data_A1CA3
# 
_chem_comp.id                                    A1CA3 
_chem_comp.name                                  "N-[(3R)-2-oxoazepan-3-yl]octanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H26 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-01 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        254.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CA3 
_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        9EGC 
_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 
A1CA3 C4   C1  C 0 1 N N N N N N -27.665 11.561 50.307 4.676  0.196  0.412  C4   A1CA3 1  
A1CA3 C5   C2  C 0 1 N N N N N N -28.499 11.786 51.543 3.557  -0.430 -0.424 C5   A1CA3 2  
A1CA3 C6   C3  C 0 1 N N N N N N -28.606 13.247 51.992 2.202  -0.065 0.185  C6   A1CA3 3  
A1CA3 C7   C4  C 0 1 N N N N N N -29.950 13.476 52.644 1.083  -0.691 -0.650 C7   A1CA3 4  
A1CA3 C8   C5  C 0 1 N N N N N N -29.973 14.522 53.719 -0.252 -0.332 -0.050 C8   A1CA3 5  
A1CA3 C15  C6  C 0 1 N N N N N N -28.032 16.823 57.291 -4.868 -1.514 0.558  C15  A1CA3 6  
A1CA3 C17  C7  C 0 1 N N N N N N -30.553 16.759 57.212 -4.896 0.931  1.122  C17  A1CA3 7  
A1CA3 C1   C8  C 0 1 N N N N N N -26.044 10.077 48.109 8.506  0.093  0.029  C1   A1CA3 8  
A1CA3 C11  C9  C 0 1 N N R N N N -28.678 16.286 54.860 -2.687 -0.428 -0.038 C11  A1CA3 9  
A1CA3 C12  C10 C 0 1 N N N N N N -29.839 17.272 54.831 -3.129 0.925  -0.555 C12  A1CA3 10 
A1CA3 C14  C11 C 0 1 N N N N N N -28.056 15.790 56.176 -3.731 -1.469 -0.447 C14  A1CA3 11 
A1CA3 C16  C12 C 0 1 N N N N N N -29.314 16.996 58.044 -5.708 -0.251 0.589  C16  A1CA3 12 
A1CA3 C2   C13 C 0 1 N N N N N N -27.507 10.426 48.084 7.151  0.457  0.637  C2   A1CA3 13 
A1CA3 C3   C14 C 0 1 N N N N N N -28.102 10.389 49.476 6.032  -0.168 -0.198 C3   A1CA3 14 
A1CA3 N10  N1  N 0 1 N N N N N N -28.837 15.200 53.898 -1.389 -0.776 -0.621 N10  A1CA3 15 
A1CA3 N18  N2  N 0 1 N N N N N N -30.596 17.433 55.918 -4.170 1.548  0.000  N18  A1CA3 16 
A1CA3 O13  O1  O 0 1 N N N N N N -30.081 17.881 53.794 -2.535 1.444  -1.476 O13  A1CA3 17 
A1CA3 O9   O2  O 0 1 N N N N N N -30.930 14.611 54.479 -0.303 0.356  0.947  O9   A1CA3 18 
A1CA3 H4A  H1  H 0 1 N N N N N N -26.624 11.394 50.619 4.561  1.280  0.419  H4A  A1CA3 19 
A1CA3 H4B  H2  H 0 1 N N N N N N -27.720 12.466 49.684 4.623  -0.183 1.432  H4B  A1CA3 20 
A1CA3 H5B  H3  H 0 1 N N N N N N -29.515 11.415 51.342 3.611  -0.051 -1.444 H5B  A1CA3 21 
A1CA3 H5A  H4  H 0 1 N N N N N N -28.054 11.207 52.366 3.673  -1.514 -0.431 H5A  A1CA3 22 
A1CA3 H6A  H5  H 0 1 N N N N N N -27.806 13.468 52.714 2.149  -0.444 1.206  H6A  A1CA3 23 
A1CA3 H6B  H6  H 0 1 N N N N N N -28.505 13.908 51.118 2.087  1.018  0.193  H6B  A1CA3 24 
A1CA3 H7B  H7  H 0 1 N N N N N N -30.660 13.779 51.860 1.136  -0.313 -1.670 H7B  A1CA3 25 
A1CA3 H7A  H8  H 0 1 N N N N N N -30.278 12.525 53.089 1.198  -1.775 -0.657 H7A  A1CA3 26 
A1CA3 H15A H9  H 0 0 N N N N N N -27.255 16.525 58.011 -5.515 -2.357 0.313  H15A A1CA3 27 
A1CA3 H15B H10 H 0 0 N N N N N N -27.768 17.794 56.846 -4.446 -1.677 1.550  H15B A1CA3 28 
A1CA3 H17B H11 H 0 0 N N N N N N -30.634 15.677 57.030 -5.567 1.664  1.571  H17B A1CA3 29 
A1CA3 H17A H12 H 0 0 N N N N N N -31.421 17.099 57.797 -4.184 0.579  1.869  H17A A1CA3 30 
A1CA3 H1A  H13 H 0 1 N N N N N N -25.641 10.112 47.086 9.304  0.539  0.623  H1A  A1CA3 31 
A1CA3 H1B  H14 H 0 1 N N N N N N -25.506 10.799 48.740 8.622  -0.991 0.021  H1B  A1CA3 32 
A1CA3 H1C  H15 H 0 1 N N N N N N -25.916 9.064  48.519 8.560  0.472  -0.992 H1C  A1CA3 33 
A1CA3 H11  H16 H 0 1 N N N N N N -27.859 16.878 54.426 -2.607 -0.396 1.048  H11  A1CA3 34 
A1CA3 H14A H17 H 0 0 N N N N N N -28.635 14.922 56.524 -3.259 -2.450 -0.499 H14A A1CA3 35 
A1CA3 H14B H18 H 0 0 N N N N N N -27.020 15.481 55.971 -4.130 -1.211 -1.429 H14B A1CA3 36 
A1CA3 H16B H19 H 0 0 N N N N N N -29.320 16.286 58.884 -6.052 -0.024 -0.420 H16B A1CA3 37 
A1CA3 H16A H20 H 0 0 N N N N N N -29.350 18.024 58.433 -6.573 -0.412 1.234  H16A A1CA3 38 
A1CA3 H2A  H21 H 0 1 N N N N N N -27.628 11.437 47.669 7.098  0.079  1.658  H2A  A1CA3 39 
A1CA3 H2B  H22 H 0 1 N N N N N N -28.038 9.703  47.447 7.036  1.541  0.646  H2B  A1CA3 40 
A1CA3 H3A  H23 H 0 1 N N N N N N -29.199 10.402 49.394 6.147  -1.252 -0.205 H3A  A1CA3 41 
A1CA3 H3B  H24 H 0 1 N N N N N N -27.782 9.462  49.974 6.085  0.210  -1.218 H3B  A1CA3 42 
A1CA3 H10  H25 H 0 1 N N N N N N -28.047 14.948 53.339 -1.348 -1.327 -1.419 H10  A1CA3 43 
A1CA3 H18  H26 H 0 1 N N N N N N -31.309 18.129 55.832 -4.451 2.413  -0.338 H18  A1CA3 44 
# 
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 
A1CA3 C1  C2   SING N N 1  
A1CA3 C2  C3   SING N N 2  
A1CA3 C3  C4   SING N N 3  
A1CA3 C4  C5   SING N N 4  
A1CA3 C5  C6   SING N N 5  
A1CA3 C6  C7   SING N N 6  
A1CA3 C7  C8   SING N N 7  
A1CA3 C8  O9   DOUB N N 8  
A1CA3 C8  N10  SING N N 9  
A1CA3 N10 C11  SING N N 10 
A1CA3 C11 C12  SING N N 11 
A1CA3 C12 O13  DOUB N N 12 
A1CA3 C11 C14  SING N N 13 
A1CA3 C14 C15  SING N N 14 
A1CA3 C15 C16  SING N N 15 
A1CA3 C16 C17  SING N N 16 
A1CA3 C17 N18  SING N N 17 
A1CA3 N18 C12  SING N N 18 
A1CA3 C4  H4A  SING N N 19 
A1CA3 C4  H4B  SING N N 20 
A1CA3 C5  H5B  SING N N 21 
A1CA3 C5  H5A  SING N N 22 
A1CA3 C6  H6A  SING N N 23 
A1CA3 C6  H6B  SING N N 24 
A1CA3 C7  H7B  SING N N 25 
A1CA3 C7  H7A  SING N N 26 
A1CA3 C15 H15A SING N N 27 
A1CA3 C15 H15B SING N N 28 
A1CA3 C17 H17B SING N N 29 
A1CA3 C17 H17A SING N N 30 
A1CA3 C1  H1A  SING N N 31 
A1CA3 C1  H1B  SING N N 32 
A1CA3 C1  H1C  SING N N 33 
A1CA3 C11 H11  SING N N 34 
A1CA3 C14 H14A SING N N 35 
A1CA3 C14 H14B SING N N 36 
A1CA3 C16 H16B SING N N 37 
A1CA3 C16 H16A SING N N 38 
A1CA3 C2  H2A  SING N N 39 
A1CA3 C2  H2B  SING N N 40 
A1CA3 C3  H3A  SING N N 41 
A1CA3 C3  H3B  SING N N 42 
A1CA3 N10 H10  SING N N 43 
A1CA3 N18 H18  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 
A1CA3 SMILES           ACDLabs              14.52   "CCCCCCCC(=O)NC1CCCCNC1=O"                                                                                
A1CA3 InChI            InChI                1.06    "InChI=1S/C14H26N2O2/c1-2-3-4-5-6-10-13(17)16-12-9-7-8-11-15-14(12)18/h12H,2-11H2,1H3,(H,15,18)(H,16,17)" 
A1CA3 InChIKey         InChI                1.06    MVDRULJBGMOKJF-UHFFFAOYSA-N                                                                               
A1CA3 SMILES_CANONICAL CACTVS               3.385   "CCCCCCCC(=O)N[C@@H]1CCCCNC1=O"                                                                           
A1CA3 SMILES           CACTVS               3.385   "CCCCCCCC(=O)N[CH]1CCCCNC1=O"                                                                             
A1CA3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCC(=O)N[C@@H]1CCCCNC1=O"                                                                           
A1CA3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCCCC(=O)NC1CCCCNC1=O"                                                                                
# 
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 
A1CA3 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(3R)-2-oxoazepan-3-yl]octanamide"                 
A1CA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]octanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CA3 "Create component" 2025-05-01 RCSB 
A1CA3 "Initial release"  2025-08-13 RCSB 
# 
