data_A8J
# 
_chem_comp.id                                    A8J 
_chem_comp.name                                  "tert-butyl 3-ethanoylbenzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         317829-73-5 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-16 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        220.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A8J 
_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        8JCK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
A8J C14 C1  C 0 1 Y N N N N N -15.483 16.065 71.427 1.620  2.310  0.005  C14 A8J 1  
A8J C13 C2  C 0 1 Y N N N N N -14.453 15.183 71.868 0.354  1.756  0.003  C13 A8J 2  
A8J C11 C3  C 0 1 N N N N N N -10.428 11.927 71.515 -4.643 0.995  -0.004 C11 A8J 3  
A8J C10 C4  C 0 1 N N N N N N -8.881  13.398 70.094 -3.679 -0.941 1.247  C10 A8J 4  
A8J C01 C5  C 0 1 N N N N N N -12.826 18.184 67.534 5.159  -0.146 -0.012 C01 A8J 5  
A8J C02 C6  C 0 1 N N N N N N -13.844 18.161 68.759 3.782  -0.759 -0.002 C02 A8J 6  
A8J C03 C7  C 0 1 Y N N N N N -13.958 17.111 69.859 2.592  0.106  -0.004 C03 A8J 7  
A8J C04 C8  C 0 1 Y N N N N N -12.920 16.215 70.258 1.316  -0.460 0.005  C04 A8J 8  
A8J C05 C9  C 0 1 Y N N N N N -13.195 15.289 71.269 0.194  0.368  0.003  C05 A8J 9  
A8J C06 C10 C 0 1 N N N N N N -12.076 14.367 71.744 -1.160 -0.222 0.001  C06 A8J 10 
A8J C08 C11 C 0 1 N N N N N N -9.849  13.394 71.300 -3.543 -0.068 -0.002 C08 A8J 11 
A8J C09 C12 C 0 1 N N N N N N -9.088  13.778 72.597 -3.675 -0.942 -1.251 C09 A8J 12 
A8J C15 C13 C 0 1 Y N N N N N -15.229 17.021 70.453 2.736  1.498  0.002  C15 A8J 13 
A8J O07 O1  O 0 1 N N N N N N -10.868 14.404 71.019 -2.243 0.580  -0.000 O07 A8J 14 
A8J O12 O2  O 0 1 N N N N N N -12.275 13.731 72.730 -1.298 -1.429 0.002  O12 A8J 15 
A8J O16 O3  O 0 1 N N N N N N -14.748 18.891 68.841 3.655  -1.965 0.007  O16 A8J 16 
A8J H1  H1  H 0 1 N N N N N N -16.471 15.988 71.855 1.736  3.384  0.006  H1  A8J 17 
A8J H2  H2  H 0 1 N N N N N N -14.640 14.454 72.643 -0.514 2.398  0.002  H2  A8J 18 
A8J H3  H3  H 0 1 N N N N N N -11.116 11.926 72.373 -4.548 1.617  0.886  H3  A8J 19 
A8J H4  H4  H 0 1 N N N N N N -10.969 11.610 70.611 -4.546 1.616  -0.894 H4  A8J 20 
A8J H5  H5  H 0 1 N N N N N N -9.599  11.231 71.709 -5.618 0.508  -0.005 H5  A8J 21 
A8J H6  H6  H 0 1 N N N N N N -8.090  12.651 70.256 -4.654 -1.428 1.246  H6  A8J 22 
A8J H7  H7  H 0 1 N N N N N N -9.437  13.151 69.177 -2.895 -1.699 1.249  H7  A8J 23 
A8J H8  H8  H 0 1 N N N N N N -8.428  14.395 69.991 -3.584 -0.319 2.137  H8  A8J 24 
A8J H9  H9  H 0 1 N N N N N N -13.122 18.972 66.825 5.487  -0.006 -1.041 H9  A8J 25 
A8J H10 H10 H 0 1 N N N N N N -11.811 18.387 67.905 5.131  0.818  0.495  H10 A8J 26 
A8J H11 H11 H 0 1 N N N N N N -12.842 17.209 67.026 5.855  -0.808 0.505  H11 A8J 27 
A8J H12 H12 H 0 1 N N N N N N -11.947 16.252 69.791 1.198  -1.533 0.012  H12 A8J 28 
A8J H13 H13 H 0 1 N N N N N N -9.786  13.772 73.447 -4.651 -1.428 -1.252 H13 A8J 29 
A8J H14 H14 H 0 1 N N N N N N -8.283  13.051 72.778 -3.579 -0.320 -2.141 H14 A8J 30 
A8J H15 H15 H 0 1 N N N N N N -8.656  14.783 72.484 -2.892 -1.699 -1.250 H15 A8J 31 
A8J H16 H16 H 0 1 N N N N N N -16.012 17.700 70.150 3.722  1.938  -0.005 H16 A8J 32 
# 
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 
A8J C01 C02 SING N N 1  
A8J C02 O16 DOUB N N 2  
A8J C02 C03 SING N N 3  
A8J C03 C04 DOUB Y N 4  
A8J C03 C15 SING Y N 5  
A8J C10 C08 SING N N 6  
A8J C04 C05 SING Y N 7  
A8J C15 C14 DOUB Y N 8  
A8J O07 C08 SING N N 9  
A8J O07 C06 SING N N 10 
A8J C05 C06 SING N N 11 
A8J C05 C13 DOUB Y N 12 
A8J C08 C11 SING N N 13 
A8J C08 C09 SING N N 14 
A8J C14 C13 SING Y N 15 
A8J C06 O12 DOUB N N 16 
A8J C14 H1  SING N N 17 
A8J C13 H2  SING N N 18 
A8J C11 H3  SING N N 19 
A8J C11 H4  SING N N 20 
A8J C11 H5  SING N N 21 
A8J C10 H6  SING N N 22 
A8J C10 H7  SING N N 23 
A8J C10 H8  SING N N 24 
A8J C01 H9  SING N N 25 
A8J C01 H10 SING N N 26 
A8J C01 H11 SING N N 27 
A8J C04 H12 SING N N 28 
A8J C09 H13 SING N N 29 
A8J C09 H14 SING N N 30 
A8J C09 H15 SING N N 31 
A8J C15 H16 SING N N 32 
# 
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 
A8J InChI            InChI                1.06  "InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3" 
A8J InChIKey         InChI                1.06  YESSMNWGVXXGJB-UHFFFAOYSA-N                                                
A8J SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1cccc(c1)C(=O)OC(C)(C)C"                                           
A8J SMILES           CACTVS               3.385 "CC(=O)c1cccc(c1)C(=O)OC(C)(C)C"                                           
A8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cccc(c1)C(=O)OC(C)(C)C"                                           
A8J SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cccc(c1)C(=O)OC(C)(C)C"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A8J 
_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        "~{tert}-butyl 3-ethanoylbenzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A8J "Create component" 2023-05-16 PDBC 
A8J "Initial release"  2024-05-15 RCSB 
A8J "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A8J 
_pdbx_chem_comp_synonyms.name         317829-73-5 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A8J 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C01 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
