data_A1A3X
# 
_chem_comp.id                                    A1A3X 
_chem_comp.name                                  "2-[(2S)-2-methylpiperidin-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                     A1A3X 
_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        7HH3 
_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 
A1A3X N1  N1  N 0 1 N N N N N N 18.453 -16.797 -19.512 -3.803 -0.156 0.027  N1  A1A3X 1  
A1A3X C4  C1  C 0 1 N N N N N N 16.505 -15.692 -24.764 1.664  -1.727 -0.271 C4  A1A3X 2  
A1A3X C5  C2  C 0 1 N N N N N N 17.003 -16.406 -23.525 0.313  -1.347 0.341  C5  A1A3X 3  
A1A3X C6  C3  C 0 1 N N N N N N 18.831 -16.662 -21.938 -1.425 0.338  0.341  C6  A1A3X 4  
A1A3X C7  C4  C 0 1 N N N N N N 18.171 -16.035 -20.721 -2.449 -0.499 -0.428 C7  A1A3X 5  
A1A3X N   N2  N 0 1 N N N N N N 18.405 -16.067 -23.223 -0.071 -0.005 -0.115 N   A1A3X 6  
A1A3X C1  C5  C 0 1 N N S N N N 19.318 -16.374 -24.346 0.902  1.004  0.322  C1  A1A3X 7  
A1A3X C   C6  C 0 1 N N N N N N 20.770 -16.032 -24.023 0.441  2.389  -0.135 C   A1A3X 8  
A1A3X C3  C7  C 0 1 N N N N N N 17.398 -16.011 -25.952 2.718  -0.702 0.154  C3  A1A3X 9  
A1A3X C2  C8  C 0 1 N N N N N N 18.854 -15.702 -25.633 2.270  0.693  -0.290 C2  A1A3X 10 
A1A3X H16 H1  H 0 1 N N N N N N 18.006 -16.361 -18.731 -4.498 -0.696 -0.466 H16 A1A3X 11 
A1A3X H18 H2  H 0 1 N N N N N N 18.106 -17.729 -19.617 -3.891 -0.279 1.025  H18 A1A3X 12 
A1A3X H9  H4  H 0 1 N N N N N N 16.513 -14.607 -24.585 1.956  -2.717 0.080  H9  A1A3X 13 
A1A3X H8  H5  H 0 1 N N N N N N 15.478 -16.020 -24.984 1.581  -1.736 -1.358 H8  A1A3X 14 
A1A3X H11 H6  H 0 1 N N N N N N 16.375 -16.116 -22.670 -0.443 -2.067 0.029  H11 A1A3X 15 
A1A3X H10 H7  H 0 1 N N N N N N 16.926 -17.492 -23.685 0.393  -1.352 1.428  H10 A1A3X 16 
A1A3X H13 H8  H 0 1 N N N N N N 18.583 -17.734 -21.953 -1.612 1.396  0.160  H13 A1A3X 17 
A1A3X H12 H9  H 0 1 N N N N N N 19.920 -16.539 -21.843 -1.513 0.130  1.407  H12 A1A3X 18 
A1A3X H14 H10 H 0 1 N N N N N N 18.552 -15.011 -20.595 -2.262 -1.558 -0.248 H14 A1A3X 19 
A1A3X H15 H11 H 0 1 N N N N N N 17.083 -16.005 -20.880 -2.361 -0.291 -1.495 H15 A1A3X 20 
A1A3X H3  H13 H 0 1 N N N N N N 19.276 -17.460 -24.518 0.979  0.987  1.409  H3  A1A3X 21 
A1A3X H   H14 H 0 1 N N N N N N 21.067 -16.534 -23.090 0.241  2.370  -1.207 H   A1A3X 22 
A1A3X H2  H15 H 0 1 N N N N N N 21.418 -16.372 -24.844 -0.468 2.664  0.399  H2  A1A3X 23 
A1A3X H1  H16 H 0 1 N N N N N N 20.872 -14.943 -23.902 1.222  3.120  0.075  H1  A1A3X 24 
A1A3X H7  H17 H 0 1 N N N N N N 17.081 -15.405 -26.814 2.829  -0.721 1.238  H7  A1A3X 25 
A1A3X H6  H18 H 0 1 N N N N N N 17.302 -17.079 -26.199 3.672  -0.945 -0.314 H6  A1A3X 26 
A1A3X H5  H19 H 0 1 N N N N N N 18.970 -14.613 -25.525 2.197  0.723  -1.378 H5  A1A3X 27 
A1A3X H4  H20 H 0 1 N N N N N N 19.481 -16.057 -26.464 2.996  1.433  0.047  H4  A1A3X 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 
A1A3X C  C1  SING N N 1  
A1A3X C1 C2  SING N N 2  
A1A3X C2 C3  SING N N 3  
A1A3X C3 C4  SING N N 4  
A1A3X C4 C5  SING N N 5  
A1A3X C5 N   SING N N 6  
A1A3X C1 N   SING N N 7  
A1A3X N  C6  SING N N 8  
A1A3X C6 C7  SING N N 9  
A1A3X C7 N1  SING N N 10 
A1A3X N1 H16 SING N N 11 
A1A3X N1 H18 SING N N 12 
A1A3X C4 H9  SING N N 13 
A1A3X C4 H8  SING N N 14 
A1A3X C5 H11 SING N N 15 
A1A3X C5 H10 SING N N 16 
A1A3X C6 H13 SING N N 17 
A1A3X C6 H12 SING N N 18 
A1A3X C7 H14 SING N N 19 
A1A3X C7 H15 SING N N 20 
A1A3X C1 H3  SING N N 21 
A1A3X C  H   SING N N 22 
A1A3X C  H2  SING N N 23 
A1A3X C  H1  SING N N 24 
A1A3X C3 H7  SING N N 25 
A1A3X C3 H6  SING N N 26 
A1A3X C2 H5  SING N N 27 
A1A3X C2 H4  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 
A1A3X SMILES           ACDLabs              14.52   NCCN1CCCCC1C                                                         
A1A3X InChI            InChI                1.06    "InChI=1S/C8H18N2/c1-8-4-2-3-6-10(8)7-5-9/h8H,2-7,9H2,1H3/t8-/m0/s1" 
A1A3X InChIKey         InChI                1.06    DBSDZVMWEMKFCH-QMMMGPOBSA-N                                          
A1A3X SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CCCCN1CCN"                                                   
A1A3X SMILES           CACTVS               3.385   "C[CH]1CCCCN1CCN"                                                    
A1A3X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CCCCN1CCN"                                                  
A1A3X SMILES           "OpenEye OEToolkits" 3.1.0.0 CC1CCCCN1CCN                                                         
# 
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 
A1A3X "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(2S)-2-methylpiperidin-1-yl]ethan-1-amine" 
A1A3X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(2~{R})-2-methylpiperidin-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 
A1A3X "Create component" 2024-08-29 RCSB 
A1A3X "Initial release"  2024-11-06 RCSB 
# 
