data_A1BTI
# 
_chem_comp.id                                    A1BTI 
_chem_comp.name                                  "(3S)-1-[(2-methoxyphenyl)acetyl]azepane-3-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                     2025-01-15 
_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                     A1BTI 
_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        7HVO 
_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 
A1BTI N1  N1  N 0 1 N N N N N N 10.813 14.635 17.728 -3.250 2.718  -0.864 N1  A1BTI 1  
A1BTI C4  C1  C 0 1 Y N N N N N 5.910  11.040 25.574 4.549  0.283  -1.588 C4  A1BTI 2  
A1BTI C5  C2  C 0 1 Y N N N N N 6.532  12.170 25.072 3.385  -0.464 -1.584 C5  A1BTI 3  
A1BTI C6  C3  C 0 1 Y N N N N N 7.639  12.068 24.238 2.605  -0.523 -0.445 C6  A1BTI 4  
A1BTI C7  C4  C 0 1 N N N N N N 8.438  13.299 23.869 1.337  -1.338 -0.442 C7  A1BTI 5  
A1BTI C8  C5  C 0 1 N N N N N N 8.256  13.740 22.422 0.166  -0.446 -0.763 C8  A1BTI 6  
A1BTI C10 C6  C 0 1 N N N N N N 10.944 15.541 23.342 -2.489 -2.680 0.331  C10 A1BTI 7  
A1BTI C13 C7  C 0 1 N N S N N N 10.391 15.059 20.060 -2.742 0.534  0.181  C13 A1BTI 8  
A1BTI C15 C8  C 0 1 N N N N N N 8.999  15.241 20.650 -2.181 -0.078 -1.127 C15 A1BTI 9  
A1BTI O2  O1  O 0 1 N N N N N N 9.964  16.635 18.301 -4.846 1.603  0.199  O2  A1BTI 10 
A1BTI C14 C9  C 0 1 N N N N N N 10.389 15.522 18.615 -3.689 1.656  -0.160 C14 A1BTI 11 
A1BTI C12 C10 C 0 1 N N N N N N 11.530 15.741 20.821 -3.458 -0.489 0.957  C12 A1BTI 12 
A1BTI C11 C11 C 0 1 N N N N N N 11.852 15.140 22.189 -2.584 -1.648 1.428  C11 A1BTI 13 
A1BTI C9  C12 C 0 1 N N N N N N 9.484  15.802 23.021 -1.260 -2.401 -0.553 C9  A1BTI 14 
A1BTI N   N2  N 0 1 N N N N N N 8.911  14.861 22.055 -1.079 -0.960 -0.815 N   A1BTI 15 
A1BTI O1  O2  O 0 1 N N N N N N 7.540  13.138 21.642 0.343  0.735  -0.974 O1  A1BTI 16 
A1BTI C1  C13 C 0 1 Y N N N N N 8.089  10.793 23.893 2.990  0.168  0.695  C1  A1BTI 17 
A1BTI O   O3  O 0 1 N N N N N N 9.208  10.765 23.100 2.221  0.116  1.814  O   A1BTI 18 
A1BTI C   C14 C 0 1 N N N N N N 9.708  9.488  22.682 2.676  0.856  2.948  C   A1BTI 19 
A1BTI C3  C15 C 0 1 Y N N N N N 6.360  9.800  25.226 4.938  0.967  -0.451 C3  A1BTI 20 
A1BTI C2  C16 C 0 1 Y N N N N N 7.441  9.663  24.366 4.158  0.916  0.688  C2  A1BTI 21 
A1BTI H19 H1  H 0 1 N N N N N N 10.797 14.856 16.753 -2.325 2.761  -1.152 H19 A1BTI 22 
A1BTI H18 H2  H 0 1 N N N N N N 11.149 13.744 18.033 -3.861 3.438  -1.087 H18 A1BTI 23 
A1BTI H6  H3  H 0 1 N N N N N N 5.067  11.140 26.242 5.157  0.328  -2.479 H6  A1BTI 24 
A1BTI H7  H4  H 0 1 N N N N N N 6.151  13.146 25.333 3.086  -1.002 -2.471 H7  A1BTI 25 
A1BTI H8  H5  H 0 1 N N N N N N 8.125  14.125 24.525 1.410  -2.126 -1.191 H8  A1BTI 26 
A1BTI H9  H6  H 0 1 N N N N N N 9.504  13.083 24.034 1.195  -1.784 0.543  H9  A1BTI 27 
A1BTI H12 H7  H 0 1 N N N N N N 11.355 16.462 23.781 -2.398 -3.671 0.775  H12 A1BTI 28 
A1BTI H13 H8  H 0 1 N N N N N N 10.979 14.732 24.087 -3.390 -2.640 -0.281 H13 A1BTI 29 
A1BTI H   H9  H 0 1 N N N N N N 10.604 13.980 20.057 -1.918 0.926  0.778  H   A1BTI 30 
A1BTI H20 H10 H 0 1 N N N N N N 8.717  16.300 20.557 -2.967 -0.642 -1.630 H20 A1BTI 31 
A1BTI H21 H11 H 0 1 N N N N N N 8.294  14.622 20.077 -1.832 0.721  -1.781 H21 A1BTI 32 
A1BTI H16 H12 H 0 1 N N N N N N 11.256 16.796 20.969 -3.901 -0.013 1.832  H16 A1BTI 33 
A1BTI H17 H13 H 0 1 N N N N N N 12.437 15.681 20.201 -4.261 -0.892 0.341  H17 A1BTI 34 
A1BTI H14 H14 H 0 1 N N N N N N 12.877 15.440 22.452 -3.025 -2.099 2.316  H14 A1BTI 35 
A1BTI H15 H15 H 0 1 N N N N N N 11.804 14.045 22.092 -1.586 -1.277 1.665  H15 A1BTI 36 
A1BTI H11 H16 H 0 1 N N N N N N 9.396  16.818 22.609 -0.370 -2.785 -0.054 H11 A1BTI 37 
A1BTI H10 H17 H 0 1 N N N N N N 8.907  15.734 23.955 -1.384 -2.920 -1.504 H10 A1BTI 38 
A1BTI H2  H18 H 0 1 N N N N N N 10.602 9.630  22.057 3.658  0.492  3.250  H2  A1BTI 39 
A1BTI H1  H19 H 0 1 N N N N N N 9.971  8.890  23.567 2.744  1.913  2.689  H1  A1BTI 40 
A1BTI H3  H20 H 0 1 N N N N N N 8.935  8.964  22.102 1.972  0.729  3.771  H3  A1BTI 41 
A1BTI H5  H21 H 0 1 N N N N N N 5.873  8.921  25.621 5.847  1.550  -0.457 H5  A1BTI 42 
A1BTI H4  H22 H 0 1 N N N N N N 7.775  8.681  24.067 4.459  1.455  1.574  H4  A1BTI 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 
A1BTI C   O   SING N N 1  
A1BTI O   C1  SING N N 2  
A1BTI C1  C2  DOUB Y N 3  
A1BTI C2  C3  SING Y N 4  
A1BTI C3  C4  DOUB Y N 5  
A1BTI C4  C5  SING Y N 6  
A1BTI C5  C6  DOUB Y N 7  
A1BTI C1  C6  SING Y N 8  
A1BTI C6  C7  SING N N 9  
A1BTI C7  C8  SING N N 10 
A1BTI O1  C8  DOUB N N 11 
A1BTI C8  N   SING N N 12 
A1BTI N   C9  SING N N 13 
A1BTI C9  C10 SING N N 14 
A1BTI C10 C11 SING N N 15 
A1BTI C11 C12 SING N N 16 
A1BTI C12 C13 SING N N 17 
A1BTI C13 C14 SING N N 18 
A1BTI N1  C14 SING N N 19 
A1BTI C14 O2  DOUB N N 20 
A1BTI C15 C13 SING N N 21 
A1BTI N   C15 SING N N 22 
A1BTI N1  H19 SING N N 23 
A1BTI N1  H18 SING N N 24 
A1BTI C4  H6  SING N N 25 
A1BTI C5  H7  SING N N 26 
A1BTI C7  H8  SING N N 27 
A1BTI C7  H9  SING N N 28 
A1BTI C10 H12 SING N N 29 
A1BTI C10 H13 SING N N 30 
A1BTI C13 H   SING N N 31 
A1BTI C15 H20 SING N N 32 
A1BTI C15 H21 SING N N 33 
A1BTI C12 H16 SING N N 34 
A1BTI C12 H17 SING N N 35 
A1BTI C11 H14 SING N N 36 
A1BTI C11 H15 SING N N 37 
A1BTI C9  H11 SING N N 38 
A1BTI C9  H10 SING N N 39 
A1BTI C   H2  SING N N 40 
A1BTI C   H1  SING N N 41 
A1BTI C   H3  SING N N 42 
A1BTI C3  H5  SING N N 43 
A1BTI 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 
A1BTI SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CCCCC(C1)C(N)=O"                                                                                                    
A1BTI InChI            InChI                1.06    "InChI=1S/C16H22N2O3/c1-21-14-8-3-2-6-12(14)10-15(19)18-9-5-4-7-13(11-18)16(17)20/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H2,17,20)/t13-/m0/s1" 
A1BTI InChIKey         InChI                1.06    WNIBIMVZSUHHEM-ZDUSSCGKSA-N                                                                                                            
A1BTI SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CCCC[C@@H](C2)C(N)=O"                                                                                               
A1BTI SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CCCC[CH](C2)C(N)=O"                                                                                                 
A1BTI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCCC[C@@H](C2)C(=O)N"                                                                                               
A1BTI SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCCCC(C2)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 
A1BTI "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxyphenyl)acetyl]azepane-3-carboxamide"        
A1BTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-(2-methoxyphenyl)ethanoyl]azepane-3-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 
A1BTI "Create component" 2025-01-15 RCSB 
A1BTI "Initial release"  2025-02-26 RCSB 
# 
