data_A1BDB
# 
_chem_comp.id                                    A1BDB 
_chem_comp.name                                  "(3S)-piperidine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_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                        129.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDB 
_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        9DL6 
_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 
A1BDB C02 C1  C 0 1 N N N N N N -21.800 74.454 100.314 1.718  -0.084 -0.040 C02 A1BDB 1  
A1BDB C04 C2  C 0 1 N N S N N N -21.492 74.561 101.837 0.265  0.012  -0.431 C04 A1BDB 2  
A1BDB C05 C3  C 0 1 N N N N N N -21.244 75.995 102.141 -0.454 -1.283 -0.046 C05 A1BDB 3  
A1BDB C06 C4  C 0 1 N N N N N N -20.986 76.254 103.591 -1.941 -1.154 -0.391 C06 A1BDB 4  
A1BDB C07 C5  C 0 1 N N N N N N -21.393 75.072 104.477 -2.526 0.055  0.341  C07 A1BDB 5  
A1BDB C09 C6  C 0 1 N N N N N N -22.666 73.982 102.646 -0.384 1.188  0.303  C09 A1BDB 6  
A1BDB N08 N1  N 0 1 N N N N N N -22.700 74.507 104.042 -1.804 1.269  -0.061 N08 A1BDB 7  
A1BDB O01 O1  O 0 1 N N N N N N -22.684 75.198 99.805  2.547  0.943  -0.282 O01 A1BDB 8  
A1BDB O03 O2  O 0 1 N N N N N N -21.162 73.633 99.605  2.134  -1.084 0.496  O03 A1BDB 9  
A1BDB H1  H1  H 0 1 N N N N N N -20.586 73.976 102.055 0.187  0.167  -1.507 H1  A1BDB 10 
A1BDB H2  H2  H 0 1 N N N N N N -20.368 76.328 101.565 -0.023 -2.117 -0.600 H2  A1BDB 11 
A1BDB H3  H3  H 0 1 N N N N N N -22.127 76.575 101.834 -0.343 -1.458 1.024  H3  A1BDB 12 
A1BDB H4  H4  H 0 1 N N N N N N -19.912 76.446 103.730 -2.054 -1.018 -1.467 H4  A1BDB 13 
A1BDB H5  H5  H 0 1 N N N N N N -21.560 77.140 103.899 -2.466 -2.057 -0.081 H5  A1BDB 14 
A1BDB H6  H6  H 0 1 N N N N N N -20.622 74.290 104.410 -3.581 0.159  0.087  H6  A1BDB 15 
A1BDB H7  H7  H 0 1 N N N N N N -21.478 75.415 105.519 -2.425 -0.088 1.417  H7  A1BDB 16 
A1BDB H8  H8  H 0 1 N N N N N N -23.608 74.248 102.144 -0.293 1.039  1.379  H8  A1BDB 17 
A1BDB H9  H9  H 0 1 N N N N N N -22.566 72.887 102.681 0.117  2.114  0.021  H9  A1BDB 18 
A1BDB H10 H10 H 0 1 N N N N N N -23.393 75.226 104.096 -2.233 2.092  0.336  H10 A1BDB 19 
A1BDB H12 H12 H 0 1 N N N N N N -22.751 75.019 98.874  3.470  0.835  -0.014 H12 A1BDB 20 
# 
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 
A1BDB O03 C02 DOUB N N 1  
A1BDB O01 C02 SING N N 2  
A1BDB C02 C04 SING N N 3  
A1BDB C04 C05 SING N N 4  
A1BDB C04 C09 SING N N 5  
A1BDB C05 C06 SING N N 6  
A1BDB C09 N08 SING N N 7  
A1BDB C06 C07 SING N N 8  
A1BDB N08 C07 SING N N 9  
A1BDB C04 H1  SING N N 10 
A1BDB C05 H2  SING N N 11 
A1BDB C05 H3  SING N N 12 
A1BDB C06 H4  SING N N 13 
A1BDB C06 H5  SING N N 14 
A1BDB C07 H6  SING N N 15 
A1BDB C07 H7  SING N N 16 
A1BDB C09 H8  SING N N 17 
A1BDB C09 H9  SING N N 18 
A1BDB N08 H10 SING N N 19 
A1BDB O01 H12 SING N N 20 
# 
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 
A1BDB SMILES           ACDLabs              14.52   "O=C(O)C1CCCNC1"                                                       
A1BDB InChI            InChI                1.06    "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1" 
A1BDB InChIKey         InChI                1.06    XJLSEXAGTJCILF-YFKPBYRVSA-N                                            
A1BDB SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@H]1CCCNC1"                                                   
A1BDB SMILES           CACTVS               3.385   "OC(=O)[CH]1CCCNC1"                                                    
A1BDB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CNC1)C(=O)O"                                                
A1BDB SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CNC1)C(=O)O"                                                     
# 
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 
A1BDB "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-piperidine-3-carboxylic acid"    
A1BDB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-piperidine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDB "Create component" 2024-10-14 RCSB 
A1BDB "Initial release"  2024-11-27 RCSB 
# 
