data_A1AW6
# 
_chem_comp.id                                    A1AW6 
_chem_comp.name                                  "(1s,5s)-bicyclo[3.3.1]nonane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        167.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW6 
_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        7H9L 
_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 
A1AW6 C1   C1  C 0 1 N N N N N N -15.160 -8.094  -13.548 -2.029 0.020  0.189  C1   A1AW6 1  
A1AW6 C10  C2  C 0 1 N N N N N N -15.907 -9.105  -11.347 0.167  0.079  1.312  C10  A1AW6 2  
A1AW6 C2   C3  C 0 1 N N N N N N -15.069 -7.997  -12.019 -0.531 -0.004 -0.047 C2   A1AW6 3  
A1AW6 C3   C4  C 0 1 N N N N N N -13.601 -8.175  -11.569 -0.173 -1.322 -0.725 C3   A1AW6 4  
A1AW6 C4   C5  C 0 1 N N N N N N -13.449 -8.174  -10.056 1.332  -1.487 -0.897 C4   A1AW6 5  
A1AW6 C5   C6  C 0 1 N N N N N N -14.384 -9.173  -9.388  2.085  -1.249 0.405  C5   A1AW6 6  
A1AW6 C6   C7  C 0 1 N N N N N N -15.845 -8.971  -9.820  1.677  0.053  1.081  C6   A1AW6 7  
A1AW6 C7   C8  C 0 1 N N N N N N -16.378 -7.589  -9.404  2.100  1.268  0.269  C7   A1AW6 8  
A1AW6 C8   C9  C 0 1 N N N N N N -16.728 -6.687  -10.580 1.342  1.404  -1.040 C8   A1AW6 9  
A1AW6 C9   C10 C 0 1 N N N N N N -15.599 -6.608  -11.596 -0.155 1.195  -0.904 C9   A1AW6 10 
A1AW6 N1   N1  N 0 1 N N N N N N -14.423 -7.228  -14.231 -2.877 -0.074 -0.854 N1   A1AW6 11 
A1AW6 O1   O1  O 0 1 N N N N N N -15.893 -8.930  -14.089 -2.464 0.119  1.317  O1   A1AW6 12 
A1AW6 H102 H1  H 0 0 N N N N N N -16.953 -9.018  -11.676 -0.113 1.005  1.811  H102 A1AW6 13 
A1AW6 H103 H2  H 0 0 N N N N N N -15.510 -10.088 -11.641 -0.126 -0.772 1.926  H103 A1AW6 14 
A1AW6 H32  H3  H 0 1 N N N N N N -13.226 -9.132  -11.960 -0.561 -2.151 -0.125 H32  A1AW6 15 
A1AW6 H33  H4  H 0 1 N N N N N N -13.003 -7.350  -11.984 -0.654 -1.361 -1.708 H33  A1AW6 16 
A1AW6 H43  H5  H 0 1 N N N N N N -12.411 -8.435  -9.803  1.522  -2.531 -1.210 H43  A1AW6 17 
A1AW6 H42  H6  H 0 1 N N N N N N -13.676 -7.167  -9.677  1.709  -0.857 -1.692 H42  A1AW6 18 
A1AW6 H52  H7  H 0 1 N N N N N N -14.070 -10.191 -9.662  1.893  -2.084 1.089  H52  A1AW6 19 
A1AW6 H53  H8  H 0 1 N N N N N N -14.316 -9.049  -8.297  3.161  -1.227 0.200  H53  A1AW6 20 
A1AW6 H6   H9  H 0 1 N N N N N N -16.469 -9.752  -9.362  2.172  0.103  2.064  H6   A1AW6 21 
A1AW6 H72  H10 H 0 1 N N N N N N -17.284 -7.735  -8.797  1.944  2.172  0.871  H72  A1AW6 22 
A1AW6 H73  H11 H 0 1 N N N N N N -15.608 -7.088  -8.799  3.175  1.199  0.057  H73  A1AW6 23 
A1AW6 H82  H12 H 0 1 N N N N N N -17.625 -7.084  -11.077 1.502  2.438  -1.412 H82  A1AW6 24 
A1AW6 H83  H13 H 0 1 N N N N N N -16.936 -5.675  -10.201 1.762  0.757  -1.805 H83  A1AW6 25 
A1AW6 H93  H14 H 0 1 N N N N N N -14.770 -6.036  -11.155 -0.594 1.069  -1.904 H93  A1AW6 26 
A1AW6 H92  H15 H 0 1 N N N N N N -15.969 -6.086  -12.491 -0.606 2.098  -0.469 H92  A1AW6 27 
A1AW6 H12  H16 H 0 1 N N N N N N -14.445 -7.232  -15.231 -3.835 -0.062 -0.703 H12  A1AW6 28 
A1AW6 H11  H17 H 0 1 N N N N N N -13.846 -6.571  -13.746 -2.529 -0.153 -1.757 H11  A1AW6 29 
# 
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 
A1AW6 N1  C1   SING N N 1  
A1AW6 C1  O1   DOUB N N 2  
A1AW6 C1  C2   SING N N 3  
A1AW6 C2  C3   SING N N 4  
A1AW6 C2  C9   SING N N 5  
A1AW6 C2  C10  SING N N 6  
A1AW6 C3  C4   SING N N 7  
A1AW6 C4  C5   SING N N 8  
A1AW6 C5  C6   SING N N 9  
A1AW6 C6  C7   SING N N 10 
A1AW6 C6  C10  SING N N 11 
A1AW6 C7  C8   SING N N 12 
A1AW6 C8  C9   SING N N 13 
A1AW6 C10 H102 SING N N 14 
A1AW6 C10 H103 SING N N 15 
A1AW6 C3  H32  SING N N 16 
A1AW6 C3  H33  SING N N 17 
A1AW6 C4  H43  SING N N 18 
A1AW6 C4  H42  SING N N 19 
A1AW6 C5  H52  SING N N 20 
A1AW6 C5  H53  SING N N 21 
A1AW6 C6  H6   SING N N 22 
A1AW6 C7  H72  SING N N 23 
A1AW6 C7  H73  SING N N 24 
A1AW6 C8  H82  SING N N 25 
A1AW6 C8  H83  SING N N 26 
A1AW6 C9  H93  SING N N 27 
A1AW6 C9  H92  SING N N 28 
A1AW6 N1  H12  SING N N 29 
A1AW6 N1  H11  SING N N 30 
# 
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 
A1AW6 SMILES           ACDLabs              12.01 "NC(=O)C12CCCC(CCC1)C2"                                                            
A1AW6 InChI            InChI                1.06  "InChI=1S/C10H17NO/c11-9(12)10-5-1-3-8(7-10)4-2-6-10/h8H,1-7H2,(H2,11,12)/t8-,10+" 
A1AW6 InChIKey         InChI                1.06  WWUUCPQLPWUUNO-WAAGHKOSSA-N                                                        
A1AW6 SMILES_CANONICAL CACTVS               3.385 "NC(=O)C12CCCC(CCC1)C2"                                                            
A1AW6 SMILES           CACTVS               3.385 "NC(=O)C12CCCC(CCC1)C2"                                                            
A1AW6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC2CCCC(C1)(C2)C(=O)N"                                                          
A1AW6 SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC2CCCC(C1)(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 
A1AW6 "SYSTEMATIC NAME" ACDLabs              12.01 "(1s,5s)-bicyclo[3.3.1]nonane-1-carboxamide" 
A1AW6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "bicyclo[3.3.1]nonane-1-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 
A1AW6 "Create component" 2024-07-10 RCSB 
A1AW6 "Initial release"  2025-03-26 RCSB 
# 
