data_A1AE4
# 
_chem_comp.id                                    A1AE4 
_chem_comp.name                                  "N-{2-[4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinazolin-7-yl}-4-methoxy-6-phenylpyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H26 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-20 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        506.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AE4 
_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        8W25 
_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 
A1AE4 C12 C1  C 0 1 Y N N N N N 252.939 161.459 155.513 -10.367 1.576  -0.812 C12 A1AE4 1  
A1AE4 C13 C2  C 0 1 Y N N N N N 254.096 161.939 156.137 -9.897  0.376  -1.315 C13 A1AE4 2  
A1AE4 C14 C3  C 0 1 Y N N N N N 254.013 162.998 157.049 -8.584  0.007  -1.110 C14 A1AE4 3  
A1AE4 C15 C4  C 0 1 N N N N N N 252.669 167.662 161.381 -2.328  -0.750 0.402  C15 A1AE4 4  
A1AE4 C18 C5  C 0 1 Y N N N N N 251.301 169.201 162.823 -0.582  -2.301 -0.030 C18 A1AE4 5  
A1AE4 C20 C6  C 0 1 Y N N N N N 249.804 170.329 164.371 1.065   -4.029 0.195  C20 A1AE4 6  
A1AE4 C21 C7  C 0 1 Y N N N N N 250.769 171.343 164.554 2.071   -3.067 0.119  C21 A1AE4 7  
A1AE4 C25 C8  C 0 1 N N N N N N 252.603 173.283 164.796 4.059   -1.185 -0.030 C25 A1AE4 8  
A1AE4 C28 C9  C 0 1 Y N N N N N 252.247 170.214 163.022 0.407   -1.331 -0.107 C28 A1AE4 9  
A1AE4 C29 C10 C 0 1 Y N N N N N 253.599 174.409 164.847 5.122   -0.162 -0.111 C29 A1AE4 10 
A1AE4 C01 C11 C 0 1 N N N N N N 249.880 167.967 158.084 -3.831  2.955  1.937  C01 A1AE4 11 
A1AE4 O02 O1  O 0 1 N N N N N N 250.714 167.726 159.221 -3.304  1.725  1.436  O02 A1AE4 12 
A1AE4 C03 C12 C 0 1 Y N N N N N 251.629 166.701 159.274 -4.154  0.927  0.745  C03 A1AE4 13 
A1AE4 C04 C13 C 0 1 Y N N N N N 252.567 166.652 160.307 -3.720  -0.303 0.215  C04 A1AE4 14 
A1AE4 C05 C14 C 0 1 Y N N N N N 253.534 165.652 160.287 -4.630  -1.094 -0.490 C05 A1AE4 15 
A1AE4 N06 N1  N 0 1 Y N N N N N 253.604 164.724 159.324 -5.872  -0.701 -0.659 N06 A1AE4 16 
A1AE4 C07 C15 C 0 1 Y N N N N N 252.680 164.719 158.353 -6.317  0.454  -0.173 C07 A1AE4 17 
A1AE4 C08 C16 C 0 1 Y N N N N N 251.686 165.712 158.290 -5.477  1.298  0.546  C08 A1AE4 18 
A1AE4 C09 C17 C 0 1 Y N N N N N 252.768 163.604 157.358 -7.729  0.845  -0.396 C09 A1AE4 19 
A1AE4 C10 C18 C 0 1 Y N N N N N 251.611 163.100 156.712 -8.209  2.054  0.108  C10 A1AE4 20 
A1AE4 C11 C19 C 0 1 Y N N N N N 251.697 162.041 155.796 -9.525  2.413  -0.103 C11 A1AE4 21 
A1AE4 O16 O2  O 0 1 N N N N N N 253.761 168.007 161.781 -1.543  -0.053 1.017  O16 A1AE4 22 
A1AE4 N17 N2  N 0 1 N N N N N N 251.505 168.151 161.899 -1.924  -1.929 -0.110 N17 A1AE4 23 
A1AE4 C19 C20 C 0 1 Y N N N N N 250.078 169.273 163.495 -0.244  -3.646 0.120  C19 A1AE4 24 
A1AE4 C22 C21 C 0 1 N N N N N N 250.583 172.459 165.364 3.497   -3.427 0.193  C22 A1AE4 25 
A1AE4 O23 O3  O 0 1 N N N N N N 249.452 172.628 166.069 3.842   -4.589 0.324  O23 A1AE4 26 
A1AE4 N24 N3  N 0 1 N N N N N N 251.462 173.431 165.458 4.409   -2.444 0.112  N24 A1AE4 27 
A1AE4 N26 N4  N 0 1 N N N N N N 252.884 172.260 163.995 2.762   -0.782 -0.105 N26 A1AE4 28 
A1AE4 C27 C22 C 0 1 Y N N N N N 251.989 171.284 163.875 1.738   -1.707 -0.033 C27 A1AE4 29 
A1AE4 C30 C23 C 0 1 Y N N N N N 253.238 175.704 165.283 6.464   -0.539 -0.037 C30 A1AE4 30 
A1AE4 C31 C24 C 0 1 Y N N N N N 254.165 176.753 165.322 7.452   0.421  -0.113 C31 A1AE4 31 
A1AE4 C32 C25 C 0 1 Y N N N N N 255.507 176.551 164.942 7.114   1.755  -0.263 C32 A1AE4 32 
A1AE4 C33 C26 C 0 1 Y N N N N N 255.883 175.258 164.528 5.786   2.135  -0.336 C33 A1AE4 33 
A1AE4 C34 C27 C 0 1 Y N N N N N 254.950 174.214 164.474 4.788   1.184  -0.267 C34 A1AE4 34 
A1AE4 C35 C28 C 0 1 N N N N N N 256.565 177.678 165.000 8.198   2.798  -0.345 C35 A1AE4 35 
A1AE4 C36 C29 C 0 1 N N N N N N 257.182 177.920 163.612 8.602   3.000  -1.807 C36 A1AE4 36 
A1AE4 C37 C30 C 0 1 N N N N N N 256.030 179.018 165.534 7.680   4.119  0.228  C37 A1AE4 37 
A1AE4 O38 O4  O 0 1 N N N N N N 257.600 177.272 165.875 9.334   2.366  0.407  O38 A1AE4 38 
A1AE4 H1  H1  H 0 1 N N N N N N 253.004 160.639 154.813 -11.395 1.863  -0.979 H1  A1AE4 39 
A1AE4 H2  H2  H 0 1 N N N N N N 255.054 161.492 155.915 -10.560 -0.273 -1.868 H2  A1AE4 40 
A1AE4 H3  H3  H 0 1 N N N N N N 254.912 163.360 157.525 -8.218  -0.931 -1.502 H3  A1AE4 41 
A1AE4 H4  H4  H 0 1 N N N N N N 248.864 170.368 164.902 1.319   -5.072 0.312  H4  A1AE4 42 
A1AE4 H5  H5  H 0 1 N N N N N N 253.194 170.165 162.505 0.141   -0.291 -0.224 H5  A1AE4 43 
A1AE4 H6  H6  H 0 1 N N N N N N 249.236 168.837 158.279 -3.049  3.496  2.469  H6  A1AE4 44 
A1AE4 H7  H7  H 0 1 N N N N N N 250.509 168.167 157.204 -4.192  3.561  1.106  H7  A1AE4 45 
A1AE4 H8  H8  H 0 1 N N N N N N 249.254 167.082 157.894 -4.656  2.746  2.619  H8  A1AE4 46 
A1AE4 H9  H9  H 0 1 N N N N N N 254.262 165.623 161.085 -4.309  -2.040 -0.901 H9  A1AE4 47 
A1AE4 H10 H10 H 0 1 N N N N N N 250.969 165.710 157.483 -5.847  2.235  0.937  H10 A1AE4 48 
A1AE4 H11 H11 H 0 1 N N N N N N 250.648 163.538 156.929 -7.552  2.708  0.662  H11 A1AE4 49 
A1AE4 H12 H12 H 0 1 N N N N N N 250.805 161.674 155.309 -9.897  3.348  0.287  H12 A1AE4 50 
A1AE4 H13 H13 H 0 1 N N N N N N 250.673 167.699 161.577 -2.566  -2.520 -0.534 H13 A1AE4 51 
A1AE4 H14 H14 H 0 1 N N N N N N 249.336 168.505 163.336 -1.024  -4.391 0.179  H14 A1AE4 52 
A1AE4 H15 H15 H 0 1 N N N N N N 253.749 172.225 163.494 2.555   0.160  -0.209 H15 A1AE4 53 
A1AE4 H16 H16 H 0 1 N N N N N N 252.221 175.889 165.594 6.729   -1.579 0.080  H16 A1AE4 54 
A1AE4 H17 H17 H 0 1 N N N N N N 253.846 177.732 165.648 8.491   0.132  -0.056 H17 A1AE4 55 
A1AE4 H18 H18 H 0 1 N N N N N N 256.908 175.068 164.247 5.529   3.178  -0.452 H18 A1AE4 56 
A1AE4 H19 H19 H 0 1 N N N N N N 255.269 173.238 164.140 3.752   1.482  -0.325 H19 A1AE4 57 
A1AE4 H20 H20 H 0 1 N N N N N N 257.930 178.724 163.678 7.736   3.330  -2.381 H20 A1AE4 58 
A1AE4 H21 H21 H 0 1 N N N N N N 257.666 176.997 163.260 9.386   3.755  -1.867 H21 A1AE4 59 
A1AE4 H22 H22 H 0 1 N N N N N N 256.391 178.212 162.905 8.971   2.059  -2.216 H22 A1AE4 60 
A1AE4 H23 H23 H 0 1 N N N N N N 255.584 178.865 166.528 7.393   3.975  1.269  H23 A1AE4 61 
A1AE4 H24 H24 H 0 1 N N N N N N 256.857 179.739 165.610 8.464   4.874  0.168  H24 A1AE4 62 
A1AE4 H25 H25 H 0 1 N N N N N N 255.266 179.408 164.845 6.814   4.449  -0.346 H25 A1AE4 63 
A1AE4 H26 H26 H 0 1 N N N N N N 257.241 177.117 166.741 10.073  2.990  0.398  H26 A1AE4 64 
# 
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 
A1AE4 C12 C11 DOUB Y N 1  
A1AE4 C12 C13 SING Y N 2  
A1AE4 C11 C10 SING Y N 3  
A1AE4 C13 C14 DOUB Y N 4  
A1AE4 C10 C09 DOUB Y N 5  
A1AE4 C14 C09 SING Y N 6  
A1AE4 C09 C07 SING N N 7  
A1AE4 C01 O02 SING N N 8  
A1AE4 C08 C07 DOUB Y N 9  
A1AE4 C08 C03 SING Y N 10 
A1AE4 C07 N06 SING Y N 11 
A1AE4 O02 C03 SING N N 12 
A1AE4 C03 C04 DOUB Y N 13 
A1AE4 N06 C05 DOUB Y N 14 
A1AE4 C05 C04 SING Y N 15 
A1AE4 C04 C15 SING N N 16 
A1AE4 C15 O16 DOUB N N 17 
A1AE4 C15 N17 SING N N 18 
A1AE4 N17 C18 SING N N 19 
A1AE4 C18 C28 DOUB Y N 20 
A1AE4 C18 C19 SING Y N 21 
A1AE4 C28 C27 SING Y N 22 
A1AE4 C19 C20 DOUB Y N 23 
A1AE4 C36 C35 SING N N 24 
A1AE4 C27 N26 SING N N 25 
A1AE4 C27 C21 DOUB Y N 26 
A1AE4 N26 C25 SING N N 27 
A1AE4 C20 C21 SING Y N 28 
A1AE4 C34 C33 DOUB Y N 29 
A1AE4 C34 C29 SING Y N 30 
A1AE4 C33 C32 SING Y N 31 
A1AE4 C21 C22 SING N N 32 
A1AE4 C25 C29 SING N N 33 
A1AE4 C25 N24 DOUB N N 34 
A1AE4 C29 C30 DOUB Y N 35 
A1AE4 C32 C35 SING N N 36 
A1AE4 C32 C31 DOUB Y N 37 
A1AE4 C35 C37 SING N N 38 
A1AE4 C35 O38 SING N N 39 
A1AE4 C30 C31 SING Y N 40 
A1AE4 C22 N24 SING N N 41 
A1AE4 C22 O23 DOUB N N 42 
A1AE4 C12 H1  SING N N 43 
A1AE4 C13 H2  SING N N 44 
A1AE4 C14 H3  SING N N 45 
A1AE4 C20 H4  SING N N 46 
A1AE4 C28 H5  SING N N 47 
A1AE4 C01 H6  SING N N 48 
A1AE4 C01 H7  SING N N 49 
A1AE4 C01 H8  SING N N 50 
A1AE4 C05 H9  SING N N 51 
A1AE4 C08 H10 SING N N 52 
A1AE4 C10 H11 SING N N 53 
A1AE4 C11 H12 SING N N 54 
A1AE4 N17 H13 SING N N 55 
A1AE4 C19 H14 SING N N 56 
A1AE4 N26 H15 SING N N 57 
A1AE4 C30 H16 SING N N 58 
A1AE4 C31 H17 SING N N 59 
A1AE4 C33 H18 SING N N 60 
A1AE4 C34 H19 SING N N 61 
A1AE4 C36 H20 SING N N 62 
A1AE4 C36 H21 SING N N 63 
A1AE4 C36 H22 SING N N 64 
A1AE4 C37 H23 SING N N 65 
A1AE4 C37 H24 SING N N 66 
A1AE4 C37 H25 SING N N 67 
A1AE4 O38 H26 SING N N 68 
# 
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 
A1AE4 SMILES           ACDLabs              12.01 "COc1cc(ncc1C(=O)Nc1ccc2c(c1)NC(=NC2=O)c1ccc(cc1)C(C)(C)O)c1ccccc1"                                                                                                                  
A1AE4 InChI            InChI                1.06  "InChI=1S/C30H26N4O4/c1-30(2,37)20-11-9-19(10-12-20)27-33-25-15-21(13-14-22(25)28(35)34-27)32-29(36)23-17-31-24(16-26(23)38-3)18-7-5-4-6-8-18/h4-17,37H,1-3H3,(H,32,36)(H,33,34,35)" 
A1AE4 InChIKey         InChI                1.06  KVOHBVVFLUPAFE-UHFFFAOYSA-N                                                                                                                                                          
A1AE4 SMILES_CANONICAL CACTVS               3.385 "COc1cc(ncc1C(=O)Nc2ccc3C(=O)N=C(Nc3c2)c4ccc(cc4)C(C)(C)O)c5ccccc5"                                                                                                                  
A1AE4 SMILES           CACTVS               3.385 "COc1cc(ncc1C(=O)Nc2ccc3C(=O)N=C(Nc3c2)c4ccc(cc4)C(C)(C)O)c5ccccc5"                                                                                                                  
A1AE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(cc1)C2=NC(=O)c3ccc(cc3N2)NC(=O)c4cnc(cc4OC)c5ccccc5)O"                                                                                                                  
A1AE4 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(cc1)C2=NC(=O)c3ccc(cc3N2)NC(=O)c4cnc(cc4OC)c5ccccc5)O"                                                                                                                  
# 
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 
A1AE4 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-[4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinazolin-7-yl}-4-methoxy-6-phenylpyridine-3-carboxamide"           
A1AE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methoxy-~{N}-[4-oxidanylidene-2-[4-(2-oxidanylpropan-2-yl)phenyl]-1~{H}-quinazolin-7-yl]-6-phenyl-pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AE4 "Create component" 2024-02-20 RCSB 
A1AE4 "Initial release"  2025-07-09 RCSB 
# 
