data_A1BIT
# 
_chem_comp.id                                    A1BIT 
_chem_comp.name                                  "(2R,3S)-3-(propan-2-yl)piperidine-2-carboxylic acid" 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-01 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        171.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIT 
_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        9ED2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BIT N1  N1  N 0 1 N N N Y Y N 145.914 167.124 120.136 -0.498 1.940  -0.093 N1  A1BIT 1  
A1BIT C4  C1  C 0 1 N N S N N N 146.817 167.463 117.848 -0.403 -0.450 0.435  C4  A1BIT 2  
A1BIT C5  C2  C 0 1 N N N N N N 147.507 168.734 118.341 -1.873 -0.596 0.029  C5  A1BIT 3  
A1BIT C6  C3  C 0 1 N N N N N N 146.794 169.338 119.534 -2.596 0.731  0.274  C6  A1BIT 4  
A1BIT C7  C4  C 0 1 N N N N N N 146.651 168.301 120.628 -1.900 1.839  -0.518 C7  A1BIT 5  
A1BIT C8  C5  C 0 1 N N R N Y N 146.602 166.466 119.004 0.229  0.693  -0.362 C8  A1BIT 6  
A1BIT C1  C6  C 0 1 N N N N N N 147.697 167.726 115.462 -0.212 -2.870 1.025  C1  A1BIT 7  
A1BIT O1  O1  O 0 1 N N N N Y Y 144.588 165.366 118.255 1.965  1.628  0.929  O1  A1BIT 8  
A1BIT C2  C7  C 0 1 N N N N N N 147.540 166.791 116.659 0.341  -1.753 0.138  C2  A1BIT 9  
A1BIT C3  C8  C 0 1 N N N N N N 148.892 166.200 117.051 0.147  -2.127 -1.333 C3  A1BIT 10 
A1BIT C9  C9  C 0 1 N N N N Y Y 145.779 165.261 118.560 1.670  0.854  0.049  C9  A1BIT 11 
A1BIT H   H1  H 0 1 N N N Y Y N 145.006 167.415 119.835 -0.433 2.194  0.881  H   A1BIT 12 
A1BIT H3  H3  H 0 1 N N N N N N 145.819 167.756 117.490 -0.341 -0.229 1.501  H3  A1BIT 13 
A1BIT H4  H4  H 0 1 N N N N N N 148.539 168.489 118.631 -1.934 -0.856 -1.028 H4  A1BIT 14 
A1BIT H5  H5  H 0 1 N N N N N N 147.521 169.471 117.524 -2.339 -1.381 0.626  H5  A1BIT 15 
A1BIT H6  H6  H 0 1 N N N N N N 147.376 170.191 119.914 -3.633 0.646  -0.053 H6  A1BIT 16 
A1BIT H7  H7  H 0 1 N N N N N N 145.796 169.683 119.226 -2.568 0.970  1.337  H7  A1BIT 17 
A1BIT H8  H8  H 0 1 N N N N N N 147.651 167.987 120.961 -2.404 2.788  -0.335 H8  A1BIT 18 
A1BIT H9  H9  H 0 1 N N N N N N 146.104 168.742 121.474 -1.941 1.606  -1.582 H9  A1BIT 19 
A1BIT H10 H10 H 0 1 N N N N N N 147.587 166.110 119.340 0.178  0.465  -1.426 H10 A1BIT 20 
A1BIT H11 H11 H 0 1 N N N N N N 146.716 168.144 115.191 -1.249 -3.070 0.754  H11 A1BIT 21 
A1BIT H12 H12 H 0 1 N N N N N N 148.384 168.544 115.724 0.381  -3.773 0.885  H12 A1BIT 22 
A1BIT H13 H13 H 0 1 N N N N N N 148.104 167.164 114.609 -0.163 -2.562 2.070  H13 A1BIT 23 
A1BIT H14 H14 H 0 1 N N N N N N 146.905 165.954 116.333 1.403  -1.619 0.342  H14 A1BIT 24 
A1BIT H15 H15 H 0 1 N N N N N N 148.763 165.529 117.913 -0.915 -2.261 -1.537 H15 A1BIT 25 
A1BIT H16 H16 H 0 1 N N N N N N 149.303 165.632 116.203 0.541  -1.331 -1.965 H16 A1BIT 26 
A1BIT H17 H17 H 0 1 N N N N N N 149.584 167.013 117.318 0.678  -3.056 -1.544 H17 A1BIT 27 
A1BIT HXT H18 H 0 1 N Y N N Y Y 145.818 163.406 118.222 3.542  0.328  -0.318 HXT A1BIT 28 
A1BIT OXT O2  O 0 1 N Y N N Y Y 146.419 164.082 118.513 2.626  0.137  -0.563 OXT A1BIT 29 
# 
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 
A1BIT C1  C2  SING N N 1  
A1BIT C2  C3  SING N N 2  
A1BIT C2  C4  SING N N 3  
A1BIT C4  C5  SING N N 4  
A1BIT C4  C8  SING N N 5  
A1BIT O1  C9  DOUB N N 6  
A1BIT C5  C6  SING N N 7  
A1BIT C9  C8  SING N N 8  
A1BIT C8  N1  SING N N 9  
A1BIT C6  C7  SING N N 10 
A1BIT N1  C7  SING N N 11 
A1BIT N1  H   SING N N 12 
A1BIT C4  H3  SING N N 13 
A1BIT C5  H4  SING N N 14 
A1BIT C5  H5  SING N N 15 
A1BIT C6  H6  SING N N 16 
A1BIT C6  H7  SING N N 17 
A1BIT C7  H8  SING N N 18 
A1BIT C7  H9  SING N N 19 
A1BIT C8  H10 SING N N 20 
A1BIT C1  H11 SING N N 21 
A1BIT C1  H12 SING N N 22 
A1BIT C1  H13 SING N N 23 
A1BIT C2  H14 SING N N 24 
A1BIT C3  H15 SING N N 25 
A1BIT C3  H16 SING N N 26 
A1BIT C3  H17 SING N N 27 
A1BIT C9  OXT SING N N 28 
A1BIT OXT HXT SING N N 29 
# 
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 
A1BIT SMILES           ACDLabs              14.52   "CC(C)C1CCCNC1C(=O)O"                                                                         
A1BIT InChI            InChI                1.06    "InChI=1S/C9H17NO2/c1-6(2)7-4-3-5-10-8(7)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1" 
A1BIT InChIKey         InChI                1.06    XJAJQWLAFOERLR-JGVFFNPUSA-N                                                                   
A1BIT SMILES_CANONICAL CACTVS               3.385   "CC(C)[C@@H]1CCCN[C@H]1C(O)=O"                                                                
A1BIT SMILES           CACTVS               3.385   "CC(C)[CH]1CCCN[CH]1C(O)=O"                                                                   
A1BIT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)[C@@H]1CCCN[C@H]1C(=O)O"                                                                
A1BIT SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)C1CCCNC1C(=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 
A1BIT "SYSTEMATIC NAME" ACDLabs              14.52   "(2R,3S)-3-(propan-2-yl)piperidine-2-carboxylic acid"     
A1BIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R},3~{S})-3-propan-2-ylpiperidine-2-carboxylic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BIT 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           ? 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIT "Create component" 2024-12-01 RCSB 
A1BIT "Modify PCM"       2024-12-09 RCSB 
A1BIT "Initial release"  2025-09-24 RCSB 
# 
