data_A1BFR
# 
_chem_comp.id                                    A1BFR 
_chem_comp.name                                  "(5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        214.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFR 
_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        7HN6 
_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 
A1BFR N1  N1  N 0 1 N N N N N N -46.587 -5.641  -26.968 -2.427 -0.213 -0.024 N1  A1BFR 1  
A1BFR C4  C1  C 0 1 N N N N N N -44.974 -5.694  -29.433 -0.437 1.571  0.909  C4  A1BFR 2  
A1BFR C5  C2  C 0 1 N N N N N N -43.548 -6.097  -29.685 0.149  2.710  0.067  C5  A1BFR 3  
A1BFR C6  C3  C 0 1 N N N N N N -43.979 -8.395  -29.422 1.741  1.259  -0.994 C6  A1BFR 4  
A1BFR C7  C4  C 0 1 N N S N N N -45.466 -8.210  -29.181 1.201  0.049  -0.243 C7  A1BFR 5  
A1BFR C8  C5  C 0 1 N N N N N N -45.917 -9.236  -28.103 2.118  -0.315 0.939  C8  A1BFR 6  
A1BFR C10 C6  C 0 1 N N N N N N -46.289 -8.640  -30.406 1.255  -1.211 -1.128 C10 A1BFR 7  
A1BFR C1  C7  C 0 1 N N N N N N -47.110 -5.980  -25.640 -2.756 1.215  -0.016 C1  A1BFR 8  
A1BFR C2  C8  C 0 1 N N N N N N -45.970 -4.318  -27.057 -3.498 -1.211 -0.083 C2  A1BFR 9  
A1BFR C3  C9  C 0 1 N N N N N N -46.743 -6.515  -27.941 -1.140 -0.608 0.018  C3  A1BFR 10 
A1BFR C9  C10 C 0 1 N N N N N N -46.936 -10.098 -28.803 2.181  -1.856 0.899  C9  A1BFR 11 
A1BFR N2  N2  N 0 1 N N N N N N -45.739 -6.779  -28.799 -0.163 0.298  0.218  N2  A1BFR 12 
A1BFR O1  O1  O 0 1 N N N N N N -47.791 -7.145  -28.036 -0.859 -1.783 -0.125 O1  A1BFR 13 
A1BFR O2  O2  O 0 1 N N N N N N -43.478 -7.380  -30.290 1.525  2.437  -0.210 O2  A1BFR 14 
A1BFR O3  O3  O 0 1 N N N N N N -46.596 -10.026 -30.182 1.323  -2.292 -0.170 O3  A1BFR 15 
A1BFR H7  H1  H 0 1 N N N N N N -45.447 -5.437  -30.392 0.031  1.563  1.894  H7  A1BFR 16 
A1BFR H8  H2  H 0 1 N N N N N N -44.985 -4.815  -28.771 -1.513 1.708  1.015  H8  A1BFR 17 
A1BFR H9  H3  H 0 1 N N N N N N -43.079 -5.359  -30.352 -0.402 2.789  -0.871 H9  A1BFR 18 
A1BFR H10 H4  H 0 1 N N N N N N -43.007 -6.121  -28.727 0.067  3.647  0.616  H10 A1BFR 19 
A1BFR H11 H5  H 0 1 N N N N N N -43.808 -9.380  -29.881 2.809  1.131  -1.171 H11 A1BFR 20 
A1BFR H12 H6  H 0 1 N N N N N N -43.448 -8.342  -28.460 1.223  1.356  -1.948 H12 A1BFR 21 
A1BFR H14 H7  H 0 1 N N N N N N -45.064 -9.842  -27.762 3.111  0.112  0.798  H14 A1BFR 22 
A1BFR H13 H8  H 0 1 N N N N N N -46.369 -8.722  -27.242 1.684  0.025  1.879  H13 A1BFR 23 
A1BFR H18 H9  H 0 1 N N N N N N -45.702 -8.519  -31.328 0.353  -1.293 -1.735 H18 A1BFR 24 
A1BFR H17 H10 H 0 1 N N N N N N -47.212 -8.047  -30.479 2.143  -1.199 -1.760 H17 A1BFR 25 
A1BFR H1  H11 H 0 1 N N N N N N -47.553 -6.986  -25.666 -2.946 1.538  1.007  H1  A1BFR 26 
A1BFR H2  H12 H 0 1 N N N N N N -46.290 -5.959  -24.907 -1.921 1.782  -0.428 H2  A1BFR 27 
A1BFR H3  H13 H 0 1 N N N N N N -47.879 -5.248  -25.351 -3.645 1.386  -0.623 H3  A1BFR 28 
A1BFR H5  H14 H 0 1 N N N N N N -45.608 -4.150  -28.082 -3.803 -1.477 0.928  H5  A1BFR 29 
A1BFR H6  H15 H 0 1 N N N N N N -46.713 -3.549  -26.800 -4.351 -0.797 -0.623 H6  A1BFR 30 
A1BFR H4  H16 H 0 1 N N N N N N -45.125 -4.260  -26.356 -3.138 -2.100 -0.600 H4  A1BFR 31 
A1BFR H16 H17 H 0 1 N N N N N N -46.876 -11.136 -28.444 3.204  -2.181 0.708  H16 A1BFR 32 
A1BFR H15 H18 H 0 1 N N N N N N -47.951 -9.710  -28.635 1.831  -2.266 1.846  H15 A1BFR 33 
# 
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 
A1BFR C1  N1  SING N N 1  
A1BFR N1  C2  SING N N 2  
A1BFR N1  C3  SING N N 3  
A1BFR C3  O1  DOUB N N 4  
A1BFR C3  N2  SING N N 5  
A1BFR N2  C4  SING N N 6  
A1BFR C4  C5  SING N N 7  
A1BFR C5  O2  SING N N 8  
A1BFR O2  C6  SING N N 9  
A1BFR C6  C7  SING N N 10 
A1BFR C7  C8  SING N N 11 
A1BFR C8  C9  SING N N 12 
A1BFR C9  O3  SING N N 13 
A1BFR O3  C10 SING N N 14 
A1BFR N2  C7  SING N N 15 
A1BFR C7  C10 SING N N 16 
A1BFR C4  H7  SING N N 17 
A1BFR C4  H8  SING N N 18 
A1BFR C5  H9  SING N N 19 
A1BFR C5  H10 SING N N 20 
A1BFR C6  H11 SING N N 21 
A1BFR C6  H12 SING N N 22 
A1BFR C8  H14 SING N N 23 
A1BFR C8  H13 SING N N 24 
A1BFR C10 H18 SING N N 25 
A1BFR C10 H17 SING N N 26 
A1BFR C1  H1  SING N N 27 
A1BFR C1  H2  SING N N 28 
A1BFR C1  H3  SING N N 29 
A1BFR C2  H5  SING N N 30 
A1BFR C2  H6  SING N N 31 
A1BFR C2  H4  SING N N 32 
A1BFR C9  H16 SING N N 33 
A1BFR C9  H15 SING N N 34 
# 
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 
A1BFR SMILES           ACDLabs              14.52   "CN(C)C(=O)N1CCOCC21COCC2"                                                               
A1BFR InChI            InChI                1.06    "InChI=1S/C10H18N2O3/c1-11(2)9(13)12-4-6-15-8-10(12)3-5-14-7-10/h3-8H2,1-2H3/t10-/m0/s1" 
A1BFR InChIKey         InChI                1.06    RZCFMNWZMOAPRJ-JTQLQIEISA-N                                                              
A1BFR SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)N1CCOC[C@@]12CCOC2"                                                           
A1BFR SMILES           CACTVS               3.385   "CN(C)C(=O)N1CCOC[C]12CCOC2"                                                             
A1BFR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)N1CCOC[C@@]12CCOC2"                                                           
A1BFR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)C(=O)N1CCOCC12CCOC2"                                                               
# 
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 
A1BFR "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide"          
A1BFR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-~{N},~{N}-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-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 
A1BFR "Create component" 2024-11-04 RCSB 
A1BFR "Initial release"  2024-11-27 RCSB 
# 
