data_A1CD2
# 
_chem_comp.id                                    A1CD2 
_chem_comp.name                                  "(1S,3S)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H19 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        185.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CD2 
_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        7IAQ 
_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 
A1CD2 C4   C1  C 0 1 N N S N N N 16.411 -29.787 35.387 0.612  0.468  0.635  C4   A1CD2 1  
A1CD2 C5   C2  C 0 1 N N N N N N 16.474 -28.847 36.600 0.274  1.965  0.736  C5   A1CD2 2  
A1CD2 C6   C3  C 0 1 N N S N N N 16.923 -30.064 37.425 -0.558 1.786  -0.546 C6   A1CD2 3  
A1CD2 C8   C4  C 0 1 N N N N N N 16.298 -30.991 36.356 -0.694 0.310  -0.153 C8   A1CD2 4  
A1CD2 C10  C5  C 0 1 N N N N N N 14.909 -32.951 37.111 -0.611 -2.091 -0.813 C10  A1CD2 5  
A1CD2 C13  C6  C 0 1 N N N N N N 17.036 -32.175 35.723 -1.909 0.021  0.728  C13  A1CD2 6  
A1CD2 C1   C7  C 0 1 N N N N N N 16.513 -28.861 32.414 4.068  -0.575 -0.299 C1   A1CD2 7  
A1CD2 C12  C8  C 0 1 N N N N N N 16.020 -32.971 34.923 -1.876 -1.450 1.156  C12  A1CD2 8  
A1CD2 C2   C9  C 0 1 N N N N N N 15.851 -30.023 33.077 2.875  -0.322 0.625  C2   A1CD2 9  
A1CD2 C9   C10 C 0 1 N N N N N N 14.920 -31.456 36.846 -0.583 -0.651 -1.336 C9   A1CD2 10 
A1CD2 N11  N1  N 0 1 N N N N N N 15.104 -33.698 35.841 -1.839 -2.305 -0.036 N11  A1CD2 11 
A1CD2 O3   O1  O 0 1 N N N N N N 15.393 -29.659 34.390 1.783  0.195  -0.138 O3   A1CD2 12 
A1CD2 O7   O2  O 0 1 N N N N N N 18.340 -30.114 37.618 -1.796 2.500  -0.530 O7   A1CD2 13 
A1CD2 H4   H1  H 0 1 N N N N N N 17.403 -29.814 34.912 0.608  -0.047 1.595  H4   A1CD2 14 
A1CD2 H5A  H2  H 0 1 N N N N N N 17.221 -28.044 36.521 -0.323 2.219  1.612  H5A  A1CD2 15 
A1CD2 H5B  H3  H 0 1 N N N N N N 15.506 -28.419 36.901 1.138  2.617  0.608  H5B  A1CD2 16 
A1CD2 H6   H4  H 0 1 N N N N N N 16.365 -30.126 38.371 0.011  1.945  -1.462 H6   A1CD2 17 
A1CD2 H10A H5  H 0 0 N N N N N N 13.943 -33.234 37.555 -0.587 -2.783 -1.654 H10A A1CD2 18 
A1CD2 H10B H6  H 0 0 N N N N N N 15.721 -33.202 37.809 0.257  -2.263 -0.176 H10B A1CD2 19 
A1CD2 H13B H7  H 0 0 N N N N N N 17.474 -32.808 36.509 -1.878 0.659  1.612  H13B A1CD2 20 
A1CD2 H13A H8  H 0 0 N N N N N N 17.833 -31.809 35.059 -2.822 0.219  0.167  H13A A1CD2 21 
A1CD2 H1C  H9  H 0 1 N N N N N N 16.857 -29.157 31.412 4.901  -0.970 0.283  H1C  A1CD2 22 
A1CD2 H1B  H10 H 0 1 N N N N N N 15.795 -28.032 32.325 3.787  -1.296 -1.067 H1B  A1CD2 23 
A1CD2 H1A  H11 H 0 1 N N N N N N 17.375 -28.537 33.016 4.366  0.361  -0.771 H1A  A1CD2 24 
A1CD2 H12A H12 H 0 0 N N N N N N 15.435 -32.285 34.293 -0.988 -1.632 1.762  H12A A1CD2 25 
A1CD2 H12B H13 H 0 0 N N N N N N 16.547 -33.696 34.285 -2.767 -1.679 1.740  H12B A1CD2 26 
A1CD2 H2B  H14 H 0 1 N N N N N N 14.992 -30.345 32.470 2.577  -1.258 1.097  H2B  A1CD2 27 
A1CD2 H2A  H15 H 0 1 N N N N N N 16.571 -30.850 33.161 3.156  0.399  1.393  H2A  A1CD2 28 
A1CD2 H9B  H16 H 0 1 N N N N N N 14.672 -30.925 37.777 -1.421 -0.493 -2.014 H9B  A1CD2 29 
A1CD2 H9A  H17 H 0 1 N N N N N N 14.168 -31.222 36.078 0.354  -0.473 -1.863 H9A  A1CD2 30 
A1CD2 H11B H18 H 0 0 N N N N N N 14.218 -33.815 35.392 -1.944 -3.277 0.213  H11B A1CD2 31 
A1CD2 H7   H20 H 0 1 N N N N N N 18.589 -29.499 38.298 -1.709 3.442  -0.730 H7   A1CD2 32 
# 
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 
A1CD2 C1  C2   SING N N 1  
A1CD2 C2  O3   SING N N 2  
A1CD2 O3  C4   SING N N 3  
A1CD2 C12 C13  SING N N 4  
A1CD2 C12 N11  SING N N 5  
A1CD2 C4  C8   SING N N 6  
A1CD2 C4  C5   SING N N 7  
A1CD2 C13 C8   SING N N 8  
A1CD2 N11 C10  SING N N 9  
A1CD2 C8  C9   SING N N 10 
A1CD2 C8  C6   SING N N 11 
A1CD2 C5  C6   SING N N 12 
A1CD2 C9  C10  SING N N 13 
A1CD2 C6  O7   SING N N 14 
A1CD2 C4  H4   SING N N 15 
A1CD2 C5  H5A  SING N N 16 
A1CD2 C5  H5B  SING N N 17 
A1CD2 C6  H6   SING N N 18 
A1CD2 C10 H10A SING N N 19 
A1CD2 C10 H10B SING N N 20 
A1CD2 C13 H13B SING N N 21 
A1CD2 C13 H13A SING N N 22 
A1CD2 C1  H1C  SING N N 23 
A1CD2 C1  H1B  SING N N 24 
A1CD2 C1  H1A  SING N N 25 
A1CD2 C12 H12A SING N N 26 
A1CD2 C12 H12B SING N N 27 
A1CD2 C2  H2B  SING N N 28 
A1CD2 C2  H2A  SING N N 29 
A1CD2 C9  H9B  SING N N 30 
A1CD2 C9  H9A  SING N N 31 
A1CD2 N11 H11B SING N N 32 
A1CD2 O7  H7   SING N N 33 
# 
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 
A1CD2 SMILES           ACDLabs              14.52   "OC1CC(OCC)C21CCNCC2"                                                                       
A1CD2 InChI            InChI                1.06    "InChI=1S/C10H19NO2/c1-2-13-9-7-8(12)10(9)3-5-11-6-4-10/h8-9,11-12H,2-7H2,1H3/t8-,9-/m0/s1" 
A1CD2 InChIKey         InChI                1.06    WBKRQCLCXTYBRL-IUCAKERBSA-N                                                                 
A1CD2 SMILES_CANONICAL CACTVS               3.385   "CCO[C@H]1C[C@H](O)C12CCNCC2"                                                               
A1CD2 SMILES           CACTVS               3.385   "CCO[CH]1C[CH](O)C12CCNCC2"                                                                 
A1CD2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCO[C@H]1C[C@@H](C12CCNCC2)O"                                                              
A1CD2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOC1CC(C12CCNCC2)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 
A1CD2 "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,3S)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol"       
A1CD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},3~{S})-3-ethoxy-7-azaspiro[3.5]nonan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CD2 "Create component" 2025-05-21 RCSB 
A1CD2 "Initial release"  2025-11-12 RCSB 
# 
