data_MCP
# 
_chem_comp.id                                    MCP 
_chem_comp.name                                  2-CARBOXY-4-METHYLPIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 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                        143.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MCP 
_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        1ETR 
_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 
MCP N   N   N 0 1 N N N -34.996 -28.755 43.034 -1.376 -0.304 0.033  N   MCP 1  
MCP C1  C1  C 0 1 N N R -33.778 -29.096 42.305 0.017  -0.252 -0.418 C1  MCP 2  
MCP C2  C2  C 0 1 N N N -32.583 -28.308 42.954 0.751  0.890  0.291  C2  MCP 3  
MCP C3  C3  C 0 1 N N R -32.706 -26.840 43.166 0.741  0.631  1.800  C3  MCP 4  
MCP C4  C4  C 0 1 N N N -33.965 -26.726 44.015 -0.706 0.452  2.267  C4  MCP 5  
MCP C5  C5  C 0 1 N N N -35.179 -27.313 43.272 -1.362 -0.666 1.455  C5  MCP 6  
MCP C6  C6  C 0 1 N N N -33.876 -28.893 40.781 0.053  -0.020 -1.906 C6  MCP 7  
MCP O1  O1  O 0 1 N N N -32.819 -28.815 40.151 -0.830 0.603  -2.442 O1  MCP 8  
MCP O2  O2  O 0 1 N N N -34.978 -28.886 40.212 1.068  -0.508 -2.637 O2  MCP 9  
MCP C7  C7  C 0 1 N N N -31.451 -26.308 43.847 1.539  -0.637 2.108  C7  MCP 10 
MCP HN  HN  H 0 1 N N N -35.039 -29.269 43.913 -1.812 -1.071 -0.456 HN  MCP 11 
MCP H1  H1  H 0 1 N N N -33.603 -30.193 42.402 0.509  -1.197 -0.186 H1  MCP 12 
MCP H21 1H2 H 0 1 N N N -32.325 -28.788 43.926 0.247  1.833  0.080  H21 MCP 13 
MCP H22 2H2 H 0 1 N N N -31.660 -28.506 42.360 1.780  0.939  -0.065 H22 MCP 14 
MCP H3  H3  H 0 1 N N N -32.791 -26.232 42.234 1.190  1.478  2.319  H3  MCP 15 
MCP H41 1H4 H 0 1 N N N -33.829 -27.192 45.018 -0.718 0.190  3.325  H41 MCP 16 
MCP H42 2H4 H 0 1 N N N -34.149 -25.675 44.341 -1.255 1.382  2.115  H42 MCP 17 
MCP H51 1H5 H 0 1 N N N -35.391 -26.761 42.326 -0.797 -1.589 1.588  H51 MCP 18 
MCP H52 2H5 H 0 1 N N N -36.133 -27.100 43.807 -2.384 -0.814 1.802  H52 MCP 19 
MCP HO2 HO2 H 0 1 N N N -35.038 -28.760 39.272 1.091  -0.360 -3.592 HO2 MCP 20 
MCP H71 1H7 H 0 1 N N N -31.543 -25.208 44.005 1.527  -0.822 3.182  H71 MCP 21 
MCP H72 2H7 H 0 1 N N N -31.226 -26.850 44.794 1.089  -1.483 1.588  H72 MCP 22 
MCP H73 3H7 H 0 1 N N N -30.525 -26.573 43.285 2.568  -0.510 1.772  H73 MCP 23 
# 
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 
MCP N  C1  SING N N 1  
MCP N  C5  SING N N 2  
MCP N  HN  SING N N 3  
MCP C1 C2  SING N N 4  
MCP C1 C6  SING N N 5  
MCP C1 H1  SING N N 6  
MCP C2 C3  SING N N 7  
MCP C2 H21 SING N N 8  
MCP C2 H22 SING N N 9  
MCP C3 C4  SING N N 10 
MCP C3 C7  SING N N 11 
MCP C3 H3  SING N N 12 
MCP C4 C5  SING N N 13 
MCP C4 H41 SING N N 14 
MCP C4 H42 SING N N 15 
MCP C5 H51 SING N N 16 
MCP C5 H52 SING N N 17 
MCP C6 O1  DOUB N N 18 
MCP C6 O2  SING N N 19 
MCP O2 HO2 SING N N 20 
MCP C7 H71 SING N N 21 
MCP C7 H72 SING N N 22 
MCP C7 H73 SING N N 23 
# 
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 
MCP SMILES           ACDLabs              10.04 O=C(O)C1NCCC(C)C1                                                                      
MCP InChI            InChI                1.02b InChI=1/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1/f/h9H 
MCP InChIKey         InChI                1.02b UQHCHLWYGMSPJC-GILCOUOUDQ                                                              
MCP SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CCN[C@H](C1)C(O)=O                                                             
MCP SMILES           CACTVS               3.341 C[CH]1CCN[CH](C1)C(O)=O                                                                
MCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CCN[C@H](C1)C(=O)O                                                             
MCP SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCNC(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 
MCP "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,4R)-4-methylpiperidine-2-carboxylic acid" 
MCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4R)-4-methylpiperidine-2-carboxylic acid" 
# 
