data_A1B1K
# 
_chem_comp.id                                    A1B1K 
_chem_comp.name                                  "(3S)-1-[(2R)-2-methyloxane-2-carbonyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        254.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1K 
_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        7I3C 
_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 
A1B1K N1  N1  N 0 1 N N N N N N 9.639  17.276 17.947 4.483  1.093  -0.476 N1  A1B1K 1  
A1B1K C4  C1  C 0 1 N N N N N N 11.503 16.126 21.947 1.983  -2.491 0.176  C4  A1B1K 2  
A1B1K C5  C2  C 0 1 N N N N N N 11.344 16.679 20.536 2.887  -1.283 0.428  C5  A1B1K 3  
A1B1K C6  C3  C 0 1 N N S N N N 10.313 15.837 19.762 2.299  -0.051 -0.264 C6  A1B1K 4  
A1B1K C7  C4  C 0 1 N N N N N N 10.297 16.178 18.282 3.207  1.132  -0.042 C7  A1B1K 5  
A1B1K C8  C5  C 0 1 N N N N N N 8.976  15.962 20.496 0.917  0.249  0.323  C8  A1B1K 6  
A1B1K C10 C6  C 0 1 N N N N N N 8.357  11.607 23.521 -3.855 -0.074 0.315  C10 A1B1K 7  
A1B1K O1  O1  O 0 1 N N N N N N 10.891 15.471 17.458 2.790  2.118  0.526  O1  A1B1K 8  
A1B1K C3  C7  C 0 1 N N N N N N 10.162 16.143 22.668 0.596  -2.219 0.768  C3  A1B1K 9  
A1B1K N   N2  N 0 1 N N N N N N 9.110  15.479 21.879 0.085  -0.958 0.215  N   A1B1K 10 
A1B1K C2  C8  C 0 1 N N N N N N 8.262  14.556 22.376 -1.123 -0.908 -0.379 C2  A1B1K 11 
A1B1K O   O2  O 0 1 N N N N N N 7.346  14.147 21.697 -1.755 -1.928 -0.554 O   A1B1K 12 
A1B1K C1  C9  C 0 1 N N R N N N 8.314  14.106 23.930 -1.689 0.415  -0.826 C1  A1B1K 13 
A1B1K C   C10 C 0 1 N N N N N N 7.698  15.237 24.761 -1.037 0.830  -2.146 C   A1B1K 14 
A1B1K O2  O3  O 0 1 N N N N N N 9.698  13.995 24.302 -1.426 1.407  0.169  O2  A1B1K 15 
A1B1K C12 C11 C 0 1 N N N N N N 10.424 13.009 23.543 -1.972 1.103  1.454  C12 A1B1K 16 
A1B1K C11 C12 C 0 1 N N N N N N 9.861  11.624 23.723 -3.495 0.998  1.348  C11 A1B1K 17 
A1B1K C9  C13 C 0 1 N N N N N N 7.657  12.765 24.235 -3.202 0.282  -1.024 C9  A1B1K 18 
A1B1K H11 H1  H 0 1 N N N N N N 9.606  17.567 16.991 4.817  0.303  -0.930 H11 A1B1K 19 
A1B1K H10 H2  H 0 1 N N N N N N 9.174  17.814 18.650 5.066  1.855  -0.337 H10 A1B1K 20 
A1B1K H6  H3  H 0 1 N N N N N N 12.223 16.746 22.502 1.893  -2.661 -0.897 H6  A1B1K 21 
A1B1K H7  H4  H 0 1 N N N N N N 11.874 15.092 21.893 2.414  -3.373 0.649  H7  A1B1K 22 
A1B1K H8  H5  H 0 1 N N N N N N 10.999 17.722 20.589 2.956  -1.098 1.500  H8  A1B1K 23 
A1B1K H9  H6  H 0 1 N N N N N N 12.313 16.639 20.016 3.881  -1.484 0.029  H9  A1B1K 24 
A1B1K H   H7  H 0 1 N N N N N N 10.629 14.787 19.848 2.207  -0.243 -1.333 H   A1B1K 25 
A1B1K H12 H8  H 0 1 N N N N N N 8.665  17.017 20.508 1.018  0.530  1.371  H12 A1B1K 26 
A1B1K H13 H9  H 0 1 N N N N N N 8.217  15.362 19.973 0.453  1.065  -0.231 H13 A1B1K 27 
A1B1K H16 H10 H 0 1 N N N N N N 7.959  10.659 23.912 -3.487 -1.043 0.653  H16 A1B1K 28 
A1B1K H17 H11 H 0 1 N N N N N N 8.145  11.677 22.444 -4.937 -0.116 0.195  H17 A1B1K 29 
A1B1K H4  H12 H 0 1 N N N N N N 9.867  17.187 22.848 -0.079 -3.033 0.506  H4  A1B1K 30 
A1B1K H5  H13 H 0 1 N N N N N N 10.268 15.621 23.631 0.671  -2.142 1.853  H5  A1B1K 31 
A1B1K H1  H14 H 0 1 N N N N N N 7.718  14.963 25.826 -1.238 0.074  -2.905 H1  A1B1K 32 
A1B1K H2  H15 H 0 1 N N N N N N 8.277  16.160 24.610 -1.446 1.787  -2.469 H2  A1B1K 33 
A1B1K H3  H16 H 0 1 N N N N N N 6.657  15.400 24.444 0.040  0.925  -2.005 H3  A1B1K 34 
A1B1K H20 H17 H 0 1 N N N N N N 11.473 13.010 23.873 -1.566 0.155  1.807  H20 A1B1K 35 
A1B1K H21 H18 H 0 1 N N N N N N 10.374 13.276 22.477 -1.710 1.895  2.156  H21 A1B1K 36 
A1B1K H18 H19 H 0 1 N N N N N N 10.089 11.274 24.741 -3.905 1.958  1.034  H18 A1B1K 37 
A1B1K H19 H20 H 0 1 N N N N N N 10.328 10.950 22.990 -3.910 0.724  2.318  H19 A1B1K 38 
A1B1K H14 H21 H 0 1 N N N N N N 7.697  12.589 25.320 -3.407 -0.504 -1.750 H14 A1B1K 39 
A1B1K H15 H22 H 0 1 N N N N N N 6.607  12.801 23.908 -3.606 1.228  -1.386 H15 A1B1K 40 
# 
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 
A1B1K C   C1  SING N N 1  
A1B1K C1  C2  SING N N 2  
A1B1K O   C2  DOUB N N 3  
A1B1K C2  N   SING N N 4  
A1B1K N   C3  SING N N 5  
A1B1K C3  C4  SING N N 6  
A1B1K C4  C5  SING N N 7  
A1B1K C5  C6  SING N N 8  
A1B1K C6  C7  SING N N 9  
A1B1K N1  C7  SING N N 10 
A1B1K C7  O1  DOUB N N 11 
A1B1K C8  C6  SING N N 12 
A1B1K N   C8  SING N N 13 
A1B1K C1  C9  SING N N 14 
A1B1K C9  C10 SING N N 15 
A1B1K C10 C11 SING N N 16 
A1B1K C11 C12 SING N N 17 
A1B1K C12 O2  SING N N 18 
A1B1K O2  C1  SING N N 19 
A1B1K N1  H11 SING N N 20 
A1B1K N1  H10 SING N N 21 
A1B1K C4  H6  SING N N 22 
A1B1K C4  H7  SING N N 23 
A1B1K C5  H8  SING N N 24 
A1B1K C5  H9  SING N N 25 
A1B1K C6  H   SING N N 26 
A1B1K C8  H12 SING N N 27 
A1B1K C8  H13 SING N N 28 
A1B1K C10 H16 SING N N 29 
A1B1K C10 H17 SING N N 30 
A1B1K C3  H4  SING N N 31 
A1B1K C3  H5  SING N N 32 
A1B1K C   H1  SING N N 33 
A1B1K C   H2  SING N N 34 
A1B1K C   H3  SING N N 35 
A1B1K C12 H20 SING N N 36 
A1B1K C12 H21 SING N N 37 
A1B1K C11 H18 SING N N 38 
A1B1K C11 H19 SING N N 39 
A1B1K C9  H14 SING N N 40 
A1B1K C9  H15 SING N N 41 
# 
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 
A1B1K SMILES           ACDLabs              14.52   "CC1(CCCCO1)C(=O)N1CCCC(C1)C(N)=O"                                                                                 
A1B1K InChI            InChI                1.06    "InChI=1S/C13H22N2O3/c1-13(6-2-3-8-18-13)12(17)15-7-4-5-10(9-15)11(14)16/h10H,2-9H2,1H3,(H2,14,16)/t10-,13+/m0/s1" 
A1B1K InChIKey         InChI                1.06    YJRYXQGADMRDQO-GXFFZTMASA-N                                                                                        
A1B1K SMILES_CANONICAL CACTVS               3.385   "C[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(N)=O"                                                                        
A1B1K SMILES           CACTVS               3.385   "C[C]1(CCCCO1)C(=O)N2CCC[CH](C2)C(N)=O"                                                                            
A1B1K SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@]1(CCCCO1)C(=O)N2CCC[C@@H](C2)C(=O)N"                                                                        
A1B1K SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CCCCO1)C(=O)N2CCCC(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 
A1B1K "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-methyloxane-2-carbonyl]piperidine-3-carboxamide"        
A1B1K "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-methyloxan-2-yl]carbonylpiperidine-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 
A1B1K "Create component" 2025-03-19 RCSB 
A1B1K "Initial release"  2025-04-02 RCSB 
# 
