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                    2008-10-14 
_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.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 N1  N1  N 0 1 N N 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 64.199 -2.765 1.504 -1.075 -0.383 -1.948 C2  MN1 2  
MN1 C3  C3  C 0 1 N 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 64.895 -0.801 2.866 0.036  -0.439 0.285  C4  MN1 4  
MN1 C   C   C 0 1 N N N 64.770 0.716  3.041 -0.087 -0.036 1.732  C   MN1 5  
MN1 O1  O1  O 0 1 N N N 64.024 1.182  3.879 -1.101 0.486  2.129  O1  MN1 6  
MN1 O2  O2  O 0 1 N Y N 65.513 1.440  2.241 0.929  -0.259 2.579  O2  MN1 7  
MN1 C5  C5  C 0 1 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 64.700 -3.004 4.006 1.256  -0.018 -1.850 C6  MN1 9  
MN1 HN1 HN1 H 0 1 N N N 64.146 -4.470 2.669 0.095  0.185  -3.472 HN1 MN1 10 
MN1 H21 1H2 H 0 1 N N N 65.221 -2.933 1.195 -0.841 -1.440 -2.075 H21 MN1 11 
MN1 H22 2H2 H 0 1 N N N 63.524 -3.124 0.747 -1.999 -0.151 -2.478 H22 MN1 12 
MN1 H31 1H3 H 0 1 N N N 64.207 -0.723 0.826 -2.080 -0.664 -0.062 H31 MN1 13 
MN1 H32 2H3 H 0 1 N 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 65.919 -1.061 2.637 0.206  -1.514 0.218  H4  MN1 15 
MN1 HO2 HO2 H 0 1 N N N 65.435 2.380  2.349 0.850  -0.001 3.508  HO2 MN1 16 
MN1 H51 1H5 H 0 1 N N N 65.040 -1.118 4.987 1.073  1.381  -0.223 H51 MN1 17 
MN1 H52 2H5 H 0 1 N N N 63.413 -1.317 4.319 2.141  -0.003 0.114  H52 MN1 18 
MN1 H61 1H6 H 0 1 N N N 65.755 -3.191 3.865 1.367  -1.094 -1.982 H61 MN1 19 
MN1 H62 2H6 H 0 1 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 N1 C2  SING N N 1  
MN1 N1 C6  SING N N 2  
MN1 N1 HN1 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  O1  DOUB N N 13 
MN1 C  O2  SING N N 14 
MN1 O2 HO2 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 InChI            InChI                1.02b InChI=1/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)/f/h8H 
MN1 InChIKey         InChI                1.02b SRJOCJYGOFTFLH-FZOZFQFYCI                                       
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                                                  
# 
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" 
# 
