data_API
# 
_chem_comp.id                                    API 
_chem_comp.name                                  "2,6-DIAMINOPIMELIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        190.197 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     API 
_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        2DAP 
_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 
API C1   C1   C 0 1 N N N -18.775 53.345 11.610 -0.343 -0.131 3.739  C1   API 1  
API C2   C2   C 0 1 N N S -18.550 51.842 11.972 0.239  0.511  2.507  C2   API 2  
API C3   C3   C 0 1 N N N -17.378 51.807 12.955 -0.357 -0.143 1.259  C3   API 3  
API C4   C4   C 0 1 N N N -16.911 50.796 13.800 0.234  0.509  0.008  C4   API 4  
API C5   C5   C 0 1 N N N -15.893 50.989 14.763 -0.362 -0.144 -1.239 C5   API 5  
API C6   C6   C 0 1 N N R -14.434 50.921 14.610 0.229  0.507  -2.489 C6   API 6  
API C7   C7   C 0 1 N N N -13.979 52.098 13.839 -0.358 -0.136 -3.718 C7   API 7  
API O1   O1   O 0 1 N N N -18.650 54.295 12.271 0.197  -1.093 4.231  O1   API 8  
API O2   O2   O 0 1 N N N -19.098 53.467 10.459 -1.462 0.364  4.289  O2   API 9  
API O3   O3   O 0 1 N N N -13.556 52.079 12.777 0.179  -1.099 -4.212 O3   API 10 
API O4   O4   O 0 1 N N N -14.096 53.163 14.385 -1.480 0.358  -4.264 O4   API 11 
API N2   N2   N 0 1 N N N -18.248 51.116 10.708 1.697  0.331  2.504  N2   API 12 
API N6   N6   N 0 1 N N N -14.192 49.753 13.787 1.687  0.328  -2.492 N6   API 13 
API H2   H2   H 0 1 N Y N -19.436 51.356 12.443 0.004  1.575  2.506  H2   API 14 
API H31  1H3  H 0 1 N N N -16.490 52.096 12.345 -0.122 -1.207 1.259  H31  API 15 
API H32  2H3  H 0 1 N N N -17.548 52.679 13.627 -1.439 -0.009 1.261  H32  API 16 
API H41  1H4  H 0 1 N N N -17.795 50.378 14.334 -0.000 1.573  0.008  H41  API 17 
API H42  2H4  H 0 1 N N N -16.595 49.944 13.152 1.316  0.376  0.006  H42  API 18 
API H51  1H5  H 0 1 N N N -16.094 51.993 15.203 -0.127 -1.209 -1.238 H51  API 19 
API H52  2H5  H 0 1 N N N -16.133 50.279 15.588 -1.444 -0.011 -1.236 H52  API 20 
API H6   H6   H 0 1 N N N -13.914 50.884 15.596 -0.005 1.572  -2.490 H6   API 21 
API HO2  HO2  H 0 1 N N N -19.234 54.381 10.238 -1.837 -0.048 5.079  HO2  API 22 
API HO4  HO4  H 0 1 N N N -13.803 53.919 13.889 -1.857 -0.054 -5.053 HO4  API 23 
API HN21 1HN2 H 0 0 N N N -18.101 50.134 10.944 1.867  -0.663 2.504  HN21 API 24 
API HN22 2HN2 H 0 0 N N N -17.466 51.522 10.193 2.031  0.682  1.618  HN22 API 25 
API HN61 1HN6 H 0 0 N N N -13.178 49.705 13.680 1.856  -0.666 -2.492 HN61 API 26 
API HN62 2HN6 H 0 0 N N N -14.699 49.760 12.902 2.020  0.678  -3.378 HN62 API 27 
# 
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 
API C1 C2   SING N N 1  
API C1 O1   DOUB N N 2  
API C1 O2   SING N N 3  
API C2 C3   SING N N 4  
API C2 N2   SING N N 5  
API C2 H2   SING N N 6  
API C3 C4   SING N N 7  
API C3 H31  SING N N 8  
API C3 H32  SING N N 9  
API C4 C5   SING N N 10 
API C4 H41  SING N N 11 
API C4 H42  SING N N 12 
API C5 C6   SING N N 13 
API C5 H51  SING N N 14 
API C5 H52  SING N N 15 
API C6 C7   SING N N 16 
API C6 N6   SING N N 17 
API C6 H6   SING N N 18 
API C7 O3   DOUB N N 19 
API C7 O4   SING N N 20 
API O2 HO2  SING N N 21 
API O4 HO4  SING N N 22 
API N2 HN21 SING N N 23 
API N2 HN22 SING N N 24 
API N6 HN61 SING N N 25 
API N6 HN62 SING N N 26 
# 
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 
API SMILES           ACDLabs              10.04 "O=C(O)C(N)CCCC(N)C(=O)O"                                                                              
API InChI            InChI                1.02b "InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/f/h10,12H" 
API InChIKey         InChI                1.02b GMKMEZVLHJARHF-RJVLUCLGDD                                                                              
API SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O"                                                                    
API SMILES           CACTVS               3.341 "N[CH](CCC[CH](N)C(O)=O)C(O)=O"                                                                        
API SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)C[C@H](C(=O)O)N"                                                                   
API SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)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 
API "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,6S)-2,6-diaminoheptanedioic acid" 
API "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,6R)-2,6-diaminoheptanedioic acid" 
# 
