data_A1A33
# 
_chem_comp.id                                    A1A33 
_chem_comp.name                                  "[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_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                        157.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A33 
_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        7HGV 
_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 
A1A33 C4  C1  C 0 1 N N N N N N 0.345  -26.701 -5.762 -0.374 2.070  0.290  C4  A1A33 1  
A1A33 C5  C2  C 0 1 N N N N N N 1.355  -26.394 -6.860 -1.578 1.255  -0.189 C5  A1A33 2  
A1A33 C6  C3  C 0 1 N N R N N N 2.201  -25.179 -6.509 -1.394 -0.207 0.228  C6  A1A33 3  
A1A33 C7  C4  C 0 1 N N N N N N 2.430  -24.067 -7.506 -2.564 -1.040 -0.298 C7  A1A33 4  
A1A33 C8  C5  C 0 1 N N N N N N 1.628  -24.544 -5.256 -0.084 -0.738 -0.358 C8  A1A33 5  
A1A33 O   O1  O 0 1 N N N N N N 1.830  -24.377 -8.752 -3.773 -0.616 0.335  O   A1A33 6  
A1A33 C3  C6  C 0 1 N N N N N N 0.989  -26.673 -4.371 0.906  1.473  -0.298 C3  A1A33 7  
A1A33 N   N1  N 0 1 N N N N N N 1.832  -25.485 -4.148 1.038  0.074  0.130  N   A1A33 8  
A1A33 C1  C7  C 0 1 N N N N N N 2.003  -24.800 -2.854 2.323  -0.490 -0.301 C1  A1A33 9  
A1A33 C2  C8  C 0 1 N N N N N N 0.794  -24.848 -1.941 3.466  0.378  0.231  C2  A1A33 10 
A1A33 C   C9  C 0 1 N N N N N N 3.296  -25.226 -2.198 2.466  -1.912 0.246  C   A1A33 11 
A1A33 H9  H1  H 0 1 N N N N N N -0.079 -27.701 -5.938 -0.479 3.103  -0.040 H9  A1A33 12 
A1A33 H10 H2  H 0 1 N N N N N N -0.458 -25.950 -5.797 -0.323 2.040  1.379  H10 A1A33 13 
A1A33 H11 H3  H 0 1 N N N N N N 2.015  -27.264 -6.993 -2.488 1.650  0.263  H11 A1A33 14 
A1A33 H12 H4  H 0 1 N N N N N N 0.816  -26.196 -7.798 -1.652 1.318  -1.274 H12 A1A33 15 
A1A33 H13 H5  H 0 1 N N N N N N 3.195  -25.562 -6.236 -1.360 -0.274 1.316  H13 A1A33 16 
A1A33 H15 H6  H 0 1 N N N N N N 1.991  -23.137 -7.116 -2.651 -0.903 -1.376 H15 A1A33 17 
A1A33 H14 H7  H 0 1 N N N N N N 3.512  -23.930 -7.651 -2.389 -2.093 -0.079 H14 A1A33 18 
A1A33 H18 H8  H 0 1 N N N N N N 2.147  -23.597 -5.044 0.058  -1.774 -0.052 H18 A1A33 19 
A1A33 H17 H9  H 0 1 N N N N N N 0.554  -24.351 -5.391 -0.125 -0.683 -1.446 H17 A1A33 20 
A1A33 H16 H10 H 0 1 N N N N N N 1.985  -23.667 -9.364 -4.558 -1.102 0.048  H16 A1A33 21 
A1A33 H7  H11 H 0 1 N N N N N N 1.613  -27.572 -4.256 0.861  1.517  -1.386 H7  A1A33 22 
A1A33 H8  H12 H 0 1 N N N N N N 0.190  -26.682 -3.615 1.767  2.042  0.053  H8  A1A33 23 
A1A33 H3  H14 H 0 1 N N N N N N 2.139  -23.736 -3.097 2.363  -0.514 -1.390 H3  A1A33 24 
A1A33 H6  H15 H 0 1 N N N N N N -0.099 -24.524 -2.496 3.364  1.391  -0.159 H6  A1A33 25 
A1A33 H5  H16 H 0 1 N N N N N N 0.648  -25.877 -1.580 3.426  0.402  1.320  H5  A1A33 26 
A1A33 H4  H17 H 0 1 N N N N N N 0.955  -24.178 -1.084 4.420  -0.041 -0.089 H4  A1A33 27 
A1A33 H2  H18 H 0 1 N N N N N N 4.117  -25.161 -2.928 1.652  -2.530 -0.133 H2  A1A33 28 
A1A33 H   H19 H 0 1 N N N N N N 3.510  -24.564 -1.346 3.420  -2.330 -0.074 H   A1A33 29 
A1A33 H1  H20 H 0 1 N N N N N N 3.202  -26.263 -1.843 2.427  -1.888 1.335  H1  A1A33 30 
# 
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 
A1A33 C  C1  SING N N 1  
A1A33 C2 C1  SING N N 2  
A1A33 C1 N   SING N N 3  
A1A33 N  C3  SING N N 4  
A1A33 C3 C4  SING N N 5  
A1A33 C4 C5  SING N N 6  
A1A33 C5 C6  SING N N 7  
A1A33 C6 C7  SING N N 8  
A1A33 C7 O   SING N N 9  
A1A33 C8 C6  SING N N 10 
A1A33 N  C8  SING N N 11 
A1A33 C4 H9  SING N N 12 
A1A33 C4 H10 SING N N 13 
A1A33 C5 H11 SING N N 14 
A1A33 C5 H12 SING N N 15 
A1A33 C6 H13 SING N N 16 
A1A33 C7 H15 SING N N 17 
A1A33 C7 H14 SING N N 18 
A1A33 C8 H18 SING N N 19 
A1A33 C8 H17 SING N N 20 
A1A33 O  H16 SING N N 21 
A1A33 C3 H7  SING N N 22 
A1A33 C3 H8  SING N N 23 
A1A33 C1 H3  SING N N 24 
A1A33 C2 H6  SING N N 25 
A1A33 C2 H5  SING N N 26 
A1A33 C2 H4  SING N N 27 
A1A33 C  H2  SING N N 28 
A1A33 C  H   SING N N 29 
A1A33 C  H1  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 
A1A33 SMILES           ACDLabs              14.52   "CC(C)N1CCCC(CO)C1"                                                 
A1A33 InChI            InChI                1.06    "InChI=1S/C9H19NO/c1-8(2)10-5-3-4-9(6-10)7-11/h8-9,11H,3-7H2,1-2H3" 
A1A33 InChIKey         InChI                1.06    LZXLHLSTUPFULX-UHFFFAOYSA-N                                         
A1A33 SMILES_CANONICAL CACTVS               3.385   "CC(C)N1CCC[C@@H](CO)C1"                                            
A1A33 SMILES           CACTVS               3.385   "CC(C)N1CCC[CH](CO)C1"                                              
A1A33 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)N1CCC[C@H](C1)CO"                                             
A1A33 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)N1CCCC(C1)CO"                                                 
# 
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 
A1A33 "SYSTEMATIC NAME" ACDLabs              14.52   "[(3S)-1-(propan-2-yl)piperidin-3-yl]methanol"  
A1A33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{R})-1-propan-2-ylpiperidin-3-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A33 "Create component" 2024-08-29 RCSB 
A1A33 "Initial release"  2024-11-06 RCSB 
# 
