data_A1BSJ
# 
_chem_comp.id                                    A1BSJ 
_chem_comp.name                                  "(4S)-1-[(2-methoxyphenyl)acetyl]azepane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        290.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSJ 
_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        7HWZ 
_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 
A1BSJ N1  N1  N 0 1 N N N N N N 10.894 14.634 17.498 -5.351 1.033  1.439  N1  A1BSJ 1  
A1BSJ C4  C1  C 0 1 Y N N N N N 6.228  11.415 25.891 3.612  2.608  -0.416 C4  A1BSJ 2  
A1BSJ C5  C2  C 0 1 Y N N N N N 6.720  12.413 25.069 2.507  1.872  -0.802 C5  A1BSJ 3  
A1BSJ C6  C3  C 0 1 Y N N N N N 7.620  12.115 24.049 2.479  0.506  -0.596 C6  A1BSJ 4  
A1BSJ C7  C4  C 0 1 N N N N N N 8.032  13.164 23.044 1.274  -0.296 -1.017 C7  A1BSJ 5  
A1BSJ C8  C5  C 0 1 N N N N N N 9.374  13.745 23.436 0.347  -0.463 0.159  C8  A1BSJ 6  
A1BSJ C10 C6  C 0 1 N N N N N N 12.068 15.179 21.753 -2.608 -1.536 -1.673 C10 A1BSJ 7  
A1BSJ C13 C7  C 0 1 N N N N N N 10.395 15.521 18.343 -4.656 0.900  0.292  C13 A1BSJ 8  
A1BSJ C15 C8  C 0 1 N N N N N N 8.944  15.663 21.909 -1.671 -1.293 1.165  C15 A1BSJ 9  
A1BSJ O2  O1  O 0 1 N N N N N N 9.942  16.611 17.983 -4.835 1.680  -0.619 O2  A1BSJ 10 
A1BSJ C12 C9  C 0 1 N N S N N N 10.414 15.125 19.810 -3.657 -0.219 0.142  C12 A1BSJ 11 
A1BSJ C11 C10 C 0 1 N N N N N N 11.539 15.884 20.520 -3.070 -0.159 -1.265 C11 A1BSJ 12 
A1BSJ C9  C11 C 0 1 N N N N N N 11.181 15.295 22.972 -1.126 -1.727 -1.302 C9  A1BSJ 13 
A1BSJ C14 C12 C 0 1 N N N N N N 9.020  15.339 20.416 -2.662 -0.104 1.219  C14 A1BSJ 14 
A1BSJ N   N2  N 0 1 N N N N N N 9.807  14.828 22.760 -0.804 -1.151 0.018  N   A1BSJ 15 
A1BSJ O1  O2  O 0 1 N N N N N N 10.008 13.261 24.367 0.636  0.021  1.233  O1  A1BSJ 16 
A1BSJ C1  C13 C 0 1 Y N N N N N 8.056  10.796 23.910 3.562  -0.127 -0.003 C1  A1BSJ 17 
A1BSJ O   O3  O 0 1 N N N N N N 9.015  10.603 22.952 3.535  -1.470 0.205  O   A1BSJ 18 
A1BSJ C   C14 C 0 1 N N N N N N 9.820  9.431  23.026 4.682  -2.053 0.825  C   A1BSJ 19 
A1BSJ C3  C15 C 0 1 Y N N N N N 6.616  10.111 25.698 4.694  1.979  0.170  C3  A1BSJ 20 
A1BSJ C2  C16 C 0 1 Y N N N N N 7.535  9.791  24.709 4.670  0.613  0.382  C2  A1BSJ 21 
A1BSJ H17 H1  H 0 1 N N N N N N 10.916 14.834 16.518 -5.994 1.753  1.536  H17 A1BSJ 22 
A1BSJ H16 H2  H 0 1 N N N N N N 11.250 13.764 17.839 -5.211 0.407  2.167  H16 A1BSJ 23 
A1BSJ H6  H3  H 0 1 N N N N N N 5.538  11.661 26.685 3.631  3.676  -0.577 H6  A1BSJ 24 
A1BSJ H7  H4  H 0 1 N N N N N N 6.403  13.434 25.220 1.664  2.365  -1.263 H7  A1BSJ 25 
A1BSJ H9  H5  H 0 1 N N N N N N 8.109  12.705 22.047 0.753  0.226  -1.819 H9  A1BSJ 26 
A1BSJ H8  H6  H 0 1 N N N N N N 7.279  13.965 23.022 1.595  -1.276 -1.369 H8  A1BSJ 27 
A1BSJ H12 H7  H 0 1 N N N N N N 13.049 15.610 22.000 -3.208 -2.286 -1.160 H12 A1BSJ 28 
A1BSJ H13 H8  H 0 1 N N N N N N 12.186 14.112 21.514 -2.727 -1.652 -2.750 H13 A1BSJ 29 
A1BSJ H20 H9  H 0 1 N N N N N N 9.238  16.714 22.048 -1.071 -1.307 2.075  H20 A1BSJ 30 
A1BSJ H21 H10 H 0 1 N N N N N N 7.903  15.527 22.237 -2.229 -2.226 1.084  H21 A1BSJ 31 
A1BSJ H   H11 H 0 1 N N N N N N 10.644 14.051 19.868 -4.181 -1.167 0.258  H   A1BSJ 32 
A1BSJ H14 H12 H 0 1 N N N N N N 11.156 16.870 20.822 -2.224 0.528  -1.277 H14 A1BSJ 33 
A1BSJ H15 H13 H 0 1 N N N N N N 12.370 16.015 19.812 -3.832 0.190  -1.962 H15 A1BSJ 34 
A1BSJ H10 H14 H 0 1 N N N N N N 11.144 16.352 23.273 -0.899 -2.793 -1.288 H10 A1BSJ 35 
A1BSJ H11 H15 H 0 1 N N N N N N 11.627 14.699 23.782 -0.507 -1.244 -2.059 H11 A1BSJ 36 
A1BSJ H18 H16 H 0 1 N N N N N N 8.548  16.171 19.873 -3.171 -0.102 2.183  H18 A1BSJ 37 
A1BSJ H19 H17 H 0 1 N N N N N N 8.442  14.418 20.248 -2.111 0.830  1.103  H19 A1BSJ 38 
A1BSJ H2  H18 H 0 1 N N N N N N 10.536 9.424  22.191 4.829  -1.607 1.809  H2  A1BSJ 39 
A1BSJ H1  H19 H 0 1 N N N N N N 10.368 9.423  23.979 4.531  -3.127 0.932  H1  A1BSJ 40 
A1BSJ H3  H20 H 0 1 N N N N N N 9.177  8.540  22.965 5.562  -1.870 0.208  H3  A1BSJ 41 
A1BSJ H5  H21 H 0 1 N N N N N N 6.203  9.330  26.320 5.557  2.556  0.470  H5  A1BSJ 42 
A1BSJ H4  H22 H 0 1 N N N N N N 7.842  8.766  24.563 5.514  0.123  0.844  H4  A1BSJ 43 
# 
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 
A1BSJ C   O   SING N N 1  
A1BSJ O   C1  SING N N 2  
A1BSJ C1  C2  DOUB Y N 3  
A1BSJ C2  C3  SING Y N 4  
A1BSJ C3  C4  DOUB Y N 5  
A1BSJ C4  C5  SING Y N 6  
A1BSJ C5  C6  DOUB Y N 7  
A1BSJ C1  C6  SING Y N 8  
A1BSJ C6  C7  SING N N 9  
A1BSJ C7  C8  SING N N 10 
A1BSJ O1  C8  DOUB N N 11 
A1BSJ C8  N   SING N N 12 
A1BSJ N   C9  SING N N 13 
A1BSJ C9  C10 SING N N 14 
A1BSJ C10 C11 SING N N 15 
A1BSJ C11 C12 SING N N 16 
A1BSJ C12 C13 SING N N 17 
A1BSJ N1  C13 SING N N 18 
A1BSJ C13 O2  DOUB N N 19 
A1BSJ C14 C12 SING N N 20 
A1BSJ C15 C14 SING N N 21 
A1BSJ N   C15 SING N N 22 
A1BSJ N1  H17 SING N N 23 
A1BSJ N1  H16 SING N N 24 
A1BSJ C4  H6  SING N N 25 
A1BSJ C5  H7  SING N N 26 
A1BSJ C7  H9  SING N N 27 
A1BSJ C7  H8  SING N N 28 
A1BSJ C10 H12 SING N N 29 
A1BSJ C10 H13 SING N N 30 
A1BSJ C15 H20 SING N N 31 
A1BSJ C15 H21 SING N N 32 
A1BSJ C12 H   SING N N 33 
A1BSJ C11 H14 SING N N 34 
A1BSJ C11 H15 SING N N 35 
A1BSJ C9  H10 SING N N 36 
A1BSJ C9  H11 SING N N 37 
A1BSJ C14 H18 SING N N 38 
A1BSJ C14 H19 SING N N 39 
A1BSJ C   H2  SING N N 40 
A1BSJ C   H1  SING N N 41 
A1BSJ C   H3  SING N N 42 
A1BSJ C3  H5  SING N N 43 
A1BSJ C2  H4  SING N N 44 
# 
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 
A1BSJ SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CCCC(CC1)C(N)=O"                                                                                                  
A1BSJ InChI            InChI                1.06    "InChI=1S/C16H22N2O3/c1-21-14-7-3-2-5-13(14)11-15(19)18-9-4-6-12(8-10-18)16(17)20/h2-3,5,7,12H,4,6,8-11H2,1H3,(H2,17,20)/t12-/m0/s1" 
A1BSJ InChIKey         InChI                1.06    KYIQVLMLIAPQNM-LBPRGKRZSA-N                                                                                                          
A1BSJ SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CCC[C@@H](CC2)C(N)=O"                                                                                             
A1BSJ SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CCC[CH](CC2)C(N)=O"                                                                                               
A1BSJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCC[C@@H](CC2)C(=O)N"                                                                                             
A1BSJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCCC(CC2)C(=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 
A1BSJ "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-1-[(2-methoxyphenyl)acetyl]azepane-4-carboxamide"        
A1BSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{S})-1-[2-(2-methoxyphenyl)ethanoyl]azepane-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BSJ "Create component" 2025-01-14 RCSB 
A1BSJ "Initial release"  2025-02-26 RCSB 
# 
