data_A1IWV
# 
_chem_comp.id                                    A1IWV 
_chem_comp.name                                  "(3~{R})-piperidin-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        101.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IWV 
_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        9HSJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IWV C02  C1  C 0 1 N N R N N N -5.710 -16.278 -17.745 -0.982 -0.034 -0.337 C02  A1IWV 1  
A1IWV C03  C2  C 0 1 N N N N N N -5.955 -16.343 -16.269 -0.273 -1.280 0.201  C03  A1IWV 2  
A1IWV C04  C3  C 0 1 N N N N N N -7.261 -15.644 -15.975 1.195  -1.249 -0.230 C04  A1IWV 3  
A1IWV C05  C4  C 0 1 N N N N N N -7.203 -14.205 -16.435 1.846  0.037  0.284  C05  A1IWV 4  
A1IWV C07  C5  C 0 1 N N N N N N -5.541 -14.852 -18.144 -0.268 1.217  0.180  C07  A1IWV 5  
A1IWV N06  N1  N 0 1 N N N N N N -6.863 -14.121 -17.934 1.133  1.199  -0.260 N06  A1IWV 6  
A1IWV O01  O1  O 0 1 N N N N N N -6.853 -16.794 -18.377 -2.340 -0.027 0.108  O01  A1IWV 7  
A1IWV H021 H1  H 0 0 N N N N N N -4.810 -16.855 -18.005 -0.957 -0.043 -1.427 H021 A1IWV 8  
A1IWV H031 H2  H 0 0 N N N N N N -6.014 -17.393 -15.948 -0.333 -1.291 1.290  H031 A1IWV 9  
A1IWV H032 H3  H 0 0 N N N N N N -5.136 -15.841 -15.733 -0.753 -2.173 -0.199 H032 A1IWV 10 
A1IWV H041 H4  H 0 0 N N N N N N -8.076 -16.161 -16.503 1.715  -2.112 0.186  H041 A1IWV 11 
A1IWV H042 H5  H 0 0 N N N N N N -7.451 -15.671 -14.892 1.256  -1.278 -1.318 H042 A1IWV 12 
A1IWV H051 H6  H 0 0 N N N N N N -8.180 -13.731 -16.260 1.798  0.058  1.373  H051 A1IWV 13 
A1IWV H052 H7  H 0 0 N N N N N N -6.430 -13.674 -15.860 2.888  0.069  -0.034 H052 A1IWV 14 
A1IWV H071 H8  H 0 0 N N N N N N -5.253 -14.797 -19.204 -0.761 2.105  -0.213 H071 A1IWV 15 
A1IWV H072 H9  H 0 0 N N N N N N -4.759 -14.386 -17.527 -0.306 1.232  1.270  H072 A1IWV 16 
A1IWV H061 H10 H 0 0 N N N N N N -7.584 -14.557 -18.473 1.600  2.059  -0.012 H061 A1IWV 17 
A1IWV H011 H12 H 0 0 N N N N N N -6.733 -16.768 -19.319 -2.849 0.737  -0.194 H011 A1IWV 18 
# 
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 
A1IWV C02 O01  SING N N 1  
A1IWV C03 C02  SING N N 2  
A1IWV C04 C03  SING N N 3  
A1IWV C05 C04  SING N N 4  
A1IWV N06 C05  SING N N 5  
A1IWV C07 N06  SING N N 6  
A1IWV C02 C07  SING N N 7  
A1IWV C02 H021 SING N N 8  
A1IWV C03 H031 SING N N 9  
A1IWV C03 H032 SING N N 10 
A1IWV C04 H041 SING N N 11 
A1IWV C04 H042 SING N N 12 
A1IWV C05 H051 SING N N 13 
A1IWV C05 H052 SING N N 14 
A1IWV C07 H071 SING N N 15 
A1IWV C07 H072 SING N N 16 
A1IWV N06 H061 SING N N 17 
A1IWV O01 H011 SING N N 18 
# 
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 
A1IWV InChI            InChI                1.06  InChI=1S/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2/t5-/m1/s1 
A1IWV InChIKey         InChI                1.06  BIWOSRSKDCZIFM-RXMQYKEDSA-N                             
A1IWV SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CCCNC1"                                        
A1IWV SMILES           CACTVS               3.385 "O[CH]1CCCNC1"                                          
A1IWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](CNC1)O"                                       
A1IWV SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(CNC1)O"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IWV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{R})-piperidin-3-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 
A1IWV "Create component" 2024-12-19 PDBE 
A1IWV "Initial release"  2025-02-05 RCSB 
# 
