data_CPI
# 
_chem_comp.id                                    CPI 
_chem_comp.name                                  6-CARBOXYPIPERIDINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                       X 
_chem_comp.three_letter_code                     CPI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1EOJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
CPI N1  N1  N 0 1 N N N 17.321 16.825 20.569 1.213  -0.031 -0.435 N1  CPI 1  
CPI C2  C2  C 0 1 N N N 18.085 18.075 20.767 1.116  -0.526 -1.813 C2  CPI 2  
CPI C3  C3  C 0 1 N N N 19.501 17.661 20.756 0.041  0.258  -2.568 C3  CPI 3  
CPI C4  C4  C 0 1 N N N 19.674 17.312 19.403 -1.312 0.045  -1.884 C4  CPI 4  
CPI C5  C5  C 0 1 N N N 18.893 16.165 18.923 -1.191 0.442  -0.409 C5  CPI 5  
CPI C6  C6  C 0 1 N N R 17.377 16.317 19.193 -0.052 -0.351 0.233  C6  CPI 6  
CPI C   C   C 0 1 N N N 16.680 17.305 18.245 0.048  0.007  1.693  C   CPI 7  
CPI O1  O1  O 0 1 N N N 15.870 18.069 18.711 0.759  0.919  2.043  O1  CPI 8  
CPI O2  O2  O 0 1 N Y N 17.001 17.300 16.943 -0.652 -0.685 2.604  O2  CPI 9  
CPI HN1 HN1 H 0 1 N N N 16.354 16.940 20.872 1.927  -0.580 0.019  HN1 CPI 10 
CPI H21 1H2 H 0 1 N N N 17.842 18.874 20.029 0.851  -1.583 -1.802 H21 CPI 11 
CPI H22 2H2 H 0 1 N N N 17.788 18.646 21.677 2.076  -0.398 -2.313 H22 CPI 12 
CPI H31 1H3 H 0 1 N N N 20.221 18.414 21.150 -0.011 -0.095 -3.598 H31 CPI 13 
CPI H32 2H3 H 0 1 N N N 19.772 16.868 21.492 0.291  1.319  -2.560 H32 CPI 14 
CPI H41 1H4 H 0 1 N N N 19.476 18.199 18.756 -1.597 -1.003 -1.957 H41 CPI 15 
CPI H42 2H4 H 0 1 N N N 20.756 17.145 19.192 -2.067 0.665  -2.367 H42 CPI 16 
CPI H51 1H5 H 0 1 N N N 19.088 15.972 17.842 -2.125 0.220  0.105  H51 CPI 17 
CPI H52 2H5 H 0 1 N N N 19.281 15.210 19.349 -0.978 1.509  -0.335 H52 CPI 18 
CPI H6  H6  H 0 1 N N N 16.846 15.349 19.034 -0.254 -1.418 0.135  H6  CPI 19 
CPI HO2 HO2 H 0 1 N N N 16.570 17.910 16.356 -0.588 -0.454 3.541  HO2 CPI 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 
CPI N1 C2  SING N N 1  
CPI N1 C6  SING N N 2  
CPI N1 HN1 SING N N 3  
CPI C2 C3  SING N N 4  
CPI C2 H21 SING N N 5  
CPI C2 H22 SING N N 6  
CPI C3 C4  SING N N 7  
CPI C3 H31 SING N N 8  
CPI C3 H32 SING N N 9  
CPI C4 C5  SING N N 10 
CPI C4 H41 SING N N 11 
CPI C4 H42 SING N N 12 
CPI C5 C6  SING N N 13 
CPI C5 H51 SING N N 14 
CPI C5 H52 SING N N 15 
CPI C6 C   SING N N 16 
CPI C6 H6  SING N N 17 
CPI C  O1  DOUB N N 18 
CPI C  O2  SING N N 19 
CPI O2 HO2 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 
CPI SMILES           ACDLabs              10.04 "O=C(O)C1NCCCC1"                                                            
CPI InChI            InChI                1.02b "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1/f/h8H" 
CPI InChIKey         InChI                1.02b HXEACLLIILLPRG-SCXRMYBXDC                                                   
CPI SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@H]1CCCCN1"                                                        
CPI SMILES           CACTVS               3.341 "OC(=O)[CH]1CCCCN1"                                                         
CPI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCN[C@H](C1)C(=O)O"                                                      
CPI SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCNC(C1)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 
CPI "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-piperidine-2-carboxylic acid" 
CPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-piperidine-2-carboxylic acid" 
# 
