data_A1A3P
# 
_chem_comp.id                                    A1A3P 
_chem_comp.name                                  "N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        246.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3P 
_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        7HG0 
_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 
A1A3P N1  N1  N 0 1 N N N N N N 17.969 -15.921 -23.719 3.693  0.126  0.421  N1  A1A3P 1  
A1A3P C4  C1  C 0 1 Y N N N N N 23.250 -15.821 -22.419 -1.353 0.341  0.823  C4  A1A3P 2  
A1A3P C5  C2  C 0 1 Y N N N N N 22.517 -16.886 -21.902 -0.998 -0.861 0.217  C5  A1A3P 3  
A1A3P C6  C3  C 0 1 N N N N N N 20.274 -16.242 -22.828 1.340  -0.481 0.366  C6  A1A3P 4  
A1A3P C7  C4  C 0 1 N N N N N N 18.869 -16.810 -22.977 2.754  -1.003 0.394  C7  A1A3P 5  
A1A3P C8  C5  C 0 1 N N N N N N 18.234 -15.926 -25.168 5.067  -0.336 0.687  C8  A1A3P 6  
A1A3P C10 C6  C 0 1 N N N N N N 15.889 -15.560 -24.712 5.139  1.348  -1.052 C10 A1A3P 7  
A1A3P C13 C7  C 0 1 Y N N N N N 24.538 -17.769 -20.935 -3.222 -1.115 -0.631 C13 A1A3P 8  
A1A3P O1  O1  O 0 1 N N N N N N 20.600 -15.199 -23.406 1.136  0.715  0.370  O1  A1A3P 9  
A1A3P C11 C8  C 0 1 N N N N N N 16.554 -16.290 -23.594 3.682  0.856  -0.864 C11 A1A3P 10 
A1A3P C9  C9  C 0 1 N N N N N N 16.867 -15.909 -25.821 5.949  0.154  -0.481 C9  A1A3P 11 
A1A3P N   N2  N 0 1 N N N N N N 21.104 -16.975 -22.037 0.304  -1.342 0.338  N   A1A3P 12 
A1A3P C3  C10 C 0 1 Y N N N N N 24.611 -15.726 -22.185 -2.635 0.815  0.711  C3  A1A3P 13 
A1A3P C12 C11 C 0 1 Y N N N N N 23.178 -17.868 -21.172 -1.940 -1.584 -0.509 C12 A1A3P 14 
A1A3P C2  C12 C 0 1 Y N N N N N 25.273 -16.690 -21.427 -3.587 0.088  -0.014 C2  A1A3P 15 
A1A3P C1  C13 C 0 1 N N N N N N 26.719 -16.546 -21.091 -4.961 0.592  -0.138 C1  A1A3P 16 
A1A3P O   O2  O 0 1 N N N N N N 27.213 -17.222 -20.210 -5.272 1.639  0.389  O   A1A3P 17 
A1A3P C   C14 C 0 1 N N N N N N 27.552 -15.553 -21.836 -5.984 -0.192 -0.918 C   A1A3P 18 
A1A3P H4  H2  H 0 1 N N N N N N 22.753 -15.064 -23.007 -0.619 0.899  1.386  H4  A1A3P 19 
A1A3P H6  H3  H 0 1 N N N N N N 18.933 -17.769 -23.511 2.935  -1.605 -0.496 H6  A1A3P 20 
A1A3P H7  H4  H 0 1 N N N N N N 18.450 -16.976 -21.974 2.897  -1.617 1.283  H7  A1A3P 21 
A1A3P H9  H5  H 0 1 N N N N N N 18.811 -15.036 -25.458 5.426  0.087  1.625  H9  A1A3P 22 
A1A3P H8  H6  H 0 1 N N N N N N 18.788 -16.832 -25.456 5.089  -1.425 0.737  H8  A1A3P 23 
A1A3P H13 H7  H 0 1 N N N N N N 15.840 -14.477 -24.528 5.365  1.504  -2.107 H13 A1A3P 24 
A1A3P H12 H8  H 0 1 N N N N N N 14.878 -15.944 -24.915 5.321  2.256  -0.477 H12 A1A3P 25 
A1A3P H17 H9  H 0 1 N N N N N N 25.037 -18.537 -20.362 -3.952 -1.677 -1.195 H17 A1A3P 26 
A1A3P H15 H10 H 0 1 N N N N N N 16.151 -15.968 -22.623 3.399  0.188  -1.678 H15 A1A3P 27 
A1A3P H14 H11 H 0 1 N N N N N N 16.422 -17.377 -23.704 2.999  1.704  -0.814 H14 A1A3P 28 
A1A3P H11 H12 H 0 1 N N N N N N 16.831 -15.151 -26.617 6.920  0.487  -0.117 H11 A1A3P 29 
A1A3P H10 H13 H 0 1 N N N N N N 16.631 -16.897 -26.244 6.064  -0.628 -1.231 H10 A1A3P 30 
A1A3P H5  H14 H 0 1 N N N N N N 20.660 -17.671 -21.474 0.465  -2.296 0.403  H5  A1A3P 31 
A1A3P H3  H15 H 0 1 N N N N N N 25.166 -14.895 -22.595 -2.909 1.747  1.181  H3  A1A3P 32 
A1A3P H16 H16 H 0 1 N N N N N N 22.627 -18.713 -20.788 -1.658 -2.512 -0.985 H16 A1A3P 33 
A1A3P H1  H17 H 0 1 N N N N N N 28.582 -15.575 -21.450 -6.493 -0.889 -0.253 H1  A1A3P 34 
A1A3P H   H18 H 0 1 N N N N N N 27.556 -15.807 -22.906 -6.712 0.493  -1.354 H   A1A3P 35 
A1A3P H2  H19 H 0 1 N N N N N N 27.131 -14.546 -21.700 -5.486 -0.748 -1.714 H2  A1A3P 36 
# 
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 
A1A3P C   C1  SING N N 1  
A1A3P O   C1  DOUB N N 2  
A1A3P C1  C2  SING N N 3  
A1A3P C2  C3  SING Y N 4  
A1A3P C3  C4  DOUB Y N 5  
A1A3P C4  C5  SING Y N 6  
A1A3P C5  N   SING N N 7  
A1A3P N   C6  SING N N 8  
A1A3P C6  O1  DOUB N N 9  
A1A3P C7  C6  SING N N 10 
A1A3P N1  C7  SING N N 11 
A1A3P N1  C8  SING N N 12 
A1A3P C8  C9  SING N N 13 
A1A3P C9  C10 SING N N 14 
A1A3P C10 C11 SING N N 15 
A1A3P C11 N1  SING N N 16 
A1A3P C12 C5  DOUB Y N 17 
A1A3P C13 C12 SING Y N 18 
A1A3P C2  C13 DOUB Y N 19 
A1A3P C4  H4  SING N N 20 
A1A3P C7  H6  SING N N 21 
A1A3P C7  H7  SING N N 22 
A1A3P C8  H9  SING N N 23 
A1A3P C8  H8  SING N N 24 
A1A3P C10 H13 SING N N 25 
A1A3P C10 H12 SING N N 26 
A1A3P C13 H17 SING N N 27 
A1A3P C11 H15 SING N N 28 
A1A3P C11 H14 SING N N 29 
A1A3P C9  H11 SING N N 30 
A1A3P C9  H10 SING N N 31 
A1A3P N   H5  SING N N 32 
A1A3P C3  H3  SING N N 33 
A1A3P C12 H16 SING N N 34 
A1A3P C   H1  SING N N 35 
A1A3P C   H   SING N N 36 
A1A3P C   H2  SING N N 37 
# 
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 
A1A3P SMILES           ACDLabs              14.52   "O=C(Nc1ccc(cc1)C(C)=O)CN1CCCC1"                                                                         
A1A3P InChI            InChI                1.06    "InChI=1S/C14H18N2O2/c1-11(17)12-4-6-13(7-5-12)15-14(18)10-16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,18)" 
A1A3P InChIKey         InChI                1.06    BTFSIMIIDGGVRU-UHFFFAOYSA-N                                                                              
A1A3P SMILES_CANONICAL CACTVS               3.385   "CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1"                                                                         
A1A3P SMILES           CACTVS               3.385   "CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1"                                                                         
A1A3P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)c1ccc(cc1)NC(=O)CN2CCCC2"                                                                         
A1A3P SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)c1ccc(cc1)NC(=O)CN2CCCC2"                                                                         
# 
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 
A1A3P "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide"      
A1A3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4-ethanoylphenyl)-2-pyrrolidin-1-yl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A3P "Create component" 2024-08-29 RCSB 
A1A3P "Initial release"  2024-11-06 RCSB 
# 
