A1BE2 34 
A1BE2 H5  H5  H  0 1 N N N N N N 131.570 140.962 161.244 7.374  1.439  0.436  H5  A1BE2 35 
A1BE2 H6  H6  H  0 1 N N N N N N 130.544 140.867 163.571 8.543  -0.815 0.512  H6  A1BE2 36 
A1BE2 H7  H7  H  0 1 N N N N N N 129.441 141.345 162.237 7.277  -0.595 1.748  H7  A1BE2 37 
A1BE2 H8  H8  H  0 1 N N N N N N 128.429 139.686 163.823 6.773  -1.911 -0.961 H8  A1BE2 38 
A1BE2 H9  H9  H  0 1 N N N N N N 129.703 138.511 163.348 7.169  -2.826 0.516  H9  A1BE2 39 
A1BE2 H10 H10 H  0 1 N N N N N N 127.568 139.790 161.585 5.207  -1.984 1.651  H10 A1BE2 40 
A1BE2 H11 H11 H  0 1 N N N N N N 127.764 138.053 161.998 4.683  -2.590 0.065  H11 A1BE2 41 
A1BE2 H12 H12 H  0 1 N N N N N N 126.792 130.891 155.812 -2.485 -0.271 -1.229 H12 A1BE2 42 
A1BE2 H13 H13 H  0 1 N N N N N N 125.456 130.842 157.868 -2.578 2.189  -1.285 H13 A1BE2 43 
A1BE2 H14 H14 H  0 1 N N N N N N 123.905 134.698 156.954 -5.957 2.120  1.318  H14 A1BE2 44 
A1BE2 H15 H15 H  0 1 N N N N N N 125.231 134.747 154.893 -5.864 -0.340 1.373  H15 A1BE2 45 
A1BE2 H16 H16 H  0 1 N N N N N N 125.506 131.726 152.789 -4.029 -3.518 1.602  H16 A1BE2 46 
A1BE2 H17 H17 H  0 1 N N N N N N 125.392 133.506 152.581 -3.357 -1.957 2.134  H17 A1BE2 47 
A1BE2 H18 H18 H  0 1 N N N N N N 126.715 132.592 151.781 -5.120 -2.170 2.005  H18 A1BE2 48 
A1BE2 H19 H19 H  0 1 N N N N N N 127.828 134.741 156.839 -1.101 -1.673 1.961  H19 A1BE2 49 
A1BE2 H20 H20 H  0 1 N N N N N N 128.776 133.451 156.024 -2.587 -0.844 1.434  H20 A1BE2 50 
A1BE2 H21 H21 H  0 1 N N N N N N 130.200 134.998 157.377 -1.285 0.693  0.040  H21 A1BE2 51 
A1BE2 H22 H22 H  0 1 N N N N N N 130.626 135.000 155.632 -0.626 0.716  1.693  H22 A1BE2 52 
A1BE2 H23 H23 H  0 1 N N N N N N 130.615 137.262 156.428 1.122  -0.917 1.005  H23 A1BE2 53 
A1BE2 H24 H24 H  0 1 N N N N N N 129.816 136.934 154.186 -0.115 -0.542 -1.760 H24 A1BE2 54 
A1BE2 H25 H25 H  0 1 N N N N N N 128.864 138.246 154.960 1.396  -1.417 -1.417 H25 A1BE2 55 
A1BE2 H26 H26 H  0 1 N N N N N N 127.428 136.659 153.681 -0.605 -2.937 -1.618 H26 A1BE2 56 
A1BE2 H27 H27 H  0 1 N N N N N N 127.035 136.677 155.434 0.191  -3.037 -0.026 H27 A1BE2 57 
A1BE2 H28 H28 H  0 1 N N N N N N 127.798 137.010 157.395 0.965  1.719  -0.241 H28 A1BE2 58 
A1BE2 H29 H29 H  0 1 N N N N N N 131.079 138.200 157.473 3.060  2.756  -0.520 H29 A1BE2 59 
# 
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 
A1BE2 O1  C4  DOUB N N 1  
A1BE2 C3  C2  SING N N 2  
A1BE2 C4  C2  SING N N 3  
A1BE2 C4  N1  SING N N 4  
A1BE2 C2  C1  SING N N 5  
A1BE2 C2  C18 SING N N 6  
A1BE2 C9  N1  SING N N 7  
A1BE2 C9  C8  SING N N 8  
A1BE2 N1  C5  SING N N 9  
A1BE2 C8  C7  SING N N 10 
A1BE2 C18 C23 DOUB Y N 11 
A1BE2 C18 C19 SING Y N 12 
A1BE2 C23 C22 SING Y N 13 
A1BE2 C5  C6  SING N N 14 
A1BE2 C19 C20 DOUB Y N 15 
A1BE2 C7  C6  SING N N 16 
A1BE2 C7  N2  SING N N 17 
A1BE2 C22 C21 DOUB Y N 18 
A1BE2 C20 C21 SING Y N 19 
A1BE2 N2  C10 SING N N 20 
A1BE2 C21 CL1 SING N N 21 
A1BE2 N4  C10 SING N N 22 
A1BE2 N4  C17 SING N N 23 
A1BE2 C10 N3  DOUB N N 24 
A1BE2 O2  C17 DOUB N N 25 
A1BE2 C17 C12 SING N N 26 
A1BE2 N3  C11 SING N N 27 
A1BE2 C12 C11 DOUB N N 28 
A1BE2 C12 C13 SING N N 29 
A1BE2 C11 C16 SING N N 30 
A1BE2 C13 C14 SING N N 31 
A1BE2 C16 C15 SING N N 32 
A1BE2 C14 C15 SING N N 33 
A1BE2 C1  H1  SING N N 34 
A1BE2 C1  H2  SING N N 35 
A1BE2 C1  H3  SING N N 36 
A1BE2 C13 H4  SING N N 37 
A1BE2 C13 H5  SING N N 38 
A1BE2 C14 H6  SING N N 39 
A1BE2 C14 H7  SING N N 40 
A1BE2 C15 H8  SING N N 41 
A1BE2 C15 H9  SING N N 42 
A1BE2 C16 H10 SING N N 43 
A1BE2 C16 H11 SING N N 44 
A1BE2 C19 H12 SING N N 45 
A1BE2 C20 H13 SING N N 46 
A1BE2 C22 H14 SING N N 47 
A1BE2 C23 H15 SING N N 48 
A1BE2 C3  H16 SING N N 49 
A1BE2 C3  H17 SING N N 50 
A1BE2 C3  H18 SING N N 51 
A1BE2 C5  H19 SING N N 52 
A1BE2 C5  H20 SING N N 53 
A1BE2 C6  H21 SING N N 54 
A1BE2 C6  H22 SING N N 55 
A1BE2 C7  H23 SING N N 56 
A1BE2 C8  H24 SING N N 57 
A1BE2 C8  H25 SING N N 58 
A1BE2 C9  H26 SING N N 59 
A1BE2 C9  H27 SING N N 60 
A1BE2 N2  H28 SING N N 61 
A1BE2 N4  H29 SING N N 62 
# 
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 
A1BE2 SMILES           ACDLabs              14.52   "O=C(N1CCC(NC2=NC=3CCCCC=3C(=O)N2)CC1)C(C)(C)c1ccc(Cl)cc1"                                                                                                         
A1BE2 InChI            InChI                1.06    "InChI=1S/C23H29ClN4O2/c1-23(2,15-7-9-16(24)10-8-15)21(30)28-13-11-17(12-14-28)25-22-26-19-6-4-3-5-18(19)20(29)27-22/h7-10,17H,3-6,11-14H2,1-2H3,(H2,25,26,27,29)" 
A1BE2 InChIKey         InChI                1.06    PESFZHBYDNVCKA-UHFFFAOYSA-N                                                                                                                                        
A1BE2 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(=O)N2)c4ccc(Cl)cc4"                                                                                                        
A1BE2 SMILES           CACTVS               3.385   "CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(=O)N2)c4ccc(Cl)cc4"                                                                                                        
A1BE2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ccc(cc1)Cl)C(=O)N2CCC(CC2)NC3=NC4=C(CCCC4)C(=O)N3"                                                                                                        
A1BE2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(c1ccc(cc1)Cl)C(=O)N2CCC(CC2)NC3=NC4=C(CCCC4)C(=O)N3"                                                                                                        
# 
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 
A1BE2 "SYSTEMATIC NAME" ACDLabs              14.52   "2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-4(3H)-one"     
A1BE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[1-[2-(4-chlorophenyl)-2-methyl-propanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-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 
A1BE2 "Create component" 2024-11-01 RCSB 
A1BE2 "Initial release"  2024-12-11 RCSB 
# 
