data_NPI
# 
_chem_comp.id                                    NPI 
_chem_comp.name                                  "2-AMINOPIMELIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N O4" 
_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                        175.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPI 
_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        2TDT 
_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 
NPI C2   C2   C 0 1 N N S 13.244 4.614 1.262  0.471  0.402  2.306  C2   NPI 1  
NPI C3   C3   C 0 1 N N N 13.418 5.754 0.304  -0.279 -0.027 1.044  C3   NPI 2  
NPI C4   C4   C 0 1 N N N 13.904 5.216 -1.008 0.522  0.384  -0.191 C4   NPI 3  
NPI C5   C5   C 0 1 N N N 13.994 6.334 -2.069 -0.228 -0.046 -1.453 C5   NPI 4  
NPI C6   C6   C 0 1 N N N 14.395 5.872 -3.454 0.573  0.365  -2.689 C6   NPI 5  
NPI C1   C1   C 0 1 N N N 14.543 3.802 1.276  -0.318 -0.003 3.524  C1   NPI 6  
NPI O11  O11  O 0 1 N N N 14.669 2.771 0.602  -0.137 -1.085 4.029  O11  NPI 7  
NPI O12  O12  O 0 1 N N N 15.515 4.245 2.034  -1.223 0.838  4.047  O12  NPI 8  
NPI N2   N2   N 0 1 N N N 12.917 5.107 2.602  1.788  -0.248 2.338  N2   NPI 9  
NPI C7   C7   C 0 1 N N N 14.398 6.925 -4.581 -0.166 -0.057 -3.931 C7   NPI 10 
NPI O71  O71  O 0 1 N N N 14.232 6.630 -5.774 -1.226 -0.630 -3.838 O71  NPI 11 
NPI O72  O72  O 0 1 N N N 14.613 8.205 -4.415 0.352  0.200  -5.142 O72  NPI 12 
NPI H2   H2   H 0 1 N N N 12.397 3.965 0.936  0.601  1.484  2.301  H2   NPI 13 
NPI H31  1H3  H 0 1 N N N 12.491 6.364 0.196  -0.409 -1.109 1.050  H31  NPI 14 
NPI H32  2H3  H 0 1 N N N 14.083 6.552 0.709  -1.256 0.455  1.021  H32  NPI 15 
NPI H41  1H4  H 0 1 N N N 14.873 4.676 -0.896 0.652  1.466  -0.196 H41  NPI 16 
NPI H42  2H4  H 0 1 N N N 13.275 4.365 -1.360 1.499  -0.098 -0.167 H42  NPI 17 
NPI H51  1H5  H 0 1 N N N 13.033 6.899 -2.114 -0.358 -1.128 -1.447 H51  NPI 18 
NPI H52  2H5  H 0 1 N N N 14.678 7.141 -1.719 -1.205 0.436  -1.476 H52  NPI 19 
NPI H61  1H6  H 0 1 N N N 15.395 5.381 -3.404 0.702  1.447  -2.694 H61  NPI 20 
NPI H62  2H6  H 0 1 N N N 13.754 5.010 -3.755 1.550  -0.117 -2.665 H62  NPI 21 
NPI HOC  HOC  H 0 1 N N N 16.320 3.741 2.042  -1.730 0.578  4.829  HOC  NPI 22 
NPI HN21 1HN2 H 0 0 N N N 12.798 4.331 3.253  1.620  -1.243 2.342  HN21 NPI 23 
NPI HN22 2HN2 H 0 0 N N N 12.100 5.718 2.590  2.238  -0.033 1.461  HN22 NPI 24 
NPI HO   HO   H 0 1 N N N 14.614 8.853 -5.109 -0.122 -0.071 -5.940 HO   NPI 25 
# 
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 
NPI C2  C3   SING N N 1  
NPI C2  C1   SING N N 2  
NPI C2  N2   SING N N 3  
NPI C2  H2   SING N N 4  
NPI C3  C4   SING N N 5  
NPI C3  H31  SING N N 6  
NPI C3  H32  SING N N 7  
NPI C4  C5   SING N N 8  
NPI C4  H41  SING N N 9  
NPI C4  H42  SING N N 10 
NPI C5  C6   SING N N 11 
NPI C5  H51  SING N N 12 
NPI C5  H52  SING N N 13 
NPI C6  C7   SING N N 14 
NPI C6  H61  SING N N 15 
NPI C6  H62  SING N N 16 
NPI C1  O11  DOUB N N 17 
NPI C1  O12  SING N N 18 
NPI O12 HOC  SING N N 19 
NPI N2  HN21 SING N N 20 
NPI N2  HN22 SING N N 21 
NPI C7  O71  DOUB N N 22 
NPI C7  O72  SING N N 23 
NPI O72 HO   SING N N 24 
# 
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 
NPI SMILES           ACDLabs              10.04 O=C(O)CCCCC(N)C(=O)O                                                                          
NPI InChI            InChI                1.02b InChI=1/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1/f/h9,11H 
NPI InChIKey         InChI                1.02b JUQLUIFNNFIIKC-RXAMRCBKDY                                                                     
NPI SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCCC(O)=O)C(O)=O                                                                     
NPI SMILES           CACTVS               3.341 N[CH](CCCCC(O)=O)C(O)=O                                                                       
NPI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCC(=O)O)C[C@@H](C(=O)O)N                                                                   
NPI SMILES           "OpenEye OEToolkits" 1.5.0 C(CCC(=O)O)CC(C(=O)O)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 
NPI "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-aminoheptanedioic acid" 
NPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminoheptanedioic acid" 
# 
