data_A1BEQ
# 
_chem_comp.id                                    A1BEQ 
_chem_comp.name                                  "2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N4 O3" 
_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                        418.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEQ 
_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        9DQJ 
_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 
A1BEQ C1  C1  C 0 1 N N N N N N 126.912 131.164 92.090 4.796  -4.780 0.219  C1  A1BEQ 1  
A1BEQ C10 C2  C 0 1 N N N N N N 123.208 133.454 97.775 4.621  2.345  1.595  C10 A1BEQ 2  
A1BEQ C11 C3  C 0 1 N N N N N N 122.939 135.645 96.459 2.878  2.229  -0.326 C11 A1BEQ 3  
A1BEQ C12 C4  C 0 1 N N N N N N 121.989 135.729 94.140 0.907  2.408  -1.767 C12 A1BEQ 4  
A1BEQ C13 C5  C 0 1 N N N N N N 120.719 136.491 93.793 -0.473 2.835  -1.256 C13 A1BEQ 5  
A1BEQ C14 C6  C 0 1 N N N N N N 121.012 137.967 93.613 -1.175 1.629  -0.626 C14 A1BEQ 6  
A1BEQ C15 C7  C 0 1 N N N N N N 121.677 138.523 94.856 -0.354 1.124  0.563  C15 A1BEQ 7  
A1BEQ C16 C8  C 0 1 N N N N N N 122.929 137.727 95.181 1.027  0.678  0.073  C16 A1BEQ 8  
A1BEQ C17 C9  C 0 1 N N N N N N 121.374 138.988 91.433 -3.500 1.086  -0.048 C17 A1BEQ 9  
A1BEQ C18 C10 C 0 1 Y N N N N N 121.517 139.869 89.287 -4.152 -1.136 -0.250 C18 A1BEQ 10 
A1BEQ C19 C11 C 0 1 Y N N N N N 120.356 140.654 89.477 -5.454 -0.805 0.190  C19 A1BEQ 11 
A1BEQ C2  C12 C 0 1 Y N N N N N 126.094 132.912 93.491 4.908  -2.457 -0.275 C2  A1BEQ 12 
A1BEQ C20 C13 C 0 1 Y N N N N N 119.882 141.488 88.434 -6.426 -1.798 0.299  C20 A1BEQ 13 
A1BEQ C21 C14 C 0 1 Y N N N N N 120.563 141.525 87.244 -6.108 -3.099 -0.023 C21 A1BEQ 14 
A1BEQ C22 C15 C 0 1 Y N N N N N 121.714 140.742 87.062 -4.830 -3.428 -0.455 C22 A1BEQ 15 
A1BEQ C23 C16 C 0 1 Y N N N N N 122.182 139.934 88.056 -3.853 -2.464 -0.566 C23 A1BEQ 16 
A1BEQ C24 C17 C 0 1 N N N N N N 119.675 140.575 90.763 -5.740 0.599  0.516  C24 A1BEQ 17 
A1BEQ C3  C18 C 0 1 Y N N N N N 126.104 134.218 93.944 5.355  -1.380 -1.026 C3  A1BEQ 18 
A1BEQ C4  C19 C 0 1 Y N N N N N 125.190 134.617 94.895 4.955  -0.098 -0.698 C4  A1BEQ 19 
A1BEQ C5  C20 C 0 1 Y N N N N N 124.250 133.731 95.406 4.110  0.110  0.376  C5  A1BEQ 20 
A1BEQ C6  C21 C 0 1 Y N N N N N 124.260 132.424 94.940 3.663  -0.962 1.126  C6  A1BEQ 21 
A1BEQ C7  C22 C 0 1 Y N N N N N 125.170 132.013 93.993 4.060  -2.245 0.802  C7  A1BEQ 22 
A1BEQ C8  C23 C 0 1 N N N N N N 123.245 134.168 96.435 3.675  1.509  0.730  C8  A1BEQ 23 
A1BEQ C9  C24 C 0 1 N N N N N N 122.112 133.224 96.799 3.326  1.791  2.194  C9  A1BEQ 24 
A1BEQ N1  N1  N 0 1 N N N N N N 122.615 136.306 95.335 1.649  1.788  -0.661 N1  A1BEQ 25 
A1BEQ N2  N2  N 0 1 N N N N N N 121.824 138.197 92.422 -2.508 2.026  -0.166 N2  A1BEQ 26 
A1BEQ N3  N3  N 0 1 N N N N N N 122.015 139.044 90.277 -3.221 -0.157 -0.349 N3  A1BEQ 27 
A1BEQ N4  N4  N 0 1 N N N N N N 120.242 139.724 91.686 -4.730 1.490  0.384  N4  A1BEQ 28 
A1BEQ O1  O1  O 0 1 N N N N N N 126.996 132.509 92.544 5.295  -3.719 -0.598 O1  A1BEQ 29 
A1BEQ O2  O2  O 0 1 N N N N N N 123.068 136.249 97.521 3.342  3.206  -0.875 O2  A1BEQ 30 
A1BEQ O3  O3  O 0 1 N N N N N N 118.658 141.208 91.047 -6.841 0.945  0.900  O3  A1BEQ 31 
A1BEQ H1  H1  H 0 1 N N N N N N 127.692 130.982 91.336 3.707  -4.789 0.178  H1  A1BEQ 32 
A1BEQ H2  H2  H 0 1 N N N N N N 127.056 130.481 92.940 5.181  -5.732 -0.147 H2  A1BEQ 33 
A1BEQ H3  H3  H 0 1 N N N N N N 125.922 130.989 91.643 5.120  -4.629 1.248  H3  A1BEQ 34 
A1BEQ H4  H4  H 0 1 N N N N N N 123.929 132.651 97.988 5.558  1.883  1.907  H4  A1BEQ 35 
A1BEQ H5  H5  H 0 1 N N N N N N 123.012 134.025 98.695 4.667  3.416  1.400  H5  A1BEQ 36 
A1BEQ H6  H6  H 0 1 N N N N N N 121.739 134.675 94.333 0.790  1.689  -2.577 H6  A1BEQ 37 
A1BEQ H7  H7  H 0 1 N N N N N N 122.692 135.790 93.296 1.451  3.281  -2.128 H7  A1BEQ 38 
A1BEQ H8  H8  H 0 1 N N N N N N 119.989 136.364 94.606 -0.358 3.620  -0.509 H8  A1BEQ 39 
A1BEQ H9  H9  H 0 1 N N N N N N 120.301 136.089 92.858 -1.069 3.209  -2.088 H9  A1BEQ 40 
A1BEQ H10 H10 H 0 1 N N N N N N 120.051 138.487 93.485 -1.268 0.835  -1.367 H10 A1BEQ 41 
A1BEQ H11 H11 H 0 1 N N N N N N 121.950 139.575 94.683 -0.240 1.925  1.293  H11 A1BEQ 42 
A1BEQ H12 H12 H 0 1 N N N N N N 120.977 138.460 95.702 -0.866 0.280  1.026  H12 A1BEQ 43 
A1BEQ H13 H13 H 0 1 N N N N N N 123.656 137.849 94.365 1.649  0.410  0.927  H13 A1BEQ 44 
A1BEQ H14 H14 H 0 1 N N N N N N 123.363 138.104 96.119 0.920  -0.182 -0.588 H14 A1BEQ 45 
A1BEQ H15 H15 H 0 1 N N N N N N 118.995 142.088 88.574 -7.422 -1.549 0.635  H15 A1BEQ 46 
A1BEQ H16 H16 H 0 1 N N N N N N 120.212 142.159 86.443 -6.859 -3.870 0.060  H16 A1BEQ 47 
A1BEQ H17 H17 H 0 1 N N N N N N 122.238 140.780 86.118 -4.598 -4.453 -0.704 H17 A1BEQ 48 
A1BEQ H18 H18 H 0 1 N N N N N N 123.070 139.341 87.893 -2.862 -2.732 -0.903 H18 A1BEQ 49 
A1BEQ H19 H19 H 0 1 N N N N N N 126.824 134.922 93.555 6.015  -1.542 -1.865 H19 A1BEQ 50 
A1BEQ H20 H20 H 0 1 N N N N N N 125.205 135.637 95.249 5.303  0.741  -1.282 H20 A1BEQ 51 
A1BEQ H21 H21 H 0 1 N N N N N N 123.541 131.717 95.327 3.004  -0.797 1.965  H21 A1BEQ 52 
A1BEQ H22 H22 H 0 1 N N N N N N 125.163 130.991 93.643 3.711  -3.083 1.388  H22 A1BEQ 53 
A1BEQ H23 H23 H 0 1 N N N N N N 121.107 133.625 96.999 3.412  0.965  2.900  H23 A1BEQ 54 
A1BEQ H24 H24 H 0 1 N N N N N N 122.025 132.252 96.292 2.521  2.498  2.392  H24 A1BEQ 55 
A1BEQ H25 H25 H 0 1 N N N N N N 122.721 137.763 92.341 -2.689 2.953  0.055  H25 A1BEQ 56 
A1BEQ H26 H26 H 0 1 N N N N N N 119.809 139.638 92.583 -4.882 2.424  0.597  H26 A1BEQ 57 
# 
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 
A1BEQ C22 C21 DOUB Y N 1  
A1BEQ C22 C23 SING Y N 2  
A1BEQ C21 C20 SING Y N 3  
A1BEQ C23 C18 DOUB Y N 4  
A1BEQ C20 C19 DOUB Y N 5  
A1BEQ C18 C19 SING Y N 6  
A1BEQ C18 N3  SING N N 7  
A1BEQ C19 C24 SING N N 8  
A1BEQ N3  C17 DOUB N N 9  
A1BEQ C24 O3  DOUB N N 10 
A1BEQ C24 N4  SING N N 11 
A1BEQ C17 N4  SING N N 12 
A1BEQ C17 N2  SING N N 13 
A1BEQ C1  O1  SING N N 14 
A1BEQ N2  C14 SING N N 15 
A1BEQ O1  C2  SING N N 16 
A1BEQ C2  C3  DOUB Y N 17 
A1BEQ C2  C7  SING Y N 18 
A1BEQ C14 C13 SING N N 19 
A1BEQ C14 C15 SING N N 20 
A1BEQ C13 C12 SING N N 21 
A1BEQ C3  C4  SING Y N 22 
A1BEQ C7  C6  DOUB Y N 23 
A1BEQ C12 N1  SING N N 24 
A1BEQ C15 C16 SING N N 25 
A1BEQ C4  C5  DOUB Y N 26 
A1BEQ C6  C5  SING Y N 27 
A1BEQ C16 N1  SING N N 28 
A1BEQ N1  C11 SING N N 29 
A1BEQ C5  C8  SING N N 30 
A1BEQ C8  C11 SING N N 31 
A1BEQ C8  C9  SING N N 32 
A1BEQ C8  C10 SING N N 33 
A1BEQ C11 O2  DOUB N N 34 
A1BEQ C9  C10 SING N N 35 
A1BEQ C1  H1  SING N N 36 
A1BEQ C1  H2  SING N N 37 
A1BEQ C1  H3  SING N N 38 
A1BEQ C10 H4  SING N N 39 
A1BEQ C10 H5  SING N N 40 
A1BEQ C12 H6  SING N N 41 
A1BEQ C12 H7  SING N N 42 
A1BEQ C13 H8  SING N N 43 
A1BEQ C13 H9  SING N N 44 
A1BEQ C14 H10 SING N N 45 
A1BEQ C15 H11 SING N N 46 
A1BEQ C15 H12 SING N N 47 
A1BEQ C16 H13 SING N N 48 
A1BEQ C16 H14 SING N N 49 
A1BEQ C20 H15 SING N N 50 
A1BEQ C21 H16 SING N N 51 
A1BEQ C22 H17 SING N N 52 
A1BEQ C23 H18 SING N N 53 
A1BEQ C3  H19 SING N N 54 
A1BEQ C4  H20 SING N N 55 
A1BEQ C6  H21 SING N N 56 
A1BEQ C7  H22 SING N N 57 
A1BEQ C9  H23 SING N N 58 
A1BEQ C9  H24 SING N N 59 
A1BEQ N2  H25 SING N N 60 
A1BEQ N4  H26 SING N N 61 
# 
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 
A1BEQ SMILES           ACDLabs              14.52   "O=C(N1CCC(NC2=Nc3ccccc3C(=O)N2)CC1)C1(CC1)c1ccc(OC)cc1"                                                                                                        
A1BEQ InChI            InChI                1.06    "InChI=1S/C24H26N4O3/c1-31-18-8-6-16(7-9-18)24(12-13-24)22(30)28-14-10-17(11-15-28)25-23-26-20-5-3-2-4-19(20)21(29)27-23/h2-9,17H,10-15H2,1H3,(H2,25,26,27,29)" 
A1BEQ InChIKey         InChI                1.06    WAIAGNMCIITGRM-UHFFFAOYSA-N                                                                                                                                     
A1BEQ SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4"                                                                                                        
A1BEQ SMILES           CACTVS               3.385   "COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4"                                                                                                        
A1BEQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4"                                                                                                        
A1BEQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc5ccccc5C(=O)N4"                                                                                                        
# 
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 
A1BEQ "SYSTEMATIC NAME" ACDLabs              14.52   "2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one" 
A1BEQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[1-[1-(4-methoxyphenyl)cyclopropyl]carbonylpiperidin-4-yl]amino]-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 
A1BEQ "Create component" 2024-11-01 RCSB 
A1BEQ "Initial release"  2024-12-11 RCSB 
# 
