data_A1H44
# 
_chem_comp.id                                    A1H44 
_chem_comp.name                                  "(2~{R})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-22 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        381.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H44 
_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        8S4W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H44 C10  C1  C 0 1 N N N N N N 12.313 -2.463  14.739 0.176  -3.585 0.124  C10  A1H44 1  
A1H44 C11  C2  C 0 1 Y N N N N N 11.890 -3.275  11.126 -2.121 -0.687 0.009  C11  A1H44 2  
A1H44 C14  C3  C 0 1 Y N N N N N 11.993 -4.419  10.360 -2.078 0.708  -0.030 C14  A1H44 3  
A1H44 C15  C4  C 0 1 Y N N N N N 11.747 -4.327  8.998  -3.252 1.431  -0.062 C15  A1H44 4  
A1H44 C16  C5  C 0 1 Y N N N N N 11.348 -3.122  8.444  -4.471 0.776  -0.054 C16  A1H44 5  
A1H44 C17  C6  C 0 1 Y N N N N N 11.209 -1.984  9.227  -4.521 -0.606 -0.016 C17  A1H44 6  
A1H44 C20  C7  C 0 1 N N N N N N 12.363 -2.451  6.316  -5.790 2.419  -1.362 C20  A1H44 7  
A1H44 C21  C8  C 0 1 N N N N N N 10.955 -4.388  6.312  -6.946 0.618  -0.073 C21  A1H44 8  
A1H44 C22  C9  C 0 1 N N N N N N 9.935  -2.158  6.563  -5.813 2.489  1.135  C22  A1H44 9  
A1H44 C01  C10 C 0 1 Y N N N N N 12.534 -4.002  16.603 2.679  -3.566 0.148  C01  A1H44 10 
A1H44 C02  C11 C 0 1 Y N N N N N 12.623 -5.300  17.095 3.863  -2.861 0.140  C02  A1H44 11 
A1H44 C03  C12 C 0 1 Y N N N N N 12.587 -6.376  16.258 3.860  -1.474 0.101  C03  A1H44 12 
A1H44 C04  C13 C 0 1 Y N N N N N 12.421 -6.131  14.924 2.671  -0.769 0.070  C04  A1H44 13 
A1H44 C05  C14 C 0 1 Y N N N N N 12.361 -4.822  14.432 1.452  -1.467 0.077  C05  A1H44 14 
A1H44 C06  C15 C 0 1 Y N N N N N 12.412 -3.746  15.247 1.466  -2.879 0.117  C06  A1H44 15 
A1H44 C08  C16 C 0 1 N N N N N N 12.108 -3.396  12.635 -0.866 -1.467 0.049  C08  A1H44 16 
A1H44 C18  C17 C 0 1 Y N N N N N 11.444 -2.075  10.587 -3.354 -1.340 0.016  C18  A1H44 17 
A1H44 C19  C18 C 0 1 N N N N N N 11.114 -3.034  6.920  -5.750 1.572  -0.089 C19  A1H44 18 
A1H44 C23  C19 C 0 1 N N N N N N 12.885 -8.515  14.151 3.750  1.281  -0.465 C23  A1H44 19 
A1H44 C25  C20 C 0 1 N N R N N N 12.919 -9.432  12.960 3.816  2.785  -0.393 C25  A1H44 20 
A1H44 C26  C21 C 0 1 N N N N N N 11.640 -10.223 12.861 3.886  3.222  1.072  C26  A1H44 21 
A1H44 N07  N1  N 0 1 N N N N N N 12.212 -4.647  13.138 0.271  -0.821 0.048  N07  A1H44 22 
A1H44 N09  N2  N 0 1 N N N N N N 12.158 -2.308  13.429 -0.948 -2.833 0.086  N09  A1H44 23 
A1H44 N13  N3  N 0 1 N N N N N N 12.419 -7.153  13.929 2.681  0.628  0.032  N13  A1H44 24 
A1H44 O12  O1  O 0 1 N N N N N N 12.371 -1.482  15.422 0.121  -4.801 0.158  O12  A1H44 25 
A1H44 O24  O2  O 0 1 N N N N N N 13.219 -8.933  15.204 4.660  0.658  -0.971 O24  A1H44 26 
A1H44 O27  O3  O 0 1 N N N N N N 11.969 -11.287 12.016 3.831  4.648  1.146  O27  A1H44 27 
A1H44 O28  O4  O 0 1 N N N N N N 13.053 -8.688  11.778 4.979  3.245  -1.084 O28  A1H44 28 
A1H44 H141 H1  H 0 0 N N N N N N 12.259 -5.364  10.811 -1.127 1.220  -0.035 H141 A1H44 29 
A1H44 H151 H2  H 0 0 N N N N N N 11.867 -5.196  8.369  -3.220 2.510  -0.091 H151 A1H44 30 
A1H44 H171 H3  H 0 0 N N N N N N 10.922 -1.043  8.781  -5.476 -1.110 -0.010 H171 A1H44 31 
A1H44 H202 H4  H 0 0 N N N N N N 12.240 -2.370  5.226  -5.746 1.766  -2.234 H202 A1H44 32 
A1H44 H201 H5  H 0 0 N N N N N N 12.543 -1.452  6.740  -6.716 2.995  -1.387 H201 A1H44 33 
A1H44 H203 H6  H 0 0 N N N N N N 13.219 -3.105  6.541  -4.939 3.099  -1.373 H203 A1H44 34 
A1H44 H211 H7  H 0 0 N N N N N N 10.791 -4.287  5.229  -6.917 0.015  0.835  H211 A1H44 35 
A1H44 H212 H8  H 0 0 N N N N N N 11.865 -4.979  6.491  -7.871 1.194  -0.097 H212 A1H44 36 
A1H44 H213 H9  H 0 0 N N N N N N 10.092 -4.896  6.768  -6.901 -0.035 -0.945 H213 A1H44 37 
A1H44 H223 H10 H 0 0 N N N N N N 9.815  -2.131  5.470  -4.962 3.169  1.124  H223 A1H44 38 
A1H44 H222 H11 H 0 0 N N N N N N 9.023  -2.566  7.022  -6.739 3.065  1.110  H222 A1H44 39 
A1H44 H221 H12 H 0 0 N N N N N N 10.109 -1.139  6.938  -5.785 1.886  2.043  H221 A1H44 40 
A1H44 H011 H13 H 0 0 N N N N N N 12.561 -3.173  17.295 2.690  -4.645 0.178  H011 A1H44 41 
A1H44 H021 H14 H 0 0 N N N N N N 12.722 -5.458  18.159 4.802  -3.393 0.165  H021 A1H44 42 
A1H44 H031 H15 H 0 0 N N N N N N 12.686 -7.383  16.635 4.798  -0.938 0.096  H031 A1H44 43 
A1H44 H181 H16 H 0 0 N N N N N N 11.282 -1.219  11.225 -3.394 -2.419 0.045  H181 A1H44 44 
A1H44 H251 H17 H 0 0 N N N N N N 13.762 -10.130 13.071 2.926  3.210  -0.857 H251 A1H44 45 
A1H44 H261 H18 H 0 0 N N N N N N 11.329 -10.590 13.850 3.045  2.797  1.619  H261 A1H44 46 
A1H44 H262 H19 H 0 0 N N N N N N 10.835 -9.613  12.427 4.820  2.871  1.511  H262 A1H44 47 
A1H44 H091 H20 H 0 0 N N N N N N 12.079 -1.392  13.035 -1.817 -3.264 0.086  H091 A1H44 48 
A1H44 H131 H21 H 0 0 N N N N N N 12.075 -6.919  13.020 1.919  1.128  0.364  H131 A1H44 49 
A1H44 H271 H22 H 0 0 N N N N N N 11.209 -11.844 11.897 3.871  4.997  2.047  H271 A1H44 50 
A1H44 H281 H23 H 0 0 N N N N N N 13.073 -9.277  11.033 5.810  2.905  -0.724 H281 A1H44 51 
# 
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 
A1H44 C01 C02  DOUB Y N 1  
A1H44 C01 C06  SING Y N 2  
A1H44 C02 C03  SING Y N 3  
A1H44 C03 C04  DOUB Y N 4  
A1H44 C04 C05  SING Y N 5  
A1H44 C05 C06  DOUB Y N 6  
A1H44 N07 C08  DOUB N N 7  
A1H44 C08 N09  SING N N 8  
A1H44 N09 C10  SING N N 9  
A1H44 C05 N07  SING N N 10 
A1H44 C06 C10  SING N N 11 
A1H44 C08 C11  SING N N 12 
A1H44 C10 O12  DOUB N N 13 
A1H44 C04 N13  SING N N 14 
A1H44 C14 C15  DOUB Y N 15 
A1H44 C15 C16  SING Y N 16 
A1H44 C16 C17  DOUB Y N 17 
A1H44 C17 C18  SING Y N 18 
A1H44 C11 C14  SING Y N 19 
A1H44 C11 C18  DOUB Y N 20 
A1H44 C16 C19  SING N N 21 
A1H44 C19 C20  SING N N 22 
A1H44 C19 C21  SING N N 23 
A1H44 C19 C22  SING N N 24 
A1H44 N13 C23  SING N N 25 
A1H44 C23 O24  DOUB N N 26 
A1H44 C25 C23  SING N N 27 
A1H44 C25 C26  SING N N 28 
A1H44 C26 O27  SING N N 29 
A1H44 C25 O28  SING N N 30 
A1H44 C14 H141 SING N N 31 
A1H44 C15 H151 SING N N 32 
A1H44 C17 H171 SING N N 33 
A1H44 C20 H202 SING N N 34 
A1H44 C20 H201 SING N N 35 
A1H44 C20 H203 SING N N 36 
A1H44 C21 H211 SING N N 37 
A1H44 C21 H212 SING N N 38 
A1H44 C21 H213 SING N N 39 
A1H44 C22 H223 SING N N 40 
A1H44 C22 H222 SING N N 41 
A1H44 C22 H221 SING N N 42 
A1H44 C01 H011 SING N N 43 
A1H44 C02 H021 SING N N 44 
A1H44 C03 H031 SING N N 45 
A1H44 C18 H181 SING N N 46 
A1H44 C25 H251 SING N N 47 
A1H44 C26 H261 SING N N 48 
A1H44 C26 H262 SING N N 49 
A1H44 N09 H091 SING N N 50 
A1H44 N13 H131 SING N N 51 
A1H44 O27 H271 SING N N 52 
A1H44 O28 H281 SING N N 53 
# 
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 
A1H44 InChI            InChI                1.06  "InChI=1S/C21H23N3O4/c1-21(2,3)13-9-7-12(8-10-13)18-23-17-14(19(27)24-18)5-4-6-15(17)22-20(28)16(26)11-25/h4-10,16,25-26H,11H2,1-3H3,(H,22,28)(H,23,24,27)/t16-/m1/s1" 
A1H44 InChIKey         InChI                1.06  QAJQCCUJEOCJCQ-MRXNPFEDSA-N                                                                                                                                            
A1H44 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[C@H](O)CO)cccc3C(=O)N2"                                                                                                              
A1H44 SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[CH](O)CO)cccc3C(=O)N2"                                                                                                               
A1H44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)[C@@H](CO)O)C(=O)N2"                                                                                                             
A1H44 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)C(CO)O)C(=O)N2"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H44 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H44 "Create component" 2024-02-22 PDBE 
A1H44 "Initial release"  2025-03-05 RCSB 
# 
