data_26P
# 
_chem_comp.id                                    26P 
_chem_comp.name                                  "2-AMINO-6-OXOPIMELIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O5" 
_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                        189.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     26P 
_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        3TDT 
_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 
26P C1   C1   C 0 1 N N N 14.624 3.698 1.268  -0.292 0.054  3.766  C1   26P 1  
26P O11  O11  O 0 1 N N N 14.720 2.658 0.628  -0.265 -1.033 4.292  O11  26P 2  
26P O12  O12  O 0 1 N N N 15.586 4.186 2.016  -1.009 1.047  4.314  O12  26P 3  
26P C2   C2   C 0 1 N N S 13.332 4.484 1.201  0.479  0.294  2.494  C2   26P 4  
26P N2   N2   N 0 1 N N N 12.989 4.916 2.553  1.666  -0.570 2.471  N2   26P 5  
26P C3   C3   C 0 1 N N N 13.577 5.692 0.309  -0.408 -0.027 1.290  C3   26P 6  
26P C4   C4   C 0 1 N N N 13.821 5.242 -1.109 0.374  0.216  -0.000 C4   26P 7  
26P C5   C5   C 0 1 N N N 13.998 6.415 -2.033 -0.513 -0.104 -1.204 C5   26P 8  
26P C6   C6   C 0 1 N N N 14.299 5.984 -3.437 0.258  0.135  -2.476 C6   26P 9  
26P O6   O6   O 0 1 N N N 14.497 4.808 -3.737 1.400  0.524  -2.425 O6   26P 10 
26P C7   C7   C 0 1 N N N 14.396 7.002 -4.542 -0.388 -0.105 -3.797 C7   26P 11 
26P O71  O71  O 0 1 N N N 14.285 6.593 -5.692 -1.535 -0.495 -3.848 O71  26P 12 
26P O72  O72  O 0 1 N N N 14.562 8.256 -4.229 0.300  0.108  -4.933 O72  26P 13 
26P HOC  HOC  H 0 1 N N N 15.511 4.992 2.512  -1.504 0.893  5.130  HOC  26P 14 
26P H2   H2   H 0 1 N N N 12.495 3.872 0.789  0.788  1.338  2.448  H2   26P 15 
26P HN21 1HN2 H 0 0 N N N 12.118 5.445 2.507  1.333  -1.521 2.514  HN21 26P 16 
26P HN22 2HN2 H 0 0 N N N 13.742 5.436 3.002  2.092  -0.453 1.564  HN22 26P 17 
26P H31  1H3  H 0 1 N N N 12.749 6.436 0.375  -0.718 -1.071 1.335  H31  26P 18 
26P H32  2H3  H 0 1 N N N 14.403 6.334 0.692  -1.290 0.614  1.307  H32  26P 19 
26P H41  1H4  H 0 1 N N N 14.683 4.538 -1.171 0.684  1.261  -0.046 H41  26P 20 
26P H42  2H4  H 0 1 N N N 13.015 4.558 -1.465 1.255  -0.424 -0.018 H42  26P 21 
26P H51  1H5  H 0 1 N N N 13.114 7.093 -1.998 -0.823 -1.148 -1.159 H51  26P 22 
26P H52  2H5  H 0 1 N N N 14.774 7.117 -1.650 -1.394 0.536  -1.187 H52  26P 23 
26P HO   HO   H 0 1 N N N 14.623 8.898 -4.926 -0.119 -0.047 -5.790 HO   26P 24 
# 
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 
26P C1  O11  DOUB N N 1  
26P C1  O12  SING N N 2  
26P C1  C2   SING N N 3  
26P O12 HOC  SING N N 4  
26P C2  N2   SING N N 5  
26P C2  C3   SING N N 6  
26P C2  H2   SING N N 7  
26P N2  HN21 SING N N 8  
26P N2  HN22 SING N N 9  
26P C3  C4   SING N N 10 
26P C3  H31  SING N N 11 
26P C3  H32  SING N N 12 
26P C4  C5   SING N N 13 
26P C4  H41  SING N N 14 
26P C4  H42  SING N N 15 
26P C5  C6   SING N N 16 
26P C5  H51  SING N N 17 
26P C5  H52  SING N N 18 
26P C6  O6   DOUB N N 19 
26P C6  C7   SING N N 20 
26P C7  O71  DOUB N N 21 
26P C7  O72  SING N N 22 
26P O72 HO   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 
26P SMILES           ACDLabs              10.04 O=C(O)C(=O)CCCC(N)C(=O)O                                                                           
26P InChI            InChI                1.02b InChI=1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1/f/h10,12H 
26P InChIKey         InChI                1.02b UKCSFKLWNHUBDY-OKQVBZQWDX                                                                          
26P SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCC(=O)C(O)=O)C(O)=O                                                                      
26P SMILES           CACTVS               3.341 N[CH](CCCC(=O)C(O)=O)C(O)=O                                                                        
26P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@H](C(=O)O)N)CC(=O)C(=O)O                                                                    
26P SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(C(=O)O)N)CC(=O)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 
26P "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-6-oxoheptanedioic acid"  
26P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-oxo-heptanedioic acid" 
# 
