data_A1AA9
# 
_chem_comp.id                                    A1AA9 
_chem_comp.name                                  "2-(piperidin-1-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        204.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AA9 
_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        7GSR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AA9 C13  C1  C 0 1 N N N N N N 47.184 -44.367 -4.801 3.744  -0.166 0.018  C13  A1AA9 1  
A1AA9 C15  C2  C 0 1 N N N N N N 49.304 -44.324 -6.167 1.594  -0.528 -1.199 C15  A1AA9 2  
A1AA9 C02  C3  C 0 1 N N N N N N 48.071 -47.999 -7.747 -1.329 1.744  -0.017 C02  A1AA9 3  
A1AA9 C04  C4  C 0 1 Y N N N N N 49.517 -47.613 -7.741 -1.536 0.284  -0.004 C04  A1AA9 4  
A1AA9 C05  C5  C 0 1 Y N N N N N 50.383 -48.361 -8.552 -2.830 -0.243 0.001  C05  A1AA9 5  
A1AA9 C06  C6  C 0 1 Y N N N N N 51.771 -48.074 -8.595 -3.016 -1.608 0.013  C06  A1AA9 6  
A1AA9 C07  C7  C 0 1 Y N N N N N 52.283 -47.031 -7.825 -1.925 -2.464 0.021  C07  A1AA9 7  
A1AA9 C08  C8  C 0 1 Y N N N N N 51.439 -46.278 -6.993 -0.641 -1.959 0.017  C08  A1AA9 8  
A1AA9 C09  C9  C 0 1 Y N N N N N 50.045 -46.552 -6.946 -0.434 -0.585 -0.002 C09  A1AA9 9  
A1AA9 C11  C10 C 0 1 N N N N N N 48.888 -46.266 -4.738 1.572  -0.425 1.222  C11  A1AA9 10 
A1AA9 C12  C11 C 0 1 N N N N N N 47.868 -45.428 -3.914 2.934  0.273  1.241  C12  A1AA9 11 
A1AA9 C14  C12 C 0 1 N N N N N N 48.219 -43.492 -5.516 2.956  0.167  -1.252 C14  A1AA9 12 
A1AA9 N01  N1  N 0 1 N N N N N N 47.720 -49.342 -7.736 -2.391 2.574  -0.019 N01  A1AA9 13 
A1AA9 N10  N2  N 0 1 N N N N N N 49.138 -45.805 -6.113 0.858  -0.074 -0.012 N10  A1AA9 14 
A1AA9 O03  O1  O 0 1 N N N N N N 47.169 -47.172 -7.744 -0.202 2.198  -0.026 O03  A1AA9 15 
A1AA9 H132 H1  H 0 0 N N N N N N 46.548 -43.728 -4.171 4.698  0.361  0.004  H132 A1AA9 16 
A1AA9 H131 H2  H 0 0 N N N N N N 46.562 -44.875 -5.553 3.922  -1.240 0.065  H131 A1AA9 17 
A1AA9 H151 H3  H 0 0 N N N N N N 50.255 -44.077 -5.672 1.025  -0.281 -2.095 H151 A1AA9 18 
A1AA9 H152 H4  H 0 0 N N N N N N 49.356 -44.033 -7.227 1.738  -1.607 -1.146 H152 A1AA9 19 
A1AA9 H051 H5  H 0 0 N N N N N N 49.987 -49.167 -9.152 -3.683 0.419  -0.005 H051 A1AA9 20 
A1AA9 H061 H6  H 0 0 N N N N N N 52.428 -48.660 -9.221 -4.017 -2.014 0.017  H061 A1AA9 21 
A1AA9 H071 H7  H 0 0 N N N N N N 53.337 -46.800 -7.869 -2.082 -3.532 0.031  H071 A1AA9 22 
A1AA9 H081 H8  H 0 0 N N N N N N 51.851 -45.486 -6.385 0.203  -2.632 0.023  H081 A1AA9 23 
A1AA9 H112 H9  H 0 0 N N N N N N 48.511 -47.298 -4.792 1.717  -1.505 1.264  H112 A1AA9 24 
A1AA9 H111 H10 H 0 0 N N N N N N 49.847 -46.254 -4.199 0.988  -0.104 2.084  H111 A1AA9 25 
A1AA9 H122 H11 H 0 0 N N N N N N 48.397 -44.924 -3.092 3.470  -0.001 2.149  H122 A1AA9 26 
A1AA9 H121 H12 H 0 0 N N N N N N 47.102 -46.099 -3.500 2.790  1.353  1.213  H121 A1AA9 27 
A1AA9 H142 H13 H 0 0 N N N N N N 48.681 -42.815 -4.782 2.812  1.245  -1.319 H142 A1AA9 28 
A1AA9 H141 H14 H 0 0 N N N N N N 47.710 -42.900 -6.291 3.508  -0.182 -2.125 H141 A1AA9 29 
A1AA9 H012 H15 H 0 0 N N N N N N 46.756 -49.607 -7.726 -2.255 3.535  -0.027 H012 A1AA9 30 
A1AA9 H011 H16 H 0 0 N N N N N N 48.431 -50.045 -7.738 -3.291 2.212  -0.011 H011 A1AA9 31 
# 
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 
A1AA9 C06 C05  DOUB Y N 1  
A1AA9 C06 C07  SING Y N 2  
A1AA9 C05 C04  SING Y N 3  
A1AA9 C07 C08  DOUB Y N 4  
A1AA9 C02 O03  DOUB N N 5  
A1AA9 C02 C04  SING N N 6  
A1AA9 C02 N01  SING N N 7  
A1AA9 C04 C09  DOUB Y N 8  
A1AA9 C08 C09  SING Y N 9  
A1AA9 C09 N10  SING N N 10 
A1AA9 C15 N10  SING N N 11 
A1AA9 C15 C14  SING N N 12 
A1AA9 N10 C11  SING N N 13 
A1AA9 C14 C13  SING N N 14 
A1AA9 C13 C12  SING N N 15 
A1AA9 C11 C12  SING N N 16 
A1AA9 C13 H132 SING N N 17 
A1AA9 C13 H131 SING N N 18 
A1AA9 C15 H151 SING N N 19 
A1AA9 C15 H152 SING N N 20 
A1AA9 C05 H051 SING N N 21 
A1AA9 C06 H061 SING N N 22 
A1AA9 C07 H071 SING N N 23 
A1AA9 C08 H081 SING N N 24 
A1AA9 C11 H112 SING N N 25 
A1AA9 C11 H111 SING N N 26 
A1AA9 C12 H122 SING N N 27 
A1AA9 C12 H121 SING N N 28 
A1AA9 C14 H142 SING N N 29 
A1AA9 C14 H141 SING N N 30 
A1AA9 N01 H012 SING N N 31 
A1AA9 N01 H011 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 
A1AA9 SMILES           ACDLabs              12.01 "NC(=O)c1ccccc1N1CCCCC1"                                                                         
A1AA9 InChI            InChI                1.06  "InChI=1S/C12H16N2O/c13-12(15)10-6-2-3-7-11(10)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2,(H2,13,15)" 
A1AA9 InChIKey         InChI                1.06  VTXYPPVXMJMLCY-UHFFFAOYSA-N                                                                      
A1AA9 SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ccccc1N2CCCCC2"                                                                         
A1AA9 SMILES           CACTVS               3.385 "NC(=O)c1ccccc1N2CCCCC2"                                                                         
A1AA9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N)N2CCCCC2"                                                                     
A1AA9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)N)N2CCCCC2"                                                                     
# 
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 
A1AA9 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(piperidin-1-yl)benzamide" 
A1AA9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-piperidin-1-ylbenzamide     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AA9 "Create component" 2024-01-04 RCSB 
A1AA9 "Initial release"  2024-01-24 RCSB 
# 
