data_A1A3Y
# 
_chem_comp.id                                    A1A3Y 
_chem_comp.name                                  "2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        142.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3Y 
_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        7HHQ 
_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 
A1A3Y N1  N1  N 0 1 N N N N N N 2.404  -29.564 -3.458 3.675  0.215  0.157  N1  A1A3Y 1  
A1A3Y C4  C1  C 0 1 N N N N N N 0.708  -25.136 -5.333 -1.733 -1.748 0.108  C4  A1A3Y 2  
A1A3Y C5  C2  C 0 1 N N N N N N 0.919  -26.590 -4.988 -0.196 -1.582 0.005  C5  A1A3Y 3  
A1A3Y C6  C3  C 0 1 N N N N N N 0.900  -27.727 -2.810 1.232  0.377  0.159  C6  A1A3Y 4  
A1A3Y C7  C4  C 0 1 N N N N N N 1.044  -29.062 -3.521 2.448  -0.344 -0.426 C7  A1A3Y 5  
A1A3Y N   N2  N 0 1 N N N N N N 1.396  -26.588 -3.596 0.005  -0.182 -0.424 N   A1A3Y 6  
A1A3Y C1  C5  C 0 1 N N N N N N 1.351  -25.233 -2.960 -1.176 0.606  -0.024 C1  A1A3Y 7  
A1A3Y C2  C6  C 0 1 N N N N N N 2.524  -24.971 -2.013 -1.832 1.224  -1.260 C2  A1A3Y 8  
A1A3Y C   C7  C 0 1 N N N N N N 0.060  -24.999 -2.170 -0.761 1.706  0.954  C   A1A3Y 9  
A1A3Y C3  C8  C 0 1 N N N N N N 1.437  -24.369 -4.234 -2.161 -0.364 0.663  C3  A1A3Y 10 
A1A3Y H18 H1  H 0 1 N N N N N N 2.459  -30.441 -3.935 3.655  0.159  1.164  H18 A1A3Y 11 
A1A3Y H17 H2  H 0 1 N N N N N N 3.022  -28.909 -3.893 4.494  -0.245 -0.214 H17 A1A3Y 12 
A1A3Y H9  H4  H 0 1 N N N N N N -0.364 -24.889 -5.333 -2.173 -1.929 -0.873 H9  A1A3Y 13 
A1A3Y H8  H5  H 0 1 N N N N N N 1.138  -24.905 -6.319 -1.994 -2.546 0.804  H8  A1A3Y 14 
A1A3Y H11 H6  H 0 1 N N N N N N -0.025 -27.148 -5.072 0.270  -1.752 0.976  H11 A1A3Y 15 
A1A3Y H10 H7  H 0 1 N N N N N N 1.671  -27.040 -5.653 0.211  -2.269 -0.738 H10 A1A3Y 16 
A1A3Y H12 H8  H 0 1 N N N N N N 1.465  -27.772 -1.867 1.215  0.241  1.240  H12 A1A3Y 17 
A1A3Y H13 H9  H 0 1 N N N N N N -0.165 -27.562 -2.592 1.293  1.440  -0.073 H13 A1A3Y 18 
A1A3Y H14 H10 H 0 1 N N N N N N 0.373  -29.792 -3.046 2.465  -0.208 -1.508 H14 A1A3Y 19 
A1A3Y H15 H11 H 0 1 N N N N N N 0.760  -28.936 -4.576 2.387  -1.407 -0.194 H15 A1A3Y 20 
A1A3Y H3  H13 H 0 1 N N N N N N 3.471  -25.130 -2.549 -2.711 1.793  -0.959 H3  A1A3Y 21 
A1A3Y H4  H14 H 0 1 N N N N N N 2.478  -23.933 -1.651 -1.122 1.888  -1.755 H4  A1A3Y 22 
A1A3Y H5  H15 H 0 1 N N N N N N 2.466  -25.661 -1.158 -2.130 0.433  -1.948 H5  A1A3Y 23 
A1A3Y H   H16 H 0 1 N N N N N N -0.807 -25.179 -2.822 -0.231 1.262  1.797  H   A1A3Y 24 
A1A3Y H2  H17 H 0 1 N N N N N N 0.024  -25.689 -1.314 -0.107 2.416  0.447  H2  A1A3Y 25 
A1A3Y H1  H18 H 0 1 N N N N N N 0.036  -23.961 -1.806 -1.649 2.224  1.316  H1  A1A3Y 26 
A1A3Y H7  H19 H 0 1 N N N N N N 0.953  -23.396 -4.066 -3.188 -0.135 0.378  H7  A1A3Y 27 
A1A3Y H6  H20 H 0 1 N N N N N N 2.489  -24.212 -4.515 -2.043 -0.329 1.746  H6  A1A3Y 28 
# 
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 
A1A3Y C  C1  SING N N 1  
A1A3Y C2 C1  SING N N 2  
A1A3Y C1 C3  SING N N 3  
A1A3Y C3 C4  SING N N 4  
A1A3Y C4 C5  SING N N 5  
A1A3Y C5 N   SING N N 6  
A1A3Y C1 N   SING N N 7  
A1A3Y N  C6  SING N N 8  
A1A3Y C6 C7  SING N N 9  
A1A3Y C7 N1  SING N N 10 
A1A3Y N1 H18 SING N N 11 
A1A3Y N1 H17 SING N N 12 
A1A3Y C4 H9  SING N N 13 
A1A3Y C4 H8  SING N N 14 
A1A3Y C5 H11 SING N N 15 
A1A3Y C5 H10 SING N N 16 
A1A3Y C6 H12 SING N N 17 
A1A3Y C6 H13 SING N N 18 
A1A3Y C7 H14 SING N N 19 
A1A3Y C7 H15 SING N N 20 
A1A3Y C2 H3  SING N N 21 
A1A3Y C2 H4  SING N N 22 
A1A3Y C2 H5  SING N N 23 
A1A3Y C  H   SING N N 24 
A1A3Y C  H2  SING N N 25 
A1A3Y C  H1  SING N N 26 
A1A3Y C3 H7  SING N N 27 
A1A3Y C3 H6  SING N N 28 
# 
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 
A1A3Y SMILES           ACDLabs              14.52   "CC1(C)CCCN1CCN"                                          
A1A3Y InChI            InChI                1.06    "InChI=1S/C8H18N2/c1-8(2)4-3-6-10(8)7-5-9/h3-7,9H2,1-2H3" 
A1A3Y InChIKey         InChI                1.06    ZSHAGSDVWLLMSY-UHFFFAOYSA-N                               
A1A3Y SMILES_CANONICAL CACTVS               3.385   "CC1(C)CCCN1CCN"                                          
A1A3Y SMILES           CACTVS               3.385   "CC1(C)CCCN1CCN"                                          
A1A3Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CCCN1CCN)C"                                          
A1A3Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CCCN1CCN)C"                                          
# 
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 
A1A3Y "SYSTEMATIC NAME" ACDLabs              14.52   "2-(2,2-dimethylpyrrolidin-1-yl)ethan-1-amine" 
A1A3Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2,2-dimethylpyrrolidin-1-yl)ethanamine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A3Y "Create component" 2024-08-29 RCSB 
A1A3Y "Initial release"  2024-11-06 RCSB 
# 
