data_A1H43
# 
_chem_comp.id                                    A1H43 
_chem_comp.name                                  "(2~{S})-~{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                     A1H43 
_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        8S4V 
_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 
A1H43 C01  C1  C 0 1 Y N N N N N 3.818  12.431 -13.367 -2.745 -3.566 0.128  C01  A1H43 1  
A1H43 C02  C2  C 0 1 Y N N N N N 5.147  12.518 -12.878 -3.922 -2.853 0.190  C02  A1H43 2  
A1H43 C03  C3  C 0 1 Y N N N N N 6.240  12.481 -13.717 -3.909 -1.466 0.225  C03  A1H43 3  
A1H43 C04  C4  C 0 1 Y N N N N N 6.005  12.361 -15.065 -2.714 -0.770 0.198  C04  A1H43 4  
A1H43 C05  C5  C 0 1 Y N N N N N 4.697  12.297 -15.570 -1.502 -1.476 0.134  C05  A1H43 5  
A1H43 C06  C6  C 0 1 Y N N N N N 3.590  12.331 -14.736 -1.527 -2.888 0.099  C06  A1H43 6  
A1H43 C07  C7  C 0 1 N N N N N N 2.330  12.299 -15.286 -0.244 -3.604 0.033  C07  A1H43 7  
A1H43 N12  N1  N 0 1 N N N N N N 7.022  12.285 -16.086 -2.713 0.628  0.233  N12  A1H43 8  
A1H43 C13  C8  C 0 1 Y N N N N N 3.163  11.874 -18.937 2.075  -0.721 0.020  C13  A1H43 9  
A1H43 C14  C9  C 0 1 Y N N N N N 4.283  11.940 -19.756 3.302  -1.383 -0.048 C14  A1H43 10 
A1H43 C15  C10 C 0 1 Y N N N N N 1.936  11.485 -19.459 2.044  0.674  0.057  C15  A1H43 11 
A1H43 C16  C11 C 0 1 Y N N N N N 1.814  11.239 -20.833 3.223  1.389  0.025  C16  A1H43 12 
A1H43 C17  C12 C 0 1 Y N N N N N 2.938  11.351 -21.657 4.436  0.726  -0.042 C17  A1H43 13 
A1H43 C18  C13 C 0 1 Y N N N N N 4.159  11.686 -21.118 4.474  -0.657 -0.079 C18  A1H43 14 
A1H43 O21  O1  O 0 1 N N N N N N 8.887  12.719 -14.861 -4.625 0.728  -0.888 O21  A1H43 15 
A1H43 C09  C14 C 0 1 N N N N N N 3.315  12.073 -17.419 0.815  -1.493 0.048  C09  A1H43 16 
A1H43 C19  C15 C 0 1 N N N N N N 2.783  11.107 -23.208 5.720  1.513  -0.077 C19  A1H43 17 
A1H43 C20  C16 C 0 1 N N N N N N 8.430  12.464 -15.923 -3.696 1.318  -0.378 C20  A1H43 18 
A1H43 C22  C17 C 0 1 N N S N N N 9.206  12.238 -17.222 -3.642 2.823  -0.427 C22  A1H43 19 
A1H43 C23  C18 C 0 1 N N N N N N 10.691 12.405 -17.012 -3.755 3.384  0.992  C23  A1H43 20 
A1H43 C26  C19 C 0 1 N N N N N N 4.110  11.169 -23.913 5.832  2.363  1.190  C26  A1H43 21 
A1H43 C27  C20 C 0 1 N N N N N N 1.884  12.189 -23.780 6.907  0.550  -0.151 C27  A1H43 22 
A1H43 C28  C21 C 0 1 N N N N N N 2.081  9.775  -23.404 5.726  2.425  -1.305 C28  A1H43 23 
A1H43 N08  N2  N 0 1 N N N N N N 4.568  12.174 -16.897 -0.316 -0.838 0.106  N08  A1H43 24 
A1H43 N10  N3  N 0 1 N N N N N N 2.229  12.153 -16.609 0.886  -2.859 0.010  N10  A1H43 25 
A1H43 O11  O2  O 0 1 N N N N N N 1.276  12.389 -14.651 -0.200 -4.820 0.001  O11  A1H43 26 
A1H43 O24  O3  O 0 1 N N N N N N 8.648  13.077 -18.174 -4.724 3.313  -1.221 O24  A1H43 27 
A1H43 O25  O4  O 0 1 N N N N N N 11.327 12.211 -18.242 -3.587 4.803  0.958  O25  A1H43 28 
A1H43 H011 H1  H 0 0 N N N N N N 2.986  12.442 -12.679 -2.765 -4.646 0.106  H011 A1H43 29 
A1H43 H021 H2  H 0 0 N N N N N N 5.307  12.616 -11.815 -4.865 -3.379 0.212  H021 A1H43 30 
A1H43 H031 H3  H 0 0 N N N N N N 7.246  12.544 -13.328 -4.841 -0.924 0.274  H031 A1H43 31 
A1H43 H121 H4  H 0 0 N N N N N N 6.705  12.084 -17.013 -2.004 1.101  0.697  H121 A1H43 32 
A1H43 H141 H5  H 0 0 N N N N N N 5.247  12.188 -19.337 3.333  -2.463 -0.076 H141 A1H43 33 
A1H43 H151 H6  H 0 0 N N N N N N 1.081  11.373 -18.809 1.098  1.193  0.110  H151 A1H43 34 
A1H43 H161 H7  H 0 0 N N N N N N 0.858  10.965 -21.253 3.200  2.468  0.053  H161 A1H43 35 
A1H43 H181 H8  H 0 0 N N N N N N 5.027  11.752 -21.757 5.424  -1.168 -0.132 H181 A1H43 36 
A1H43 H221 H9  H 0 0 N N N N N N 9.034  11.194 -17.523 -2.696 3.138  -0.868 H221 A1H43 37 
A1H43 H231 H10 H 0 0 N N N N N N 10.903 13.417 -16.638 -4.737 3.145  1.400  H231 A1H43 38 
A1H43 H232 H11 H 0 0 N N N N N N 11.051 11.662 -16.285 -2.983 2.942  1.620  H232 A1H43 39 
A1H43 H262 H12 H 0 0 N N N N N N 3.963  10.995 -24.989 5.827  1.713  2.065  H262 A1H43 40 
A1H43 H263 H13 H 0 0 N N N N N N 4.560  12.161 -23.761 6.761  2.932  1.165  H263 A1H43 41 
A1H43 H261 H14 H 0 0 N N N N N N 4.778  10.397 -23.505 4.987  3.049  1.243  H261 A1H43 42 
A1H43 H271 H15 H 0 0 N N N N N N 1.765  12.033 -24.862 6.827  -0.056 -1.054 H271 A1H43 43 
A1H43 H273 H16 H 0 0 N N N N N N 0.899  12.143 -23.293 7.836  1.119  -0.176 H273 A1H43 44 
A1H43 H272 H17 H 0 0 N N N N N N 2.336  13.175 -23.599 6.902  -0.100 0.724  H272 A1H43 45 
A1H43 H283 H18 H 0 0 N N N N N N 1.959  9.579  -24.480 4.881  3.112  -1.252 H283 A1H43 46 
A1H43 H282 H19 H 0 0 N N N N N N 2.683  8.973  -22.951 6.655  2.995  -1.330 H282 A1H43 47 
A1H43 H281 H20 H 0 0 N N N N N N 1.092  9.808  -22.923 5.647  1.820  -2.208 H281 A1H43 48 
A1H43 H101 H21 H 0 0 N N N N N N 1.318  12.101 -17.019 1.750  -3.296 -0.033 H101 A1H43 49 
A1H43 H241 H22 H 0 0 N N N N N N 9.104  12.967 -19.000 -5.598 3.070  -0.887 H241 A1H43 50 
A1H43 H251 H23 H 0 0 N N N N N N 12.265 12.312 -18.133 -3.647 5.227  1.825  H251 A1H43 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 
A1H43 C01 C02  DOUB Y N 1  
A1H43 C02 C03  SING Y N 2  
A1H43 C03 C04  DOUB Y N 3  
A1H43 C04 C05  SING Y N 4  
A1H43 C05 C06  DOUB Y N 5  
A1H43 C01 C06  SING Y N 6  
A1H43 N08 C09  DOUB N N 7  
A1H43 C09 N10  SING N N 8  
A1H43 C07 N10  SING N N 9  
A1H43 C05 N08  SING N N 10 
A1H43 C07 C06  SING N N 11 
A1H43 C07 O11  DOUB N N 12 
A1H43 C04 N12  SING N N 13 
A1H43 C09 C13  SING N N 14 
A1H43 C15 C16  DOUB Y N 15 
A1H43 C16 C17  SING Y N 16 
A1H43 C17 C18  DOUB Y N 17 
A1H43 C14 C18  SING Y N 18 
A1H43 C14 C13  DOUB Y N 19 
A1H43 C13 C15  SING Y N 20 
A1H43 C17 C19  SING N N 21 
A1H43 N12 C20  SING N N 22 
A1H43 C20 O21  DOUB N N 23 
A1H43 C22 C20  SING N N 24 
A1H43 C22 C23  SING N N 25 
A1H43 C22 O24  SING N N 26 
A1H43 C23 O25  SING N N 27 
A1H43 C19 C26  SING N N 28 
A1H43 C19 C27  SING N N 29 
A1H43 C19 C28  SING N N 30 
A1H43 C01 H011 SING N N 31 
A1H43 C02 H021 SING N N 32 
A1H43 C03 H031 SING N N 33 
A1H43 N12 H121 SING N N 34 
A1H43 C14 H141 SING N N 35 
A1H43 C15 H151 SING N N 36 
A1H43 C16 H161 SING N N 37 
A1H43 C18 H181 SING N N 38 
A1H43 C22 H221 SING N N 39 
A1H43 C23 H231 SING N N 40 
A1H43 C23 H232 SING N N 41 
A1H43 C26 H262 SING N N 42 
A1H43 C26 H263 SING N N 43 
A1H43 C26 H261 SING N N 44 
A1H43 C27 H271 SING N N 45 
A1H43 C27 H273 SING N N 46 
A1H43 C27 H272 SING N N 47 
A1H43 C28 H283 SING N N 48 
A1H43 C28 H282 SING N N 49 
A1H43 C28 H281 SING N N 50 
A1H43 N10 H101 SING N N 51 
A1H43 O24 H241 SING N N 52 
A1H43 O25 H251 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 
A1H43 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-/m0/s1" 
A1H43 InChIKey         InChI                1.06  QAJQCCUJEOCJCQ-INIZCTEOSA-N                                                                                                                                            
A1H43 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[C@@H](O)CO)cccc3C(=O)N2"                                                                                                             
A1H43 SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[CH](O)CO)cccc3C(=O)N2"                                                                                                               
A1H43 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)[C@H](CO)O)C(=O)N2"                                                                                                              
A1H43 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           A1H43 
_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~{S})-~{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 
A1H43 "Create component" 2024-02-22 PDBE 
A1H43 "Initial release"  2025-03-05 RCSB 
# 
