data_CPI # _chem_comp.id CPI _chem_comp.name 6-CARBOXYPIPERIDINE _chem_comp.type "D-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 2023-11-03 _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 Corina _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 CPI N N1 N 0 1 N N N Y Y N 17.321 16.825 20.569 -0.451 -1.193 0.088 N CPI 1 CPI CE C2 C 0 1 N N N N N N 18.085 18.075 20.767 -1.864 -1.122 0.483 CE CPI 2 CPI CD C3 C 0 1 N N N N N N 19.501 17.661 20.756 -2.563 -0.017 -0.313 CD CPI 3 CPI CG C4 C 0 1 N N N N N N 19.674 17.312 19.403 -1.869 1.320 -0.039 CG CPI 4 CPI CB C5 C 0 1 N N N N N N 18.893 16.165 18.923 -0.389 1.204 -0.414 CB CPI 5 CPI CA C6 C 0 1 N N R Y N N 17.377 16.317 19.193 0.247 0.064 0.385 CA CPI 6 CPI C C C 0 1 N N N Y N Y 16.680 17.305 18.245 1.699 -0.067 0.004 C CPI 7 CPI O O O 0 1 N N N Y N Y 15.870 18.069 18.711 2.045 -0.922 -0.776 O CPI 8 CPI H HN1 H 0 1 N Y N Y Y N 17.703 16.127 21.175 0.009 -1.975 0.529 H CPI 9 CPI HE2 H21 H 0 1 N N N N N N 17.878 18.795 19.962 -2.347 -2.077 0.280 HE2 CPI 10 CPI HE3 H22 H 0 1 N N N N N N 17.821 18.552 21.723 -1.932 -0.900 1.548 HE3 CPI 11 CPI HD2 H31 H 0 1 N N N N N N 20.176 18.472 21.068 -2.507 -0.245 -1.377 HD2 CPI 12 CPI HD3 H32 H 0 1 N N N N N N 19.695 16.816 21.433 -3.607 0.046 -0.008 HD3 CPI 13 CPI HG2 H41 H 0 1 N N N N N N 19.378 18.184 18.801 -2.336 2.102 -0.638 HG2 CPI 14 CPI HG3 H42 H 0 1 N N N N N N 20.737 17.065 19.263 -1.958 1.567 1.019 HG3 CPI 15 CPI HB2 H51 H 0 1 N N N N N N 19.044 16.072 17.837 -0.299 0.995 -1.480 HB2 CPI 16 CPI HB3 H52 H 0 1 N N N N N N 19.249 15.262 19.441 0.120 2.139 -0.182 HB3 CPI 17 CPI HA H6 H 0 1 N N N Y N N 16.854 15.362 19.037 0.169 0.280 1.450 HA CPI 18 CPI OXT OXT O 0 1 N Y N Y N Y 17.001 17.300 16.943 2.609 0.767 0.531 OXT CPI 19 CPI HXT HXT H 0 1 N Y N Y N Y 16.501 17.969 16.491 3.529 0.645 0.257 HXT 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 N CE SING N N 1 CPI N CA SING N N 2 CPI N H SING N N 3 CPI CE CD SING N N 4 CPI CE HE2 SING N N 5 CPI CE HE3 SING N N 6 CPI CD CG SING N N 7 CPI CD HD2 SING N N 8 CPI CD HD3 SING N N 9 CPI CG CB SING N N 10 CPI CG HG2 SING N N 11 CPI CG HG3 SING N N 12 CPI CB CA SING N N 13 CPI CB HB2 SING N N 14 CPI CB HB3 SING N N 15 CPI CA C SING N N 16 CPI CA HA SING N N 17 CPI C O DOUB N N 18 CPI C OXT SING N N 19 CPI OXT HXT 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 12.01 "O=C(O)C1NCCCC1" CPI SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H]1CCCCN1" CPI SMILES CACTVS 3.370 "OC(=O)[CH]1CCCCN1" CPI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCN[C@H](C1)C(=O)O" CPI SMILES "OpenEye OEToolkits" 1.7.0 "C1CCNC(C1)C(=O)O" CPI InChI InChI 1.03 "InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1" CPI InChIKey InChI 1.03 HXEACLLIILLPRG-RXMQYKEDSA-N # 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 12.01 "(2R)-piperidine-2-carboxylic acid" CPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-piperidine-2-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 CPI "Create component" 1999-07-08 RCSB CPI "Other modification" 2011-01-06 RCSB CPI "Modify descriptor" 2011-06-04 RCSB CPI "Modify backbone" 2023-11-03 PDBE #