data_A1AX1
# 
_chem_comp.id                                    A1AX1 
_chem_comp.name                                  "3-(4-tert-butylphenyl)-3-oxopropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        219.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AX1 
_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        7HAC 
_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 
A1AX1 C11  C1  C 0 1 N N N N N N 6.589 -9.470  -22.708 1.932  -0.417 0.005  C11  A1AX1 1  
A1AX1 C12  C2  C 0 1 N N N N N N 5.491 -8.429  -22.702 2.817  0.802  0.004  C12  A1AX1 2  
A1AX1 C13  C3  C 0 1 N N N N N N 4.693 -8.468  -21.411 4.262  0.374  -0.001 C13  A1AX1 3  
A1AX1 C1   C4  C 0 1 N N N N N N 7.358 -15.351 -24.959 -4.369 -0.487 1.245  C1   A1AX1 4  
A1AX1 C10  C5  C 0 1 Y N N N N N 7.481 -12.640 -24.425 -1.477 1.147  0.005  C10  A1AX1 5  
A1AX1 C2   C6  C 0 1 N N N N N N 6.303 -14.479 -25.645 -3.785 0.181  -0.001 C2   A1AX1 6  
A1AX1 C3   C7  C 0 1 N N N N N N 6.740 -14.235 -27.083 -4.366 -0.479 -1.253 C3   A1AX1 7  
A1AX1 C4   C8  C 0 1 N N N N N N 4.947 -15.186 -25.616 -4.142 1.669  0.004  C4   A1AX1 8  
A1AX1 C5   C9  C 0 1 Y N N N N N 6.273 -13.155 -24.881 -2.287 0.024  0.001  C5   A1AX1 9  
A1AX1 C6   C10 C 0 1 Y N N N N N 5.116 -12.418 -24.629 -1.727 -1.241 -0.003 C6   A1AX1 10 
A1AX1 C7   C11 C 0 1 Y N N N N N 5.167 -11.221 -23.931 -0.356 -1.393 -0.001 C7   A1AX1 11 
A1AX1 C8   C12 C 0 1 Y N N N N N 6.388 -10.731 -23.474 0.468  -0.264 0.003  C8   A1AX1 12 
A1AX1 C9   C13 C 0 1 Y N N N N N 7.547 -11.452 -23.730 -0.105 1.012  0.001  C9   A1AX1 13 
A1AX1 N1   N1  N 0 1 N N N N N N 5.058 -9.382  -20.527 5.240  1.302  -0.003 N1   A1AX1 14 
A1AX1 O1   O1  O 0 1 N N N N N N 7.606 -9.308  -22.062 2.426  -1.525 0.002  O1   A1AX1 15 
A1AX1 O2   O2  O 0 1 N N N N N N 3.768 -7.670  -21.230 4.545  -0.805 -0.004 O2   A1AX1 16 
A1AX1 H123 H1  H 0 0 N N N N N N 5.943 -7.432  -22.813 2.612  1.399  -0.885 H123 A1AX1 17 
A1AX1 H122 H2  H 0 0 N N N N N N 4.813 -8.620  -23.547 2.618  1.397  0.895  H122 A1AX1 18 
A1AX1 H13  H3  H 0 1 N N N N N N 7.059 -15.538 -23.917 -4.115 -1.547 1.242  H13  A1AX1 19 
A1AX1 H11  H4  H 0 1 N N N N N N 7.445 -16.309 -25.493 -3.956 -0.017 2.137  H11  A1AX1 20 
A1AX1 H12  H5  H 0 1 N N N N N N 8.328 -14.833 -24.974 -5.453 -0.374 1.244  H12  A1AX1 21 
A1AX1 H10  H6  H 0 1 N N N N N N 8.392 -13.186 -24.621 -1.921 2.131  0.007  H10  A1AX1 22 
A1AX1 H33  H7  H 0 1 N N N N N N 5.993 -13.609 -27.593 -5.450 -0.365 -1.254 H33  A1AX1 23 
A1AX1 H32  H8  H 0 1 N N N N N N 7.713 -13.722 -27.088 -3.950 -0.002 -2.141 H32  A1AX1 24 
A1AX1 H31  H9  H 0 1 N N N N N N 6.830 -15.198 -27.607 -4.112 -1.538 -1.257 H31  A1AX1 25 
A1AX1 H43  H10 H 0 1 N N N N N N 4.193 -14.555 -26.110 -3.729 2.139  0.896  H43  A1AX1 26 
A1AX1 H42  H11 H 0 1 N N N N N N 5.024 -16.148 -26.145 -3.726 2.145  -0.884 H42  A1AX1 27 
A1AX1 H41  H12 H 0 1 N N N N N N 4.649 -15.364 -24.572 -5.227 1.783  0.003  H41  A1AX1 28 
A1AX1 H6   H13 H 0 1 N N N N N N 4.164 -12.786 -24.983 -2.365 -2.112 -0.007 H6   A1AX1 29 
A1AX1 H7   H14 H 0 1 N N N N N N 4.259 -10.668 -23.741 0.079  -2.382 -0.004 H7   A1AX1 30 
A1AX1 H9   H15 H 0 1 N N N N N N 8.501 -11.081 -23.384 0.526  1.889  0.004  H9   A1AX1 31 
A1AX1 HN12 H16 H 0 0 N N N N N N 4.576 -9.454  -19.654 5.014  2.245  -0.001 HN12 A1AX1 32 
A1AX1 HN11 H17 H 0 0 N N N N N N 5.816 -10.001 -20.732 6.170  1.026  -0.006 HN11 A1AX1 33 
# 
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 
A1AX1 C1  C2   SING N N 1  
A1AX1 C2  C3   SING N N 2  
A1AX1 C2  C4   SING N N 3  
A1AX1 C2  C5   SING N N 4  
A1AX1 C5  C6   DOUB Y N 5  
A1AX1 C5  C10  SING Y N 6  
A1AX1 C6  C7   SING Y N 7  
A1AX1 C7  C8   DOUB Y N 8  
A1AX1 C8  C9   SING Y N 9  
A1AX1 C8  C11  SING N N 10 
A1AX1 C9  C10  DOUB Y N 11 
A1AX1 C11 O1   DOUB N N 12 
A1AX1 C11 C12  SING N N 13 
A1AX1 C12 C13  SING N N 14 
A1AX1 C13 N1   SING N N 15 
A1AX1 C13 O2   DOUB N N 16 
A1AX1 C12 H123 SING N N 17 
A1AX1 C12 H122 SING N N 18 
A1AX1 C1  H13  SING N N 19 
A1AX1 C1  H11  SING N N 20 
A1AX1 C1  H12  SING N N 21 
A1AX1 C10 H10  SING N N 22 
A1AX1 C3  H33  SING N N 23 
A1AX1 C3  H32  SING N N 24 
A1AX1 C3  H31  SING N N 25 
A1AX1 C4  H43  SING N N 26 
A1AX1 C4  H42  SING N N 27 
A1AX1 C4  H41  SING N N 28 
A1AX1 C6  H6   SING N N 29 
A1AX1 C7  H7   SING N N 30 
A1AX1 C9  H9   SING N N 31 
A1AX1 N1  HN12 SING N N 32 
A1AX1 N1  HN11 SING N N 33 
# 
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 
A1AX1 SMILES           ACDLabs              12.01 "CC(C)(C)c1ccc(cc1)C(=O)CC(N)=O"                                                           
A1AX1 InChI            InChI                1.06  "InChI=1S/C13H17NO2/c1-13(2,3)10-6-4-9(5-7-10)11(15)8-12(14)16/h4-7H,8H2,1-3H3,(H2,14,16)" 
A1AX1 InChIKey         InChI                1.06  FQSRTGNIILJASA-UHFFFAOYSA-N                                                                
A1AX1 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C(=O)CC(N)=O"                                                           
A1AX1 SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C(=O)CC(N)=O"                                                           
A1AX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C(=O)CC(=O)N"                                                           
A1AX1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C(=O)CC(=O)N"                                                           
# 
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 
A1AX1 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(4-tert-butylphenyl)-3-oxopropanamide"               
A1AX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(4-~{tert}-butylphenyl)-3-oxidanylidene-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 
A1AX1 "Create component" 2024-07-11 RCSB 
A1AX1 "Initial release"  2025-03-26 RCSB 
# 
