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 #