data_AE5 # _chem_comp.id AE5 _chem_comp.name "N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H14 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-23 _chem_comp.pdbx_modified_date 2014-07-03 _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 234.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AE5 _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 4M54 _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 AE5 O01 O01 O 0 1 N N N -14.348 28.126 2.323 4.545 0.489 0.586 O01 AE5 1 AE5 C02 C02 C 0 1 N N N -14.108 29.358 2.217 3.847 1.323 0.060 C02 AE5 2 AE5 O03 O03 O 0 1 N N N -13.923 30.051 3.249 4.323 2.561 -0.150 O03 AE5 3 AE5 C04 C04 C 0 1 N N N -14.041 29.999 0.842 2.444 0.973 -0.365 C04 AE5 4 AE5 C05 C05 C 0 1 N N N -13.468 31.394 0.938 2.157 -0.490 -0.019 C05 AE5 5 AE5 C06 C06 C 0 1 N N S -12.523 31.644 -0.247 0.733 -0.845 -0.450 C06 AE5 6 AE5 N07 N07 N 0 1 N N N -11.715 32.768 0.021 -0.228 -0.064 0.339 N07 AE5 7 AE5 C08 C08 C 0 1 N N N -10.618 32.379 0.867 -1.496 0.097 -0.384 C08 AE5 8 AE5 C09 C09 C 0 1 N N S -9.506 33.435 0.780 -2.469 0.915 0.468 C09 AE5 9 AE5 N10 N10 N 0 1 N N N -8.453 32.944 -0.027 -2.621 0.279 1.783 N10 AE5 10 AE5 C11 C11 C 0 1 N N N -8.978 33.738 2.167 -3.809 0.976 -0.219 C11 AE5 11 AE5 O12 O12 O 0 1 N N N -9.642 34.482 2.955 -4.010 1.844 -1.222 O12 AE5 12 AE5 O13 O13 O 0 1 N N N -7.890 33.259 2.532 -4.703 0.243 0.134 O13 AE5 13 AE5 C14 C14 C 0 1 N N N -13.310 31.882 -1.514 0.491 -2.316 -0.223 C14 AE5 14 AE5 O15 O15 O 0 1 N N N -12.727 32.365 -2.540 -0.390 -2.675 0.521 O15 AE5 15 AE5 O16 O16 O 0 1 N N N -14.548 31.601 -1.564 1.256 -3.226 -0.846 O16 AE5 16 AE5 H1 H1 H 0 1 N N N -13.997 29.499 4.019 5.229 2.737 0.136 H1 AE5 17 AE5 H2 H2 H 0 1 N N N -15.054 30.052 0.417 1.735 1.616 0.157 H2 AE5 18 AE5 H3 H3 H 0 1 N N N -13.401 29.388 0.188 2.343 1.118 -1.440 H3 AE5 19 AE5 H4 H4 H 0 1 N N N -12.909 31.497 1.880 2.866 -1.133 -0.540 H4 AE5 20 AE5 H5 H5 H 0 1 N N N -14.286 32.129 0.915 2.258 -0.635 1.057 H5 AE5 21 AE5 H6 H6 H 0 1 N N N -11.895 30.751 -0.384 0.606 -0.616 -1.508 H6 AE5 22 AE5 H7 H7 H 0 1 N N N -11.359 33.135 -0.838 -0.378 -0.483 1.244 H7 AE5 23 AE5 H9 H9 H 0 1 N N N -10.967 32.299 1.907 -1.314 0.615 -1.326 H9 AE5 24 AE5 H10 H10 H 0 1 N N N -10.226 31.406 0.536 -1.926 -0.884 -0.586 H10 AE5 25 AE5 H11 H11 H 0 1 N N N -9.925 34.355 0.347 -2.080 1.925 0.595 H11 AE5 26 AE5 H12 H12 H 0 1 N N N -7.728 33.631 -0.084 -2.981 -0.659 1.692 H12 AE5 27 AE5 H13 H13 H 0 1 N N N -8.087 32.106 0.377 -1.749 0.285 2.291 H13 AE5 28 AE5 H15 H15 H 0 1 N N N -9.173 34.572 3.776 -4.886 1.847 -1.632 H15 AE5 29 AE5 H16 H16 H 0 1 N N N -14.886 31.808 -2.427 1.064 -4.156 -0.669 H16 AE5 30 # 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 AE5 O15 C14 DOUB N N 1 AE5 O16 C14 SING N N 2 AE5 C14 C06 SING N N 3 AE5 C06 N07 SING N N 4 AE5 C06 C05 SING N N 5 AE5 N10 C09 SING N N 6 AE5 N07 C08 SING N N 7 AE5 C09 C08 SING N N 8 AE5 C09 C11 SING N N 9 AE5 C04 C05 SING N N 10 AE5 C04 C02 SING N N 11 AE5 C11 O13 DOUB N N 12 AE5 C11 O12 SING N N 13 AE5 C02 O01 DOUB N N 14 AE5 C02 O03 SING N N 15 AE5 O03 H1 SING N N 16 AE5 C04 H2 SING N N 17 AE5 C04 H3 SING N N 18 AE5 C05 H4 SING N N 19 AE5 C05 H5 SING N N 20 AE5 C06 H6 SING N N 21 AE5 N07 H7 SING N N 22 AE5 C08 H9 SING N N 23 AE5 C08 H10 SING N N 24 AE5 C09 H11 SING N N 25 AE5 N10 H12 SING N N 26 AE5 N10 H13 SING N N 27 AE5 O12 H15 SING N N 28 AE5 O16 H16 SING N N 29 # 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 AE5 SMILES ACDLabs 12.01 "O=C(O)C(N)CNC(C(=O)O)CCC(=O)O" AE5 InChI InChI 1.03 "InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1" AE5 InChIKey InChI 1.03 XYQHCOGLGSNTNV-WHFBIAKZSA-N AE5 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CN[C@@H](CCC(O)=O)C(O)=O)C(O)=O" AE5 SMILES CACTVS 3.385 "N[CH](CN[CH](CCC(O)=O)C(O)=O)C(O)=O" AE5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC(=O)O)[C@@H](C(=O)O)NC[C@@H](C(=O)O)N" AE5 SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(=O)O)C(C(=O)O)NCC(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 AE5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid" AE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]amino]pentanedioic 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 AE5 "Create component" 2013-08-23 RCSB AE5 "Initial release" 2014-07-08 RCSB #