data_MN1 # _chem_comp.id MN1 _chem_comp.name 4-CARBOXYPIPERIDINE _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 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 ? _chem_comp.three_letter_code MN1 _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 ? _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 MN1 N N1 N 0 1 N N N Y Y N 63.967 -3.475 2.800 0.017 0.426 -2.496 N1 MN1 1 MN1 C2 C2 C 0 1 N N N Y N N 64.199 -2.765 1.504 -1.075 -0.383 -1.948 C2 MN1 2 MN1 C3 C3 C 0 1 N N N Y N N 63.980 -1.268 1.730 -1.252 -0.076 -0.459 C3 MN1 3 MN1 C4 C4 C 0 1 N N N Y N N 64.895 -0.801 2.866 0.036 -0.439 0.285 C4 MN1 4 MN1 C C C 0 1 N N N Y N Y 64.770 0.716 3.041 -0.087 -0.036 1.732 C MN1 5 MN1 O O1 O 0 1 N N N Y N Y 64.024 1.182 3.879 -1.101 0.486 2.129 O1 MN1 6 MN1 OXT O2 O 0 1 N Y N Y N Y 65.513 1.440 2.241 0.929 -0.259 2.579 O2 MN1 7 MN1 C5 C5 C 0 1 N N N N N N 64.466 -1.500 4.158 1.209 0.308 -0.357 C5 MN1 8 MN1 C6 C6 C 0 1 N N N N N N 64.700 -3.004 4.006 1.256 -0.018 -1.850 C6 MN1 9 MN1 H HN1 H 0 1 N Y N Y Y N 64.146 -4.470 2.669 0.095 0.185 -3.472 HN1 MN1 10 MN1 H21 H21 H 0 1 N N N Y N N 65.221 -2.933 1.195 -0.841 -1.440 -2.075 H21 MN1 11 MN1 H22 H22 H 0 1 N N N Y N N 63.524 -3.124 0.747 -1.999 -0.151 -2.478 H22 MN1 12 MN1 H31 H31 H 0 1 N N N Y N N 64.207 -0.723 0.826 -2.080 -0.664 -0.062 H31 MN1 13 MN1 H32 H32 H 0 1 N N N Y N N 62.954 -1.094 2.020 -1.461 0.984 -0.329 H32 MN1 14 MN1 H4 H4 H 0 1 N N N Y N N 65.919 -1.061 2.637 0.206 -1.514 0.218 H4 MN1 15 MN1 HXT HO2 H 0 1 N Y N Y N Y 65.435 2.380 2.349 0.850 -0.001 3.508 HO2 MN1 16 MN1 H51 H51 H 0 1 N N N N N N 65.040 -1.118 4.987 1.073 1.381 -0.223 H51 MN1 17 MN1 H52 H52 H 0 1 N N N N N N 63.413 -1.317 4.319 2.141 -0.003 0.114 H52 MN1 18 MN1 H61 H61 H 0 1 N N N N N N 65.755 -3.191 3.865 1.367 -1.094 -1.982 H61 MN1 19 MN1 H62 H62 H 0 1 N N N N N N 64.343 -3.527 4.880 2.105 0.491 -2.306 H62 MN1 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 MN1 N C2 SING N N 1 MN1 N C6 SING N N 2 MN1 N H SING N N 3 MN1 C2 C3 SING N N 4 MN1 C2 H21 SING N N 5 MN1 C2 H22 SING N N 6 MN1 C3 C4 SING N N 7 MN1 C3 H31 SING N N 8 MN1 C3 H32 SING N N 9 MN1 C4 C SING N N 10 MN1 C4 C5 SING N N 11 MN1 C4 H4 SING N N 12 MN1 C O DOUB N N 13 MN1 C OXT SING N N 14 MN1 OXT HXT SING N N 15 MN1 C5 C6 SING N N 16 MN1 C5 H51 SING N N 17 MN1 C5 H52 SING N N 18 MN1 C6 H61 SING N N 19 MN1 C6 H62 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 MN1 SMILES ACDLabs 10.04 "O=C(O)C1CCNCC1" MN1 SMILES_CANONICAL CACTVS 3.341 "OC(=O)C1CCNCC1" MN1 SMILES CACTVS 3.341 "OC(=O)C1CCNCC1" MN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CNCCC1C(=O)O" MN1 SMILES "OpenEye OEToolkits" 1.5.0 "C1CNCCC1C(=O)O" MN1 InChI InChI 1.03 "InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)" MN1 InChIKey InChI 1.03 SRJOCJYGOFTFLH-UHFFFAOYSA-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 MN1 "SYSTEMATIC NAME" ACDLabs 10.04 "piperidine-4-carboxylic acid" MN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "piperidine-4-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 MN1 "Create component" 1999-07-08 RCSB MN1 "Modify descriptor" 2011-06-04 RCSB MN1 "Modify backbone" 2023-11-03 PDBE #