data_EKN
# 
_chem_comp.id                                    EKN 
_chem_comp.name                                  "(2~{S})-2-(2-azanylethylamino)butanedioic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-26 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        176.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EKN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6G3I 
_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 
EKN OD1 O1  O 0 1 N N N -18.227 -24.105 -11.352 1.265  -1.946 0.617  OD1 EKN 1  
EKN CG  C1  C 0 1 N N N -17.733 -24.049 -10.145 2.091  -1.289 0.028  CG  EKN 2  
EKN OD2 O2  O 0 1 N N N -18.412 -23.831 -9.116  3.250  -1.851 -0.350 OD2 EKN 3  
EKN CB  C2  C 0 1 N N N -16.297 -24.249 -9.906  1.817  0.159  -0.287 CB  EKN 4  
EKN CA  C3  C 0 1 N N S -15.876 -24.112 -8.462  0.434  0.543  0.243  CA  EKN 5  
EKN C   C4  C 0 1 N N N -14.538 -24.752 -8.195  0.210  2.019  0.038  C   EKN 6  
EKN OXT O3  O 0 1 N N N -14.599 -25.705 -7.413  1.036  2.909  0.610  OXT EKN 7  
EKN O   O4  O 0 1 N N N -13.524 -24.307 -8.728  -0.713 2.401  -0.641 O   EKN 8  
EKN N   N1  N 0 1 N N N -15.873 -22.616 -8.097  -0.596 -0.214 -0.480 N   EKN 9  
EKN CAG C5  C 0 1 N N N -15.427 -22.329 -6.658  -1.814 -0.351 0.329  CAG EKN 10 
EKN CAF C6  C 0 1 N N N -16.552 -21.963 -5.696  -2.862 -1.143 -0.456 CAF EKN 11 
EKN NAA N2  N 0 1 N N N -16.880 -23.167 -4.791  -4.080 -1.280 0.353  NAA EKN 12 
EKN H1  H1  H 0 1 N N N -19.324 -23.716 -9.356  3.379  -2.783 -0.129 H1  EKN 13 
EKN H2  H2  H 0 1 N N N -16.030 -25.260 -10.247 2.574  0.783  0.186  H2  EKN 14 
EKN H3  H3  H 0 1 N N N -15.744 -23.504 -10.497 1.846  0.307  -1.367 H3  EKN 15 
EKN H4  H4  H 0 1 N N N -16.629 -24.611 -7.835  0.376  0.311  1.307  H4  EKN 16 
EKN H5  H5  H 0 1 N N N -13.728 -26.058 -7.275  0.852  3.845  0.449  H5  EKN 17 
EKN H6  H6  H 0 1 N N N -15.252 -22.141 -8.720  -0.799 0.213  -1.371 H6  EKN 18 
EKN H8  H8  H 0 1 N N N -14.925 -23.228 -6.270  -1.579 -0.877 1.254  H8  EKN 19 
EKN H9  H9  H 0 1 N N N -14.713 -21.493 -6.682  -2.208 0.638  0.563  H9  EKN 20 
EKN H10 H10 H 0 1 N N N -16.237 -21.113 -5.073  -3.097 -0.617 -1.382 H10 EKN 21 
EKN H11 H11 H 0 1 N N N -17.447 -21.684 -6.271  -2.468 -2.132 -0.691 H11 EKN 22 
EKN H12 H12 H 0 1 N N N -17.618 -22.921 -4.163  -4.428 -0.377 0.637  H12 EKN 23 
EKN H13 H13 H 0 1 N N N -17.167 -23.940 -5.356  -4.788 -1.800 -0.144 H13 EKN 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 
EKN OD1 CG  DOUB N N 1  
EKN CG  CB  SING N N 2  
EKN CG  OD2 SING N N 3  
EKN CB  CA  SING N N 4  
EKN O   C   DOUB N N 5  
EKN CA  C   SING N N 6  
EKN CA  N   SING N N 7  
EKN C   OXT SING N N 8  
EKN N   CAG SING N N 9  
EKN CAG CAF SING N N 10 
EKN CAF NAA SING N N 11 
EKN OD2 H1  SING N N 12 
EKN CB  H2  SING N N 13 
EKN CB  H3  SING N N 14 
EKN CA  H4  SING N N 15 
EKN OXT H5  SING N N 16 
EKN N   H6  SING N N 17 
EKN CAG H8  SING N N 18 
EKN CAG H9  SING N N 19 
EKN CAF H10 SING N N 20 
EKN CAF H11 SING N N 21 
EKN NAA H12 SING N N 22 
EKN NAA H13 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 
EKN InChI            InChI                1.03  "InChI=1S/C6H12N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1" 
EKN InChIKey         InChI                1.03  PDDUTYPDHMQVSU-BYPYZUCNSA-N                                                                
EKN SMILES_CANONICAL CACTVS               3.385 "NCCN[C@@H](CC(O)=O)C(O)=O"                                                                
EKN SMILES           CACTVS               3.385 "NCCN[CH](CC(O)=O)C(O)=O"                                                                  
EKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CN[C@@H](CC(=O)O)C(=O)O)N"                                                              
EKN SMILES           "OpenEye OEToolkits" 2.0.6 "C(CNC(CC(=O)O)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 
EKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(2-azanylethylamino)butanedioic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EKN "Create component" 2018-03-26 RCSB 
EKN "Initial release"  2018-05-16 RCSB 
# 
