data_MRM
# 
_chem_comp.id                                    MRM 
_chem_comp.name                                  "4-AMINOPIPERIDINE-1-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-15 
_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                        144.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MRM 
_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        1E81 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
MRM NB   NB   N 0 1 N N N 30.488 -7.349 -9.357 0.030  0.489  3.406  NB   MRM 1  
MRM CM1  CM1  C 0 1 N N N 31.434 -6.977 -8.296 -0.000 -0.218 2.119  CM1  MRM 2  
MRM CM2  CM2  C 0 1 N N N 32.319 -8.185 -7.942 -1.254 0.190  1.343  CM2  MRM 3  
MRM CM5  CM5  C 0 1 N N N 30.652 -6.446 -7.078 1.244  0.143  1.307  CM5  MRM 4  
MRM CM3  CM3  C 0 1 N N N 32.127 -8.561 -6.462 -1.302 -0.574 0.017  CM3  MRM 5  
MRM NM   NM   N 0 1 N N N 32.351 -7.413 -5.597 -0.044 -0.346 -0.705 NM   MRM 6  
MRM CM4  CM4  C 0 1 N N N 31.655 -6.174 -5.942 1.225  -0.622 -0.019 CM4  MRM 7  
MRM C    C    C 0 1 N N N 33.290 -7.593 -4.476 -0.053 0.106  -1.975 C    MRM 8  
MRM O    O    O 0 1 N N N 33.821 -8.693 -4.273 -1.110 0.329  -2.532 O    MRM 9  
MRM OXT  OXT  O 0 1 N Y N 33.541 -6.546 -3.688 1.106  0.310  -2.625 OXT  MRM 10 
MRM HNB1 1HNB H 0 0 N N N 29.901 -6.548 -9.591 0.869  0.190  3.881  HNB1 MRM 11 
MRM HNB2 2HNB H 0 0 N N N 29.935 -8.169 -9.108 0.150  1.468  3.195  HNB2 MRM 12 
MRM HM1  HM1  H 0 1 N N N 32.110 -6.162 -8.645 -0.018 -1.293 2.296  HM1  MRM 13 
MRM HM21 1HM2 H 0 0 N N N 32.136 -9.050 -8.620 -2.140 -0.046 1.932  HM21 MRM 14 
MRM HM22 2HM2 H 0 0 N N N 33.390 -8.006 -8.192 -1.225 1.262  1.144  HM22 MRM 15 
MRM HM51 1HM5 H 0 0 N N N 30.028 -5.554 -7.323 1.250  1.215  1.108  HM51 MRM 16 
MRM HM52 2HM5 H 0 0 N N N 29.825 -7.127 -6.767 2.137  -0.126 1.870  HM52 MRM 17 
MRM HM31 1HM3 H 0 0 N N N 31.128 -9.022 -6.281 -1.422 -1.639 0.214  HM31 MRM 18 
MRM HM32 2HM3 H 0 0 N N N 32.768 -9.425 -6.171 -2.138 -0.215 -0.582 HM32 MRM 19 
MRM HM41 1HM4 H 0 0 N N N 32.362 -5.349 -6.193 1.311  -1.691 0.175  HM41 MRM 20 
MRM HM42 2HM4 H 0 0 N N N 31.169 -5.703 -5.055 2.056  -0.294 -0.642 HM42 MRM 21 
MRM HXT  HXT  H 0 1 N N N 34.146 -6.662 -2.965 1.099  0.635  -3.536 HXT  MRM 22 
# 
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 
MRM NB  CM1  SING N N 1  
MRM NB  HNB1 SING N N 2  
MRM NB  HNB2 SING N N 3  
MRM CM1 CM2  SING N N 4  
MRM CM1 CM5  SING N N 5  
MRM CM1 HM1  SING N N 6  
MRM CM2 CM3  SING N N 7  
MRM CM2 HM21 SING N N 8  
MRM CM2 HM22 SING N N 9  
MRM CM5 CM4  SING N N 10 
MRM CM5 HM51 SING N N 11 
MRM CM5 HM52 SING N N 12 
MRM CM3 NM   SING N N 13 
MRM CM3 HM31 SING N N 14 
MRM CM3 HM32 SING N N 15 
MRM NM  CM4  SING N N 16 
MRM NM  C    SING N N 17 
MRM CM4 HM41 SING N N 18 
MRM CM4 HM42 SING N N 19 
MRM C   O    DOUB N N 20 
MRM C   OXT  SING N N 21 
MRM OXT HXT  SING N N 22 
# 
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 
MRM SMILES           ACDLabs              10.04 O=C(O)N1CCC(N)CC1                                                    
MRM InChI            InChI                1.02b InChI=1/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)/f/h9H 
MRM InChIKey         InChI                1.02b NQNQKLBWDARKDG-BGGKNDAXCI                                            
MRM SMILES_CANONICAL CACTVS               3.341 NC1CCN(CC1)C(O)=O                                                    
MRM SMILES           CACTVS               3.341 NC1CCN(CC1)C(O)=O                                                    
MRM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CN(CCC1N)C(=O)O                                                    
MRM SMILES           "OpenEye OEToolkits" 1.5.0 C1CN(CCC1N)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 
MRM "SYSTEMATIC NAME" ACDLabs              10.04 "4-aminopiperidine-1-carboxylic acid" 
MRM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-aminopiperidine-1-carboxylic acid" 
# 
